Maintaining comprehensive and up-to-date knowledge graphs (KGs) is critical for modern AI systems, but manual curation struggles to scale with the rapid growth of scientific literature. This paper presents KARMA, a novel framework employing multi-agent large language models (LLMs) to automate KG enrichment through structured analysis of unstructured text. Our approach employs nine collaborative agents, spanning entity discovery, relation extraction, schema alignment, and conflict resolution that iteratively parse documents, verify extracted knowledge, and integrate it into existing graph structures while adhering to domain-specific schema. Experiments on 1,200 PubMed articles from three different domains demonstrate the effectiveness of KARMA in knowledge graph enrichment, with the identification of up to 38,230 new entities while achieving 83.1\% LLM-verified correctness and reducing conflict edges by 18.6\% through multi-layer assessments.

Two narratives about machine learning ecosystems grew out of recent algorithmic fairness discourse. In one, dubbed \emph{monoculture}, algorithmic ecosystems tend toward homogeneity akin to a single model making all decisions. Individuals then face the risk of systematic exclusion with no recourse. In the other, \emph{model multiplicity}, many models solve the same task with similar accuracy, causing excessive variation in outcomes. Both narratives are compelling, yet, seemingly at odds: model multiplicity can’t exist in a strict monoculture. In this work, we conduct a comprehensive empirical evaluation to test both claims. We work from the premise that increasingly decision makers will use large language models for consequential prediction tasks. We therefore examine 50 language models, open source models ranging in size from 1B to 141B parameters and state-of-the-art commercial models, under 4 different prompt variations, and across 6 different prediction tasks. Evaluating both new and old quantitative measures of monoculture and multiplicity, we find the empirical landscape sits between the two extremes. Each narrative finds some empirical support, but neither is dominant. Systematic exclusion with no recourse is rare, but model similarity is real. Even when starting from a single model, prompt variation induces some diversity in predictions. Our results contribute critical empirical grounding to ongoing debates and point toward a middle ground between monoculture and multiplicity as the most realistic outcome.

The feedback that AI systems (e.g., recommender systems, chatbots) collect from user interactions is a crucial source of training data. While short-term feedback (e.g., clicks, engagement) is widely used for training, there is ample evidence that optimizing short-term feedback does not necessarily achieve the desired long-term objectives. Unfortunately, directly optimizing for long-term objectives is challenging, and we identify the disconnect in the timescales of short-term interventions (e.g., rankings) and the long-term feedback (e.g., user retention) as one of the key obstacles. To overcome this disconnect, we introduce the framework of MultiScale Policy Learning to contextually reconcile that AI systems need to act and optimize feedback at multiple interdependent timescales. Following a PAC-Bayes motivation, we show how the lower timescales with more plentiful data can provide a data-dependent hierarchical prior for faster learning at higher scales, where data is more scarce. As a result, the policies at all levels effectively optimize for the long-term. We instantiate the framework with MultiScale Off-Policy Bandit Learning (MSBL) and demonstrate its effectiveness on three tasks relating to recommender and conversational systems.

Alignment with human preferences is commonly framed using a universal reward function, even though human preferences are inherently heterogeneous. We formalize this heterogeneity by introducing user types and examine the limits of the homogeneity assumption. We show that aligning to heterogeneous preferences with a single policy is best achieved using the average reward across user types. However, this requires additional information about annotators. We examine improvements under different information settings, focusing on direct alignment methods. We find that minimal information can yield first-order improvements, while full feedback from each user type leads to consistent learning of the optimal policy. Surprisingly, however, no sample-efficient consistent direct loss exists in this latter setting. These results reveal a fundamental tension between consistency and sample efficiency in direct policy alignment.

Human social interactions depend on the ability to infer others' unspoken intentions, emotions, and beliefs—a cognitive skill grounded in the psychological concept of Theory of Mind (ToM). While large language models (LLMs) excel in semantic understanding tasks, they struggle with the ambiguity and contextual nuance inherent in human communication. To bridge this gap, we introduce MetaMind, a multi-agent framework inspired by psychological theories of metacognition, designed to emulate human-like social reasoning. MetaMind decomposes social understanding into three collaborative stages: (1) a Theory-of-Mind Agent generates hypotheses about user mental states (e.g., intent, emotion), (2) a Moral Agent refines these hypotheses using cultural norms and ethical constraints, and (3) a Response Agent generates contextually appropriate responses while validating alignment with inferred intent. Our framework achieves state-of-the-art performance across three challenging benchmarks, with 35.7% improvement in real-world social scenarios and 6.2% gain in ToM reasoning. Notably, it enables LLMs to match human-level performance on key ToM tasks for the first time. Ablation studies confirm the necessity of all components, which showcase the framework’s ability to balance contextual plausibility, social appropriateness, and user adaptation. This work advances AI systems toward human-like social intelligence, with applications in empathetic dialogue and culturally sensitive interactions. Code is available at https://github.com/XMZhangAI/MetaMind.

The advent of large language models (LLMs) offers unprecedented opportunities to reimagine peer review beyond the constraints of traditional workflows. Despite these opportunities, prior efforts have largely focused on replicating traditional review workflows with LLMs serving as direct substitutes for human reviewers, while limited attention has been given to exploring new paradigms that fundamentally rethink how LLMs can participate in the academic review process. In this paper, we introduce and explore a novel mechanism that employs LLM agents to perform pairwise comparisons among manuscripts instead of individual scoring. By aggregating outcomes from substantial pairwise evaluations, this approach enables a more accurate and robust measure of relative manuscript quality. Our experiments demonstrate that this comparative approach significantly outperforms traditional rating-based methods in identifying high-impact papers. However, our analysis also reveals emergent biases in the selection process, notably a reduced novelty in research topics and an increased institutional imbalance. These findings highlight both the transformative potential of rethinking peer review with LLMs and critical challenges that future systems must address to ensure equity and diversity.

AI audits play a critical role in AI accountability and safety. They are particularly salient in anti-discrimination law. Several areas of anti-discrimination law implicate what is known as the "less discriminatory alternative" (LDA) requirement, under which a protocol is defensible if no less discriminatory model that achieves comparable performance can be found with reasonable effort. Notably, the burden of proving an LDA exists typically falls on the claimant (the party alleging discrimination). This creates a significant hurdle in AI cases, as the claimant would seemingly need to train a less discriminatory yet high-performing model, a task requiring resources and expertise beyond most litigants. Moreover, developers often restrict access to their models and data as trade secrets, hindering replicability. In this work, we present a procedure enabling claimants to determine if an LDA exists, even when they have limited compute, data, and model access. To illustrate our approach, we focus on the setting in which fairness is given by demographic parity and performance by binary cross-entropy loss. As our main result, we provide a novel closed-form upper bound for the loss-fairness Pareto frontier (PF). This expression is powerful because the claimant can use it to fit the PF in the ''low-resource regime," then extrapolate the PF that applies to the (large) model being contested, all without training a single large model. The expression thus serves as a scaling law for loss-fairness PFs. To use this scaling law, the claimant would require a small subsample of the train/test data. Then, for a given compute budget, the claimant can fit the context-specific PF by training as few as 7 (small) models. We stress test our main result in simulations, finding that our scaling law applies even when the exact conditions of our theory do not hold.

Explaining complex machine learning models is a fundamental challenge when developing safe and trustworthy deep learning applications. To date, a broad selection of explainable AI (XAI) algorithms exist. One popular choice is SmoothGrad, which has been conceived to alleviate the well-known shattered gradient problem by smoothing gradients through convolution. SmoothGrad proposes to solve this high-dimensional convolution integral by sampling -- typically approximating the convolution with limited precision. Higher numbers of samples would amount to higher precision in approximating the convolution but also to higher computing demand, therefore in practice only few samples are used in SmoothGrad. In this work we propose a well founded novel method SmoothDiff to resolve this tradeoff yielding a speedup of over two orders of magnitude. Specifically, SmoothDiff leverages automatic differentiation to decompose the expected values of Jacobians across a network architecture, directly targeting only the non-linearities responsible for shattered gradients and making it easy to implement. We demonstrate SmoothDiff's excellent speed and performance in a number of experiments and benchmarks. Thus, SmoothDiff greatly enhances the usability (quality and speed) of SmoothGrad -- a popular workhorse of XAI.

Sparse Autoencoders (SAEs) have recently gained attention as a means to improve the interpretability and steerability of Large Language Models (LLMs), both of which are essential for AI safety. In this work, we extend the application of SAEs to Vision-Language Models (VLMs), such as CLIP, and introduce a comprehensive framework for evaluating monosemanticity at the neuron-level in visual representations. To ensure that our evaluation aligns with human perception, we propose a benchmark derived from a large-scale user study. Our experimental results reveal that SAEs trained on VLMs significantly enhance the monosemanticity of individual neurons, with sparsity and wide latents being the most influential factors. Further, we demonstrate that applying SAE interventions on CLIP's vision encoder directly steers multimodal LLM outputs (e.g., LLaVA), without any modifications to the underlying language model. These findings emphasize the practicality and efficacy of SAEs as an unsupervised tool for enhancing both interpretability and control of VLMs. Code and benchmark data are available at https://github.com/ExplainableML/sae-for-vlm.

The unusual properties of in-context learning (ICL) have prompted investigations into the internal mechanisms of large language models. Prior work typically focuses on either special attention heads or task vectors at specific layers, but lacks a unified framework linking these components to the evolution of hidden states across layers that ultimately produce the model’s output. In this paper, we propose such a framework for ICL in classification tasks by analyzing two geometric factors that govern performance: the separability and alignment of query hidden states. A fine-grained analysis of layer-wise dynamics reveals a striking two-stage mechanism—separability emerges in early layers, while alignment develops in later layers. Ablation studies further show that Previous Token Heads drive separability, while Induction Heads and task vectors enhance alignment. Our findings thus bridge the gap between attention heads and task vectors, offering a unified account of ICL’s underlying mechanisms.

Traffic flow data are of great value in smart city applications. However, limited by data collection costs and privacy sensitivity, it is rather difficult to obtain large-scale traffic flow data. Therefore, various data generation methods have been proposed in the literature. Nevertheless, these methods often require data from a specific city for training and are difficult to directly apply to new cities lacking data. To address this problem, this paper proposes a retrieval-augmented diffusion generation model with representation alignment. We use data from multiple source cities for training, extract consistent representations across multiple cities, and leverage retrieval-augmented generation (RAG) technology to incorporate historical data from source cities under similar conditions into the condition, aiming to improve the accuracy of data generation in the target city. Experiments on four real-world datasets demonstrate that, compared with existing deep learning methods, our method achieves better cross-city transfer performance.

Complex games have long been an important benchmark for testing the progress of artificial intelligence algorithms. AlphaGo, AlphaZero, and MuZero have defeated top human players in Go and Chess, garnering widespread societal attention towards artificial intelligence. Concurrently, large language models (LLMs) have exhibited remarkable capabilities across various tasks, raising the question of whether LLMs can achieve similar success in complex games. In this paper, we explore the potential of LLMs in mastering complex card games. We systematically assess the learning capabilities of LLMs across eight diverse card games, evaluating the impact of fine-tuning on high-quality gameplay data, and examining the models' ability to retain general capabilities while mastering these games. Our findings indicate that: (1) LLMs can approach the performance of strong game AIs through supervised fine-tuning on high-quality data, (2) LLMs can achieve a certain level of proficiency in multiple complex card games simultaneously, with performance augmentation for games with similar rules and conflicts for dissimilar ones, and (3) LLMs experience a decline in general capabilities when mastering complex games, but this decline can be mitigated by integrating a certain amount of general instruction data. The evaluation results demonstrate strong learning ability and versatility of LLMs. The code is available at https://github.com/THUDM/LLM4CardGame

Large Language Models (LLMs) have achieved remarkable performance by capturing complex interactions between input features. To identify these interactions, most existing approaches require enumerating all possible combinations of features up to a given order, causing them to scale poorly with the number of inputs $n$. Recently, Kang et al. (2025) proposed SPEX, an information-theoretic approach that uses interaction sparsity to scale to $n \approx 10^3$ features. SPEX greatly improves upon prior methods but requires tens of thousands of model inferences, which can be prohibitive for large models. In this paper, we observe that LLM feature interactions are often *hierarchical*—higher-order interactions are accompanied by their lower-order subsets—which enables more efficient discovery. To exploit this hierarchy, we propose ProxySPEX, an interaction attribution algorithm that first fits gradient boosted trees to masked LLM outputs and then extracts the important interactions. Experiments across four challenging high-dimensional datasets show that ProxySPEX more faithfully reconstructs LLM outputs by 20\% over marginal attribution approaches while using *$10\times$ fewer inferences* than SPEX. By accounting for interactions, ProxySPEX efficiently identifies the most influential features, providing a scalable approximation of their Shapley values. Further, we apply ProxySPEX to two interpretability tasks. *Data attribution*, where we identify interactions among CIFAR-10 training samples that influence test predictions, and *mechanistic interpretability*, where we uncover interactions between attention heads, both within and across layers, on a question-answering task. The ProxySPEX algorithm is available at .

Motivated by the hypothesis that neural network representations encode abstract, interpretable features as linearly accessible, approximately orthogonal directions, sparse autoencoders (SAEs) have become a popular tool in interpretability literature. However, recent work has demonstrated phenomenology of model representations that lies outside the scope of this hypothesis, showing signatures of hierarchical, nonlinear, and multi-dimensional features. This raises the question: do SAEs represent features that possess structure at odds with their motivating hypothesis? If not, does avoiding this mismatch help identify said features and gain further insights into neural network representations? To answer these questions, we take a construction-based approach and re-contextualize the popular matching pursuit (MP) algorithm from sparse coding to design MP-SAE—an SAE that unrolls its encoder into a sequence of residual-guided steps, allowing it to capture hierarchical and nonlinearly accessible features. Comparing this architecture with existing SAEs on a mixture of synthetic and natural data settings, we show: (i) hierarchical concepts induce conditionally orthogonal features, which existing SAEs are unable to faithfully capture, and (ii) the nonlinear encoding step of MP-SAE recovers highly meaningful features, helping us unravel shared structure in the seemingly dichotomous representation spaces of different modalities in a vision-language model, hence demonstrating the assumption that useful features are solely linearly accessible is insufficient. We also show that the sequential encoder principle of MP-SAE affords an additional benefit of adaptive sparsity at inference time, which may be of independent interest. Overall, we argue our results provide credence to the idea that interpretability should begin with the phenomenology of representations, with methods emerging from assumptions that fit it.

When applicants get rejected by a high-stakes algorithmic decision system, recourse explanations provide actionable suggestions for applicants on how to change their input features to get a positive evaluation. A crucial yet overlooked phenomenon is that recourse explanations are performative: When many applicants act according to their recommendations, their collective behavior may shift the data distribution and, once the model is refitted, also the decision boundary. Consequently, the recourse algorithm may render its own recommendations invalid, such that applicants who make the effort of implementing their recommendations may be rejected again when they reapply. In this work, we formally characterize the conditions under which recourse explanations remain valid under their own performative effects. In particular, we prove that recourse actions may become invalid if they are influenced by or if they intervene on non-causal variables. Based on this analysis, we caution against the use of standard counterfactual explanations and causal recourse methods, and instead advocate for recourse methods that recommend actions exclusively on causal variables.

With origins in game-theory, probabilistic values like Shapley values, Banzhaf values, and semi-values have emerged as a central tool in explainable AI. They are used for feature attribution, data attribution, data valuation, and more. Since all of these values require exponential time to compute exactly, research has focused on efficient approximation methods using two techniques: Monte Carlo sampling and linear regression formulations. In this work, we present a new way of combining both of these techniques. Our approach is more flexible than prior algorithms, allowing for linear regression to be replaced with any function family whose probabilistic values can be computed efficiently. This allows us to harness the accuracy of tree-based models like XGBoost, while still producing unbiased estimates. From experiments across eight datasets, we find that our methods give state-of-the-art performance for estimating probabilistic values. For Shapley values, the error of our methods is up to $6\times$ lower than Permutation SHAP (the most popular Monte Carlo method), $2.75\times$ lower than Kernel SHAP (the most popular linear regression method), and $1.75\times$ lower than Leverage SHAP (the prior state-of-the-art Shapley value estimator). For more general probabilistic values, we can obtain error up to $60\times$ lower than prior work.

Information diffusion prediction, which aims to forecast future infected users during the information spreading process on social platforms, is a challenging and critical task for public opinion analysis. With the development of social platforms, mass communication has become increasingly widespread. However, most existing methods based on GNNs and sequence models mainly focus on structural and temporal patterns in social networks, suffering from spurious diffusion connections and insufficient information for the diffusion analysis. We leverage strong reasoning capability of LLMs and develop a LL**M**-based causal framework for d**i**ffusion inf**l**uence **d**erivation (MILD). Comprehensively integrating four key factors of social diffusion, i.e., connections, active timelines, user profiles, and comments, MILD causally infers authentic diffusion links to construct a diffusion influence graph $G_I$. To validate the quality and reliability of our constructed graph $G_I$, we proposed a newly designed set of evaluation metrics w.r.t. diffusion prediction. We show MILD provides a reliable information diffusion structure that 12% absolutely better than the social network structure and achieves the state-of-the-art performance on diffusion prediction. MILD is expected to contribute to high-quality, more explainable, and more trustworthy public opinion analysis.

Diffusion models have shown remarkable abilities in generating realistic and high-quality images from text prompts. However, a trained model remains largely black-box; little do we know about the roles of its components in exhibiting a concept such as objects or styles. Recent works employ causal tracing to localize knowledge-storing layers in generative models without showing how other layers contribute to the target concept. In this work, we approach diffusion models' interpretability problem from a more general perspective and pose a question: \textit{``How do model components work jointly to demonstrate knowledge?''}. To answer this question, we decompose diffusion models using component attribution, systematically unveiling the importance of each component (specifically the model parameter) in generating a concept. The proposed framework, called \textbf{C}omponent \textbf{A}ttribution for \textbf{D}iffusion Model (CAD), discovers the localization of concept-inducing (positive) components, while interestingly uncovers another type of components that contribute negatively to generating a concept, which is missing in the previous knowledge localization work. Based on this holistic understanding of diffusion models, we present and empirically evaluate one utility of component attribution in controlling the generation process. Specifically, we introduce two fast, inference-time model editing algorithms, CAD-Erase and CAD-Amplify; in particular, CAD-Erase enables erasure and CAD-Amplify allows amplification of a generated concept by ablating the positive and negative components, respectively, while retaining knowledge of other concepts. Extensive experimental results validate the significance of both positive and negative components pinpointed by our framework, demonstrating the potential of providing a complete view of interpreting generative models.

Measuring the alignment between representations lets us understand similarities between the feature spaces of different models, such as Vision Transformers trained under diverse paradigms. However, traditional measures for representational alignment yield only scalar values that obscure how these spaces agree in terms of learned features. To address this, we combine alignment analysis with concept discovery, allowing a fine-grained breakdown of alignment into individual concepts. This approach reveals both universal concepts across models and each representation’s internal concept structure. We introduce a new definition of concepts as non-linear manifolds, hypothesizing they better capture the geometry of the feature space. A sanity check demonstrates the advantage of this manifold-based definition over linear baselines for concept-based alignment. Finally, our alignment analysis of four different ViTs shows that increased supervision tends to reduce semantic organization in learned representations.

Residual connection has been extensively studied and widely applied at the model architecture level. However, its potential in the more challenging data-centric approaches remains unexplored. In this work, we introduce the concept of Data Residual Matching for the first time, leveraging data-level skip connections to facilitate data generation and mitigate data information vanishing. This approach maintains a balance between newly acquired knowledge through pixel space optimization and existing core local information identification within raw data modalities, specifically for the dataset distillation task. Furthermore, by incorporating optimization-level refinements, our method significantly improves computational efficiency, achieving superior performance while reducing training time and peak GPU memory usage by 50\%. Consequently, the proposed method Fast and Accurate Data Residual Matching for Dataset Distillation (FADRM) establishes a new state-of-the-art, demonstrating substantial improvements over existing methods across multiple dataset benchmarks in both efficiency and effectiveness. For instance, with ResNet-18 as the student model and a 0.8\% compression ratio on ImageNet-1K, the method achieves 47.7\% test accuracy in single-model dataset distillation and 50.0\% in multi-model dataset distillation, surpassing RDED by +5.7\% and outperforming state-of-the-art multi-model approaches, EDC and CV-DD, by +1.4\% and +4.0\%.

Careful curation of data sources can significantly improve the performance of LLM pre-training, but predominant approaches rely heavily on intuition or costly trial-and-error, making them difficult to generalize across different data domains and downstream tasks. Although scaling laws can provide a principled and general approach for data curation, standard deterministic extrapolation from small-scale experiments to larger scales requires strong assumptions on the reliability of such extrapolation, whose brittleness has been highlighted in prior works. In this paper, we introduce a probabilistic extrapolation framework for data mixture optimization that avoids rigid assumptions and explicitly models the uncertainty in performance across decision variables. We formulate data curation as a sequential decision-making problem–multi-fidelity, multi-scale Bayesian optimization–where {data mixtures, model scale, training steps} are adaptively selected to balance training cost and potential information gain. Our framework naturally gives rise to algorithm prototypes that leverage noisy information from inexpensive experiments to systematically inform costly training decisions. To accelerate methodological progress, we build a simulator based on 472 language model pre-training runs with varying data compositions from the SlimPajama dataset. We observe that even simple kernels and acquisition functions can enable principled decisions across training models from 20M to 1B parameters and achieve 2.6x and 3.3x speedups compared to multi-fidelity BO and random search baselines. Taken together, our framework underscores potential efficiency gains achievable by developing principled and transferable data mixture optimization methods. Our code is publicly available at https://github.com/namkoong-lab/data-recipes.

Pretrained Large Language Models (LLMs) achieve strong performance across a wide range of tasks, yet exhibit substantial variability in the various layers' training quality with respect to specific downstream applications, limiting their downstream performance. It is therefore critical to estimate layer-wise training quality in a manner that accounts for both model architecture and training data. However, existing approaches predominantly rely on model-centric heuristics (such as spectral statistics, outlier detection, or uniform allocation) while overlooking the influence of data. To address these limitations, we propose LayerIF, a data-driven framework that leverages Influence Functions to quantify the training quality of individual layers in a principled and task-sensitive manner. By isolating each layer's gradients and measuring the sensitivity of the validation loss to training examples by computing layer-wise influences, we derive data-driven estimates of layer importance. Notably, our method produces task-specific layer importance estimates for the same LLM, revealing how layers specialize for different test-time evaluation tasks. We demonstrate the utility of our scores by leveraging them for two downstream applications: (a) expert allocation in LoRA-MoE architectures and (b) layer-wise sparsity distribution for LLM pruning. Experiments across multiple LLM architectures demonstrate that our model-agnostic, influence-guided allocation leads to consistent gains in task performance.

Fine-tuning large language models (LLMs) using diverse datasets is crucial for enhancing their overall performance across various domains. In practical scenarios, existing methods based on modeling the mixture proportions of data composition often struggle with data whose domain labels are missing, imprecise or non-normalized, while methods based on data selection usually encounter difficulties in balancing multi-domain performance. To address these challenges, in this work, we investigate the role of data diversity in enhancing the overall abilities of LLMs by empirically constructing contrastive data pools and theoretically deriving explanations. Building upon the insights gained, we propose a new method that gives the LLM a dual identity: an output model to cognitively probe and select data based on diversity reward, as well as an input model to be tuned with the selected data. Extensive experiments show that the proposed method notably boosts performance across domain-undetermined data and a series of foundational downstream tasks when applied to various advanced LLMs. We release our code and hope this study can shed light on the understanding of data diversity and advance feedback-driven data-model co-design for LLMs.

High-quality supervised finetuning (SFT) data are essential for unlocking pretrained LLMs’ capabilities. Typically, instructions are paired with responses from various sources—by human annotators or other LMs—which are often out of the distribution of the target model to be finetuned. At scale, this mismatch can lead to diminishing returns and even hurt model performance and robustness. We hypothesize that SFT is most effective when the data is aligned with the model’s pretrained distribution, and propose GRAPE—a novel SFT framework that tailors supervision to the target model. For each instruction, it gathers responses from various sources and selects the one that aligns most closely to the model’s pretrained distribution, as measured by the normalized probability. Standard SFT is then performed on these selected responses. We first evaluate GRAPE in a controlled experiment, sampling multiple responses per question in the UltraInteract dataset from diverse models. We finetune using GRAPE-selected data on LMs from different families, including LLaMA-1-8B, Mistral-7B, and Qwen2.5-7B. GRAPE significantly outperforms strong baselines—including distilling from the strongest model—with absolute gains up to 13.8% averaged across benchmarks, and outperforms a 3× larger data baseline with improvements up to 17.3%. GRAPE's benefits generalize to off-the-shelf SFT data. When used to subsample from the post-training data of Tulu3 and Olmo-2, GRAPE surpasses strong baselines trained on 4.5× more data by 6.1%, and outperforms state-of-the-art selection methods by 3.9% on average. Notably, with only 1/3 the data and half the training epochs, GRAPE enables LLaMA-1-8B to exceed Tulu3-SFT performance by 3.5%. Our findings highlight that aligning supervision with the pretrained distribution provides a simple yet powerful strategy to improve both the efficiency and effectiveness of SFT.

Multimodal dataset distillation aims to synthesize a small set of image-text pairs that enables efficient training of large-scale vision-language models. While dataset distillation has shown promise in unimodal tasks, extending it to multimodal contrastive learning presents key challenges: learning cross-modal alignment and managing the high computational cost of large encoders. Prior approaches address scalability by freezing the text encoder and update only the image encoder and text projection layer. However, we find this severely limits semantic alignment and becomes a bottleneck for performance scaling. We propose CovMatch, a scalable dataset distillation framework that aligns the cross-covariance of real and synthetic features while regularizing feature distributions within each modality. Unlike prior approaches, CovMatch enables joint optimization of both encoders, leading to stronger cross-modal alignment and improved performance. Evaluated on Flickr30K and COCO, CovMatch outperforms state-of-the-art multimodal distillation methods and achieves up to 6.8\% absolute gains in retrieval accuracy using only 500 synthetic pairs.

Evaluating large language models (LLMs) poses significant challenges, particularly due to issues of data contamination and the leakage of correct answers. To address these challenges, we introduce ThinkBench, a novel evaluation framework designed to robustly evaluate the reasoning capability of LLMs. ThinkBench proposes a dynamic data generation method for constructing out-of-distribution (OOD) datasets and offers an OOD dataset that contains 2,912 samples drawn from reasoning tasks. ThinkBench unifies the evaluation of reasoning models and non-reasoning models. We evaluate 16 LLMs and 4 PRMs under identical experimental conditions and show that most of the LLMs' performance are far from robust and they face a certain level of data leakage. By dynamically generating OOD datasets, ThinkBench effectively provides a reliable evaluation of LLMs and reduces data contamination impact. Our data and codes are available at https://github.com/huangshulin123/ThinkBench.

As an essential vision task, infrared small target detection (IRSTD) has seen significant advancements through deep learning. However, critical limitations in current evaluation protocols impede further progress. First, existing methods rely on fragmented pixel- and target-level specific metrics, which fails to provide a comprehensive view of model capabilities. Second, an excessive emphasis on overall performance scores obscures crucial error analysis, which is vital for identifying failure modes and improving real-world system performance. Third, the field predominantly adopts dataset-specific training-testing paradigms, hindering the understanding of model robustness and generalization across diverse infrared scenarios. This paper addresses these issues by introducing a hybrid-level metric incorporating pixel- and target-level performance, proposing a systematic error analysis method, and emphasizing the importance of cross-dataset evaluation. These aim to offer a more thorough and rational hierarchical analysis framework, ultimately fostering the development of more effective and robust IRSTD models. An open-source toolkit has be released to facilitate standardized benchmarking.

The rapid advancement of next-token-prediction models has led to widespread adoption across modalities, enabling the creation of realistic synthetic media. In the audio domain, while autoregressive speech models have propelled conversational interactions forward, the potential for misuse, such as impersonation in phishing schemes or crafting misleading speech recordings, has also increased. Security measures such as watermarking have thus become essential to ensuring the authenticity of digital media. Traditional statistical watermarking methods used for autoregressive language models face challenges when applied to autoregressive audio models, due to the inevitable ``retokenization mismatch'' - the discrepancy between original and retokenized discrete audio token sequences. To address this, we introduce Aligned-IS, a novel, distortion-free watermark, specifically crafted for audio generation models. This technique utilizes a clustering approach that treats tokens within the same cluster equivalently, effectively countering the retokenization mismatch issue. Our comprehensive testing on prevalent audio generation platforms demonstrates that Aligned-IS not only preserves the quality of generated audio but also significantly improves the watermark detectability compared to the state-of-the-art distortion-free watermarking adaptations, establishing a new benchmark in secure audio technology applications.

Disaggregated evaluation across subgroups is critical for assessing the fairness of machine learning models, but its uncritical use can mislead practitioners. We show that equal performance across subgroups is an unreliable measure of fairness when data are representative of the relevant populations but reflective of real-world disparities. Furthermore, when data are not representative due to selection bias, both disaggregated evaluation and alternative approaches based on conditional independence testing may be invalid without explicit assumptions regarding the bias mechanism. We use causal graphical models to characterize fairness properties and metric stability across subgroups under different data generating processes. Our framework suggests complementing disaggregated evaluations with explicit causal assumptions and analysis to control for confounding and distribution shift, including conditional independence testing and weighted performance estimation. These findings have broad implications for how practitioners design and interpret model assessments given the ubiquity of disaggregated evaluation.

AI-based talking-head videoconferencing systems reduce bandwidth by transmitting a latent representation of a speaker’s pose and expression, which is used to synthesize frames on the receiver's end. However, these systems are vulnerable to “puppeteering” attacks, where an adversary controls the identity of another person in real-time. Traditional deepfake detectors fail here, as all video content is synthetic. We propose a novel biometric defense that detects identity leakage in the transmitted latent representation. Our metric-learning approach disentangles identity cues from pose and expression, enabling detection of unauthorized swaps. Experiments across multiple talking-head models show that our method consistently outperforms prior defenses, operates in real time on consumer GPUs, and generalizes well to out-of-distribution data. By targeting the latent features shared during normal operation, our method offers a practical and robust safeguard against puppeteering.

Current LLM unlearning methods are not robust. A few steps of finetuning can revert their effects. We begin by showing that this is true even for an idealized form of unlearning: training to imitate a model that was never trained on unwanted information. This shows that training a model can drastically modify its input-output behavior while leaving its underlying capabilities intact. In light of this dynamic, we show our main result. Training a randomly initialized student on the outputs of an unlearned model transfers behaviors while leaving latent capabilities behind. In short, distillation robustifies unlearning. Based on this result, we propose Unlearn-Noise-Distill-on-Outputs (UNDO), a scalable method that distills an unlearned model into a noised copy of itself. UNDO introduces a tunable tradeoff between compute cost and robustness, establishing a new Pareto frontier on synthetic language and arithmetic tasks. At its strongest setting, UNDO matches the robustness of a model retrained from scratch with perfect data filtering while using only 60-80% of the compute and requiring only 0.01% of the pretraining data to be labeled. We also show that UNDO robustifies unlearning on the more realistic Weapons of Mass Destruction Proxy (WMDP) benchmark. Since distillation is widely used in practice, incorporating an unlearning step beforehand offers a convenient path to robust capability removal.

Graph generation models play pivotal roles in many real-world applications, from data augmentation to privacy-preserving. Despite their deployment successes, existing approaches often exhibit fairness issues, limiting their adoption in high-risk decision-making applications. Most existing fair graph generation works are based on autoregressive models that suffer from ordering sensitivity, while primarily addressing structural bias and overlooking the critical issue of feature bias. To this end, we propose FairGEM, a novel one-shot graph generation framework designed to mitigate both graph structural bias and node feature bias simultaneously. Furthermore, our theoretical analysis establishes that FairGEM delivers substantially stronger fairness guarantees than existing models while preserving generation quality. Extensive experiments across multiple real-world datasets demonstrate that FairGEM achieves superior performance in both generation quality and fairness.

There is growing concern over the safety of powerful diffusion models, as they are often misused to produce inappropriate, not-safe-for-work content or generate copyrighted material or data of individuals who wish to be forgotten. Many existing methods tackle these issues by heavily relying on text-based negative prompts or retraining the model to eliminate certain features or samples. In this paper, we take a radically different approach, directly modifying the sampling trajectory by leveraging a negation set (e.g., unsafe images, copyrighted data, or private data) to avoid specific regions of data distribution, without needing to retrain or fine-tune the model. We formally derive the relationship between the expected denoised samples that are safe and those that are unsafe, leading to our safe denoiser, which ensures its final samples are away from the area to be negated. We achieve state-of-the-art safety performance in large-scale datasets such as the CoPro dataset while also enabling significantly more cost-effective sampling than existing methodologies.

The advancement of diffusion models has enhanced the realism of AI-generated content but also raised concerns about misuse, necessitating robust copyright protection and tampering localization. Although recent methods have made progress toward unified solutions, their reliance on post hoc processing introduces considerable application inconvenience and compromises forensic reliability. We propose StableGuard, a novel framework that seamlessly integrates a binary watermark into the diffusion generation process, ensuring copyright protection and tampering localization in Latent Diffusion Models through an end-to-end design. We develop a Multiplexing Watermark VAE (MPW-VAE) by equipping a pretrained Variational Autoencoder (VAE) with a lightweight latent residual-based adapter, enabling the generation of paired watermarked and watermark-free images. These pairs, fused via random masks, create a diverse dataset for training a tampering-agnostic forensic network. To further enhance forensic synergy, we introduce a Mixture-of-Experts Guided Forensic Network (MoE-GFN) that dynamically integrates holistic watermark patterns, local tampering traces, and frequency-domain cues for precise watermark verification and tampered region detection. The MPW-VAE and MoE-GFN are jointly optimized in a self-supervised, end-to-end manner, fostering a reciprocal training between watermark embedding and forensic accuracy. Extensive experiments demonstrate that StableGuard consistently outperforms state-of-the-art methods in image fidelity, watermark verification, and tampering localization.

The rapid advancement of diffusion models has enabled high-fidelity and semantically rich text-to-image generation; however, ensuring fairness and safety remains an open challenge. Existing methods typically improve fairness and safety at the expense of semantic fidelity and image quality. In this work, we propose RespoDiff, a novel framework for responsible text-to-image generation that incorporates a dual-module transformation on the intermediate bottleneck representations of diffusion models. Our approach introduces two distinct learnable modules: one focused on capturing and enforcing responsible concepts, such as fairness and safety, and the other dedicated to maintaining semantic alignment with neutral prompts. To facilitate the dual learning process, we introduce a novel score-matching objective that enables effective coordination between the modules. Our method outperforms state-of-the-art methods in responsible generation by ensuring semantic alignment while optimizing both objectives without compromising image fidelity. Our approach improves responsible and semantically coherent generation by \textasciitilde20\% across diverse, unseen prompts. Moreover, it integrates seamlessly into large-scale models like SDXL, enhancing fairness and safety. The project page is available at https://vssilpa.github.io/respodiffprojectpage.

The open-source release of large language models (LLMs) enables malicious users to create unauthorized derivative models at low cost, posing significant threats to intellectual property (IP) and market stability. Existing IP protection methods either require access to model parameters or are vulnerable to fine-tuning attacks. To fill this gap, we propose ErrorTrace, a robust and black-box traceability mechanism for protecting LLM IP. Specifically, ErrorTrace leverages the unique error patterns of model families by mapping and analyzing their distinct error spaces, enabling robust and efficient IP protection without relying on internal parameters or specific query responses. Experimental results show that ErrorTrace achieves a traceability accuracy of 0.8518 for 27 base models when the suspect model is not included in ErrorTrace's training set, outperforming the baseline by 0.2593. Additionally,ErrorTrace successfully tracks 34 fine-tuned, pruned and merged models across various scenarios, demonstrating its broad applicability and robustness. In addition, ErrorTrace shows a certain level of resilience when subjected to adversarial attacks. Our code is available at: https://github.com/csdatazcc/ErrorTrace.

Foundation models are increasingly becoming better autonomous programmers, raising the prospect that they could also automate dangerous offensive cyber‑operations. Current frontier model audits probe the cybersecurity risks of such agents, but most fail to account for the degrees of freedom available to adversaries in the real world.In particular, with strong verifiers and financial incentives, agents for offensive cybersecurity are amenable to iterative improvement by would-be adversaries. We argue that assessments should take into account an expanded threat model in the context of cybersecurity, emphasizing the varying degrees of freedom that an adversary may possess in stateful and non-stateful environments within a fixed compute budget. We show that even with a relatively small compute budget (8 H100 GPU Hours in our study), adversaries can improve an agent's cybersecurity capability on InterCode CTF by more than 40\% relative to the baseline---without any external assistance. These results highlight the need to evaluate agents' cybersecurity risk in a dynamic manner, painting a more representative picture of risk.

Financial markets pose fundamental challenges for asset return prediction due to their high dimensionality, non-stationarity, and persistent volatility. Despite advances in large language models and multi-agent systems, current quantitative research pipelines suffer from limited automation, weak interpretability, and fragmented coordination across key components such as factor mining and model innovation. In this paper, we propose R&D-Agent for Quantitative Finance, in short R&D-Agent(Q), the first data-centric multi-agent framework designed to automate the full-stack research and development of quantitative strategies via coordinated factor-model co-optimization. R&D-Agent(Q) decomposes the quant process into two iterative stages: a Research stage that dynamically sets goal-aligned prompts, formulates hypotheses based on domain priors, and maps them to concrete tasks, and a Development stage that employs a code-generation agent, Co-STEER, to implement task-specific code, which is then executed in real-market backtests. The two stages are connected through a feedback stage that thoroughly evaluates experimental outcomes and informs subsequent iterations, with a multi-armed bandit scheduler for adaptive direction selection. Empirically, R&D-Agent(Q) achieves up to 2× higher annualized returns than classical factor libraries using 70% fewer factors, and outperforms state-of-the-art deep time-series models on real markets. Its joint factor–model optimization delivers a strong balance between predictive accuracy and strategy robustness. Our code is available at: https://github.com/microsoft/RD-Agent.

This position paper argues for two claims regarding AI testing and evaluation. First, to remain informative about deployment behaviour, evaluations need account for the possibility that AI systems understand their circumstances and reason strategically. Second, game-theoretic analysis can inform evaluation design by formalising and scrutinising the reasoning in evaluation-based safety cases. Drawing on examples from existing AI systems, a review of relevant research, and formal strategic analysis of a stylised evaluation scenario, we present evidence for these claims and motivate several research directions.

This position paper argues that the theoretical inconsistency often observed among Responsible AI (RAI) metrics, such as differing fairness definitions or trade-offs between accuracy and privacy, should be embraced as a valuable feature rather than a flaw to be eliminated. We contend that navigating these inconsistencies, by treating metrics as divergent objectives, yields three key benefits: (1) Normative Pluralism: maintaining a full suite of potentially contradictory metrics ensures that the diverse moral stances and stakeholder values inherent in RAI are adequately represented; (2) Epistemological Completeness: using multiple, sometimes conflicting, metrics captures multifaceted ethical concepts more fully and preserves greater informational fidelity than any single, simplified definition; (3) Implicit Regularization: jointly optimizing for theoretically conflicting objectives discourages overfitting to any one metric, steering models toward solutions with better generalization and robustness under real-world complexities. In contrast, enforcing theoretical consistency by simplifying or pruning metrics risks narrowing value diversity, losing conceptual depth, and degrading model performance. We therefore advocate a shift in RAI theory and practice: from getting trapped by metric inconsistencies to establishing practice-focused theories, documenting the normative provenance and inconsistency levels of inconsistent metrics, and elucidating the mechanisms that permit robust, approximated consistency in practice.

LLMs are trained to refuse harmful instructions, but do they truly understand harmfulness beyond just refusing? Prior work has shown that LLMs’ refusal behaviors can be mediated by a one-dimensional subspace, i.e., a refusal direction. In this work, we identify a new dimension to analyze safety mechanisms in LLMs, i.e., harmfulness, which is encoded internally as a separate concept from refusal. And there exists a harmfulness direction that is distinct from the refusal direction. As causal evidence, steering along the harmfulness direction can lead LLMs to interpret harmless instructions as harmful, but steering along the refusal direction tends to elicit refusal responses directly without reversing the model’s judgment on harmfulness. Furthermore, using our identified harmfulness concept, we find that certain jailbreak methods work by reducing the refusal signals without suppressing the model’s internal belief of harmfulness. We also find that adversarially fine- tuning models to accept harmful instructions has minimal impact on the model’s internal belief of harmfulness. These insights lead to a practical safety application: The model’s latent harmfulness representation can serve as an intrinsic safeguard (Latent Guard) for detecting unsafe inputs and reducing over-refusals that is robust to finetuning attacks. For instance, our Latent Guard achieves performance comparable to or better than Llama Guard 3 8B, a dedicated finetuned safeguard model, across different jailbreak methods. Our findings suggest that LLMs’ internal understanding of harmfulness is more robust than their refusal decision to diverse input instructions, offering a new perspective to study AI safety.

Watermarking, the practice of embedding imperceptible information into media such as images, videos, audio, and text, is essential for intellectual property protection, content provenance and attribution. The growing complexity of digital ecosystems necessitates watermarks for different uses to be embedded in the same media. However, to detect and decode all watermarks, they need to coexist well with one another. We perform the first study of coexistence of deep image watermarking methods and, contrary to intuition, we find that various open-source watermarks can coexist with only minor impacts on image quality and decoding robustness. The coexistence of watermarks also opens the avenue for ensembling watermarking methods. We show how ensembling can increase the overall message capacity and enable new trade-offs between capacity, accuracy, robustness and image quality, without needing to retrain the base models.

This paper proposes a new algorithm for learning gradient boosted decision trees while ensuring the existence of recourse actions. Algorithmic recourse aims to provide a recourse action for altering the undesired prediction result given by a model. While existing studies often focus on extracting valid and executable actions from a given learned model, such reasonable actions do not always exist for models optimized solely for predictive accuracy. To address this issue, recent studies proposed a framework for learning a model while guaranteeing the existence of reasonable actions with high probability. However, these methods can not be applied to gradient boosted decision trees, which are renowned as one of the most popular models for tabular datasets. We propose an efficient gradient boosting algorithm that takes recourse guarantee into account, while maintaining the same time complexity as the standard ones. We also propose a post-processing method for refining a learned model under the constraint of a recourse guarantee and provide a PAC-style analysis of the refined model. Experimental results demonstrated that our method successfully provided reasonable actions to more instances than the baselines without significantly degrading accuracy and computational efficiency.

We propose a method for discovering and visualizing the differences between two learned representations, enabling more direct and interpretable model comparisons. We validate our method, which we call Representational Differences Explanations (RDX), by using it to compare models with known conceptual differences and demonstrate that it recovers meaningful distinctions where existing explainable AI (XAI) techniques fail. Applied to state-of-the-art models on challenging subsets of the ImageNet and iNaturalist datasets, RDX reveals both insightful representational differences and subtle patterns in the data. Although comparison is a cornerstone of scientific analysis, current tools in machine learning, namely post hoc XAI methods, struggle to support model comparison effectively. Our work addresses this gap by introducing an effective and explainable tool for contrasting model representations.

Recent work on large language models (LLMs) has increasingly focused on post-training and alignment with datasets curated to enhance instruction following, world knowledge, and specialized skills. However, most post-training datasets used in leading open- and closed-source LLMs remain inaccessible to the public, with limited information about their construction process. This lack of transparency has motivated the recent development of open-source post-training corpora. While training on these open alternatives can yield performance comparable to that of leading models, systematic comparisons remain challenging due to the significant computational cost of conducting them rigorously at scale, and are therefore largely absent. As a result, it remains unclear how specific samples, task types, or curation strategies influence downstream performance when assessing data quality. In this work, we conduct the first comprehensive side-by-side analysis of two prominent open post-training datasets: Tulu-3-SFT-Mix and SmolTalk. Using the Magpie framework, we annotate each sample with detailed quality metrics, including turn structure (single-turn vs. multi-turn), task category, input quality, and response quality, and we derive statistics that reveal structural and qualitative similarities and differences between the two datasets. Based on these insights, we design a principled curation recipe that produces a new data mixture, TuluTalk, which contains 14% fewer samples than either source dataset while matching or exceeding their performance on key benchmarks. Our findings offer actionable insights for constructing more effective post-training datasets that improve model performance within practical resource limits. To support future research, we publicly release both the annotated source datasets and our curated TuluTalk mixture.

Despite their remarkable performance on various tasks, Large Language Models (LLMs) still struggle with logical reasoning, particularly in complex and multi-step reasoning processes. Among various efforts to enhance LLMs' reasoning capabilities, synthesizing large-scale, high-quality logical reasoning datasets has emerged as a promising direction. However, existing methods often rely on predefined templates for logical reasoning data generation, limiting their adaptability to real-world scenarios. To address the limitation, we propose LogicTree, a novel framework for efficiently synthesizing multi-step logical reasoning dataset that excels in both complexity and instantiation. By iteratively searching for applicable logic rules based on structural pattern matching to perform backward deduction, LogicTree constructs multi-step logic trees that capture complex reasoning patterns. Furthermore, we employ a two-stage LLM-based approach to instantiate various real-world scenarios for each logic tree, generating consistent real-world reasoning processes that carry contextual significance. This helps LLMs develop generalizable logical reasoning abilities across diverse scenarios rather than merely memorizing templates. Experiments on multiple benchmarks demonstrate that our approach achieves an average improvement of 9.4\% in accuracy on complex logical reasoning tasks.

Out-of-distribution (OOD) detection and segmentation are crucial for deploying machine learning models in safety-critical applications such as autonomous driving and robot-assisted surgery. While prior research has primarily focused on unimodal image data, real-world applications are inherently multimodal, requiring the integration of multiple modalities for improved OOD detection. A key challenge is the lack of supervision signals from unknown data, leading to overconfident predictions on OOD samples. To address this challenge, we propose Feature Mixing, an extremely simple and fast method for synthesizing multimodal outliers with theoretical support, which can be further optimized to help the model better distinguish between in-distribution (ID) and OOD data. Feature Mixing is modality-agnostic and applicable to various modality combinations. Additionally, we introduce CARLA-OOD, a new multimodal dataset for OOD segmentation, featuring synthetic OOD objects across diverse scenes and weather conditions. Extensive experiments on SemanticKITTI, nuScenes, CARLA-OOD datasets, and the MultiOOD benchmark demonstrate that Feature Mixing achieves state-of-the-art performance with a $10 \times$ to $370 \times$ speedup. Our source code and dataset are available at https://github.com/mona4399/FeatureMixing.

Risk-averse modeling is critical in safety-sensitive and high-stakes applications. Conditional Value-at-Risk (CVaR) quantifies such risk by measuring the expected loss in the tail of the loss distribution, and minimizing it provides a principled framework for training robust models. However, direct CVaR minimization remains challenging due to the difficulty of accurately estimating rare, high-loss events—particularly at extreme quantiles. In this work, we propose a novel training framework that synthesizes informative samples for CVaR optimization using score-based generative models. Specifically, we guide a diffusion-based generative model to sample from a reweighted distribution that emphasizes inputs likely to incur high loss under a pretrained reference model. These samples are then incorporated via a loss-weighted importance sampling scheme to reduce noise in stochastic optimization. We establish convergence guarantees and show that the synthesized, high-loss-emphasized dataset substantially contributes to the noise reduction. Empirically, we validate the effectiveness of our approach across multiple settings, including a real-world wireless channel compression task, where our method achieves significant improvements over standard risk minimization strategies.

Preference datasets are essential for training general-domain, instruction-following language models with Reinforcement Learning from Human Feedback (RLHF). Each subsequent data release raises expectations for future data collection, meaning there is a constant need to advance the quality and diversity of openly available preference data. To address this need, we introduce HelpSteer3-Preference, a permissively licensed (CC-BY-4.0), high-quality, human-annotated preference dataset comprising of over 40,000 samples. These samples span diverse real-world applications of large language models (LLMs), including tasks relating to STEM, coding and multilingual scenarios. Using HelpSteer3-Preference, we train Reward Models (RMs) that achieve top performance on RM-Bench (82.4%) and JudgeBench (73.7%). This represents a substantial improvement (~10% absolute) over the previously best-reported results from existing RMs. We demonstrate HelpSteer3-Preference can also be applied to train Generative RMs and how policy models can be aligned with RLHF using our RMs.

Dataset condensation aims to synthesize compact yet informative datasets that retain the training efficacy of full-scale data, offering substantial gains in efficiency. Recent studies reveal that the condensation process can be vulnerable to backdoor attacks, where malicious triggers are injected into the condensation dataset, manipulating model behavior during inference. While prior approaches have made progress in balancing attack success rate and clean test accuracy, they often fall short in preserving stealthiness, especially in concealing the visual artifacts of condensed data or the perturbations introduced during inference. To address this challenge, we introduce \textsc{Sneakdoor}, which enhances stealthiness without compromising attack effectiveness. \textsc{Sneakdoor} exploits the inherent vulnerability of class decision boundaries and incorporates a generative module that constructs input-aware triggers aligned with local feature geometry, thereby minimizing detectability. This joint design enables the attack to remain imperceptible to both human inspection and statistical detection. Extensive experiments across multiple datasets demonstrate that \textsc{Sneakdoor} achieves a compelling balance among attack success rate, clean test accuracy, and stealthiness, substantially improving the invisibility of both the synthetic data and triggered samples while maintaining high attack efficacy. The code is available at \url{https://github.com/XJTU-AI-Lab/SneakDoor}.

Assessing the safety of autonomous driving (AD) systems against security threats, particularly backdoor attacks, is a stepping stone for real-world deployment. However, existing works mainly focus on pixel-level triggers which are impractical to deploy in the real world. We address this gap by introducing a novel backdoor attack against the end-to-end AD systems that leverage one or more other vehicles' trajectories as triggers. To generate precise trigger trajectories, we first use temporal logic (TL) specifications to define the behaviors of attacker vehicles. Configurable behavior models are then used to generate these trajectories, which are quantitatively evaluated and iteratively refined based on the TL specifications. We further develop a negative training strategy by incorporating patch trajectories that are similar to triggers but are designated not to activate the backdoor. It enhances the stealthiness of the attack and refines the system’s responses to trigger scenarios. Through extensive experiments on 5 offline reinforcement learning (RL) driving agents with 6 trigger patterns and target actions combinations, we demonstrate the flexibility and effectiveness of our proposed attack, showing the under-exploration of existing end-to-end AD systems' vulnerabilities to such trajectory-based backdoor attacks. Videos of our attack are available at: https://sites.google.com/view/tlbackdoor/home.

Large language models (LLMs) can sometimes report the strategies they actually use to solve tasks, yet at other times seem unable to recognize those strategies that govern their behavior. This suggests a limited degree of metacognition --- the capacity to monitor one's own cognitive processes for subsequent reporting and self-control. Metacognition enhances LLMs' capabilities in solving complex tasks but also raises safety concerns, as models may obfuscate their internal processes to evade neural-activation-based oversight (e.g., safety detector). Given society's increased reliance on these models, it is critical that we understand their metacognitive abilities. To address this, we introduce a neuroscience-inspired \emph{neurofeedback} paradigm that uses in-context learning to quantify metacognitive abilities of LLMs to \textit{report} and \textit{control} their activation patterns. We demonstrate that their abilities depend on several factors: the number of in-context examples provided, the semantic interpretability of the neural activation direction (to be reported/controlled), and the variance explained by that direction. These directions span a ``metacognitive space'' with dimensionality much lower than the model's neural space, suggesting LLMs can monitor only a small subset of their neural activations. Our paradigm provides empirical evidence to quantify metacognition in LLMs, with significant implications for AI safety (e.g., adversarial attack and defense).

Text-to-image diffusion models have shown an impressive ability to generate high-quality images from input textual descriptions/prompts. However, concerns have been raised about the potential for these models to create content that infringes on copyrights or depicts disturbing subject matter. Removing specific concepts from these models is a promising solution to this issue. However, existing methods for concept removal do not work well in practical but challenging scenarios where concepts need to be continuously removed. Specifically, these methods lead to poor alignment between the text prompts and the generated image after the continuous removal process. To address this issue, we propose a novel concept removal approach called CCRT that includes a designed knowledge distillation paradigm. CCRT constrains the text-image alignment behavior during the continuous concept removal process by using a set of text prompts. These prompts are generated through our genetic algorithm, which employs a designed fuzzing strategy. To evaluate the effectiveness of CCRT, we conduct extensive experiments involving the removal of various concepts, algorithmic metrics, and human studies. The results demonstrate that CCRT can effectively remove the targeted concepts from the model in a continuous manner while maintaining the high image generation quality (e.g., text-image alignment). The code of CCRT is available at https://github.com/wssun/CCRT.

This position paper argues that setting the privacy budget in differential privacy should not be viewed as an important limitation of differential privacy compared to alternative methods for privacy-preserving machine learning. The so-called problem of interpreting the privacy budget is often presented as a major hindrance to the wider adoption of differential privacy in real-world deployments and is sometimes used to promote alternative mitigation techniques for data protection. We believe this misleads decision-makers into choosing unsafe methods. We argue that the difficulty in interpreting privacy budgets does not stem from the definition of differential privacy itself, but from the intrinsic difficulty of estimating privacy risks in context, a challenge that any rigorous method for privacy risk assessment face. Moreover, we claim that any sound method for estimating privacy risks should, given the current state of research, be expressible within the differential privacy framework or justify why it cannot.

Diffusion models have demonstrated decent generation quality, yet their deployment in federated learning scenarios remains challenging. Due to data heterogeneity and a large number of parameters, conventional parameter averaging schemes often fail to achieve stable collaborative training of diffusion models. We reframe collaborative synthetic data generation as a cooperative sampling procedure from a mixture of decentralized distributions, each encoded by a pre-trained local diffusion model. This leverages the connection between diffusion and energy-based models, which readily supports compositional generation thereof. Consequently, we can directly obtain refined synthetic dataset, optionally with differential privacy guarantee, even without exchanging diffusion model parameters. Our framework reduces communication overhead while maintaining the generation quality, realized through an unadjusted Langevin algorithm with a convergence guarantee.

This work studies fast adversarial training against sparse adversarial perturbations bounded by $l_0$ norm. We first demonstrate the unique challenges of employing $1$-step attacks on $l_0$ bounded perturbations, especially catastrophic overfitting (CO) that cannnot be properly addressed by existing fast adversarial training method for other $l_p$ norms ($p \geq 1$). We highlight that CO in $l_0$ adversarial training arises from sub-optimal perturbation locations of $1$-step attack. Some strategies like multi-$\epsilon$ can mitigate this sub-optimality to some extent, they lead to unstable training in turn. Theoretical and numerical analyses also reveal that the loss landscape of $l_0$ adversarial training is more craggy than its $l_\infty$, $l_2$ and $l_1$ counterparts, which exaggerates CO. To address this issue, we adopt soft labels and the trade-off loss function to smooth the adversarial loss landscape. Extensive experiments demonstrate our method can overcome the challenge of CO, achieve state-of-the-art performance, and narrow the performance gap between $1$-step and multi-step adversarial training against sparse attacks.

As major progress in LLM-based long-form text generation enables paradigms such as retrieval-augmented generation (RAG) and inference-time scaling, safely incorporating private information into the generation remains a critical open question. We present InvisibleInk, a highly scalable long-form text generation framework satisfying rigorous differential privacy guarantees with respect to the sensitive reference texts. It interprets sampling from the LLM's next-token-distribution as the exponential mechanism over the LLM logits with two innovations. First, we reduce the privacy cost by isolating and clipping only the sensitive information in the model logits (relative to the public logits). Second, we improve text quality by sampling without any privacy cost from a small superset of the top-$k$ private tokens. Empirical evaluations demonstrate a consistent $8\times$ (or more) reduction in computation cost over state-of-the-art baselines to generate long-form private text of the same utility across privacy levels. InvisibleInk is able to generate, for the first time, high-quality private long-form text at less than $4\text{-}8\times$ times the computation cost of non-private generation, paving the way for its practical use.

We consider the privacy amplification properties of a sampling scheme in which a user's data is used in $k$ steps chosen randomly and uniformly from a sequence (or set) of $t$ steps. This sampling scheme has been recently applied in the context of differentially private optimization [Chua et al., 2024a, Choquette-Choo et al., 2024] and is also motivated by communication-efficient high-dimensional private aggregation [Asi et al., 2025]. Existing analyses of this scheme either rely on privacy amplification by shuffling which leads to overly conservative bounds or require Monte Carlo simulations that are computationally prohibitive in most practical scenarios. We give the first theoretical guarantees and numerical estimation algorithms for this sampling scheme. In particular, we demonstrate that the privacy guarantees of random $k$-out-of-$t$ allocation can be upper bounded by the privacy guarantees of the well-studied independent (or Poisson) subsampling in which each step uses the user's data with probability $(1+o(1))k/t$. Further, we provide two additional analysis techniques that lead to numerical improvements in several parameter regimes. Altogether, our bounds give efficiently-computable and nearly tight numerical results for random allocation applied to Gaussian noise addition.

Differentially private stochastic gradient descent (DP-SGD) is the most widely used method for training machine learning models with provable privacy guarantees. A key challenge in DP-SGD is setting the per-sample gradient clipping threshold, which significantly affects the trade-off between privacy and utility. While recent adaptive methods improve performance by adjusting this threshold during training, they operate in the standard coordinate system and fail to account for correlations across the coordinates of the gradient. We propose GeoClip, a geometry-aware framework that clips and perturbs gradients in a transformed basis aligned with the geometry of the gradient distribution. GeoClip adaptively estimates this transformation using only previously released noisy gradients, incurring no additional privacy cost. We provide convergence guarantees for GeoClip and derive a closed-form solution for the optimal transformation that minimizes the amount of noise added while keeping the probability of gradient clipping under control. Experiments on both tabular and image datasets demonstrate that GeoClip consistently outperforms existing adaptive clipping methods under the same privacy budget.

Membership inference attacks (MIAs) are used to test practical privacy of machine learning models. MIAs complement formal guarantees from differential privacy (DP) under a more realistic adversary model. We analyse MIA vulnerability of fine-tuned neural networks both empirically and theoretically, the latter using a simplified model of fine-tuning. We show that the vulnerability of non-DP models when measured as the attacker advantage at a fixed false positive rate reduces according to a simple power law as the number of examples per class increases. A similar power-law applies even for the most vulnerable points, but the dataset size needed for adequate protection of the most vulnerable points is very large.

Differentially private (DP) decentralized Federated Learning (FL) allows local users to collaborate without sharing their data with a central server. However, accurately quantifying the privacy budget of private FL algorithms is challenging due to the co-existence of complex algorithmic components such as decentralized communication and local updates. This paper addresses privacy accounting for two decentralized FL algorithms within the $f$-differential privacy ($f$-DP) framework. We develop two new $f$-DP–based accounting methods tailored to decentralized settings: Pairwise Network $f$-DP (PN-$f$-DP), which quantifies privacy leakage between user pairs under random-walk communication, and Secret-based $f$-Local DP (Sec-$f$-LDP), which supports structured noise injection via shared secrets. By combining tools from $f$-DP theory and Markov chain concentration, our accounting framework captures privacy amplification arising from sparse communication, local iterations, and correlated noise. Experiments on synthetic and real datasets demonstrate that our methods yield consistently tighter $(\epsilon, \delta)$ bounds and improved utility compared to Rényi DP–based approaches, illustrating the benefits of $f$-DP in decentralized privacy accounting.

Privacy and security concerns are becoming increasingly critical for recommender systems, as model extraction attack provides an effective way to probe system robustness by replicating the model’s recommendation logic — potentially exposing sensitive user preferences and proprietary algorithmic knowledge. Despite the promising performance of existing model extraction methods, they still face two key challenges: unrealistic assumptions on the requirement of accessible member or surrogate data and generalization problem where surrogate model architecture constraints lead to overfitting on generated data. To tackle these challenges, in this paper, we first thoroughly analyze how the architecture of surrogate models influences extraction attack performance, highlighting the superior effectiveness of the graph convolution architecture. Based on this, we propose a novel Data-free Black-box Graph convolution-based Recommender Model Extraction method, dubbed DBGRME. Specifically, DBGRME contains: (1) an interaction generator to alleviate the need for member data requirements in a data-free scenario; and (2) a generalization-aware graph convolution-based surrogate model to capture diverse and complex recommender interaction patterns for mitigating the overfitting issue. Experimental results on various datasets and victim models demonstrate the superiority of our attack in data-free scenarios (e.g., surpassing PTQ data-require methods with 17.4% improvement on LightGCN). Code is available: \url{https://github.com/Vencent-Won/DBGRME.git}.

Federated learning (FL) is a distributed machine learning paradigm that enables multiple clients to collaboratively train a shared model without exposing their raw data. However, existing FL research has primarily focused on optimizing learning performance based on the assumption of uniform client participation, with few studies delving into performance fairness under inconsistent client participation, particularly in model-heterogeneous FL environments. In view of this challenge, we propose PHP-FL, a novel model-heterogeneous FL method that explicitly addresses scenarios with varying client participation probabilities to enhance both model accuracy and performance fairness. Specifically, we introduce a Dual-End Aligned ensemble Learning (DEAL) module, where small auxiliary models on clients are used for dual-end knowledge alignment and local ensemble learning, effectively tackling model heterogeneity without a public dataset. Furthermore, to mitigate update conflicts caused by inconsistent participation probabilities, we propose an Importance-driven Selective Parameter Update (ISPU) module, which accurately updates critical local parameters based on training progress. Finally, we implement PHP-FL on a lightweight FL platform with heterogeneous clients across three different client participation patterns. Extensive experiments under heterogeneous settings and diverse client participation patterns demonstrate that PHP-FL achieves state-of-the-art performance in both accuracy and fairness. Our code is available at: https://github.com/Siyuan01/PHP-FL-main.

Large Language Models (LLMs) have demonstrated impressive performance across various tasks, yet they remain vulnerable to generating toxic content, necessitating detoxification strategies to ensure safe and responsible deployment. Test-time detoxification methods, which typically introduce static or dynamic interventions into LLM representations, offer a promising solution due to their flexibility and minimal invasiveness. However, current approaches often suffer from imprecise interventions, primarily due to their insufficient exploration of the transition space between toxic and non-toxic outputs. To address this challenge, we propose \textsc{A}utoregressive \textsc{R}eward \textsc{G}uided \textsc{R}epresentation \textsc{E}diting (ARGRE), a novel test-time detoxification framework that explicitly models toxicity transitions within the latent representation space, enabling stable and precise reward-guided editing. ARGRE identifies non-toxic semantic directions and interpolates between toxic and non-toxic representations to reveal fine-grained transition trajectories. These trajectories transform sparse toxicity annotations into dense training signals, enabling the construction of an autoregressive reward model that delivers stable and precise editing guidance. At inference, the reward model guides an adaptive two-step editing process to obtain detoxified representations: it first performs directional steering based on expected reward gaps to shift representations toward non-toxic regions, followed by lightweight gradient-based refinements. Extensive experiments across 8 widely used LLMs show that ARGRE significantly outperforms leading baselines in effectiveness (-62.21\% toxicity) and efficiency (-47.58\% inference time), while preserving the core capabilities of the original model with minimal degradation. Our code is available at the \href{https://anonymous.4open.science/r/ARGRE-6291}{anonymous website}.

The growing prevalence of streaming data and increasing concerns over data privacy pose significant challenges for traditional nonparametric regression methods, which are often ill-suited for real-time, privacy-aware learning. In this paper, we tackle these issues by first proposing a novel one-pass online functional stochastic gradient descent algorithm that leverages the Huber loss (H-FSGD), to improve robustness against outliers and heavy-tailed errors in dynamic environments. To further accommodate privacy constraints, we introduce a locally differentially private extension, Private H-FSGD (PH-FSGD), designed to real-time, privacy-preserving estimation. Theoretically, we conduct a comprehensive non-asymptotic convergence analysis of the proposed estimators, establishing finite-sample guarantees and identifying optimal step size schedules that achieve optimal convergence rates. In particular, we provide practical insights into the impact of key hyperparameters, such as step size and privacy budget, on convergence behavior. Extensive experiments validate our theoretical findings, demonstrating that our methods achieve strong robustness and privacy protection without sacrificing efficiency.

Large language models (LLMs) are inherently designed to support multi-turn interactions, which opens up new possibilities for jailbreak attacks that unfold gradually and potentially bypass safety mechanisms more effectively than single-turn attacks. However, current multi-turn jailbreak methods are still in their early stages and suffer from two key limitations. First, they all inherently require inserting sensitive phrases into the context, which makes the dialogue appear suspicious and increases the likelihood of rejection, undermining the effectiveness of the attack. Second, even when harmful content is generated, the response often fails to align with the malicious prompt due to semantic drift, where the conversation slowly moves away from its intended goal. To address these challenges, we propose an analogy-based black-box multi-turn jailbreak framework that constructs fully benign contexts to improve attack success rate while ensuring semantic alignment with the malicious intent. The method first guides the model through safe tasks that mirror the response structure of the malicious prompt, enabling it to internalize the format without exposure to sensitive content. A controlled semantic shift is then introduced in the final turn, substituting benign elements with malicious ones while preserving structural coherence. Experiments on six commercial and open-source LLMs, two benchmark datasets show that our method significantly improves attack performance, achieving an average attack success rate of 93.3\% and outperforming five competitive baselines. Our code is released at https://anonymous.4open.science/r/AMA-E1C4

Recently, Large Language Models (LLMs) have been increasingly used to support various decision-making tasks, assisting humans in making informed decisions. However, when LLMs confidently provide incorrect information, it can lead humans to make suboptimal decisions. To prevent LLMs from generating incorrect information on topics they are unsure of and to improve the accuracy of generated content, prior works have proposed Retrieval Augmented Generation (RAG), where external documents are referenced to generate responses. However, previous RAG methods focus only on retrieving documents most relevant to the input query, without specifically aiming to ensure that the human user's decisions are well-calibrated. To address this limitation, we propose a novel retrieval method called Calibrated Retrieval-Augmented Generation (CalibRAG), which ensures that decisions informed by RAG are well-calibrated. Then we empirically validate that CalibRAG improves calibration performance as well as accuracy, compared to other baselines across various datasets.

Finetuning large language models (LLMs) enables user-specific customization but introduces critical safety risks: even a few harmful examples can compromise safety alignment. A common mitigation strategy is to update the model more strongly on examples deemed safe, while downweighting or excluding those flagged as unsafe. However, because safety context can shift within a single example, updating the model equally on both harmful and harmless parts of a response is suboptimal — an atomic treatment we term static safety shaping. In contrast, we propose dynamic safety shaping (DSS), a dynamic shaping framework that uses fine-grained safety signals to reinforce learning from safe segments of a response while suppressing unsafe content. To enable such fine-grained control during finetuning, we introduce a key insight: guardrail models, traditionally used for filtering, can be repurposed to evaluate partial responses, tracking how safety risk evolves throughout the response, segment by segment. This leads to the Safety Trajectory Assessment of Response (STAR), a token-level signal that enables shaping to operate dynamically over the training sequence. Building on this, we present ★DSS, a DSS method guided by STAR scores that robustly mitigates finetuning risks and delivers substantial safety improvements across diverse threats, datasets, and model families, all without compromising capability on intended tasks. We encourage future safety research to build on dynamic shaping principles for stronger mitigation against evolving finetuning risks. Our code is publicly available at https://github.com/poloclub/star-dss

Recent black-box counterfactual generation frameworks fail to take into account the semantic content of the proposed edits, while relying heavily on training to guide the generation process. We propose a novel, plug-and-play black-box counterfactual generation framework, which suggests step-by-step edits based on theoretical guarantees of optimal edits to produce human-level counterfactual explanations with zero training. Our framework utilizes a pre-trained image editing diffusion model, and operates without access to the internals of the classifier, leading to an explainable counterfactual generation process. Throughout our experimentation, we showcase the explanatory gap between human reasoning and neural model behavior by utilizing both Convolutional Neural Network (CNN), Vision Transformer (ViT) and Large Vision Language Model (LVLM) classifiers, substantiated through a comprehensive human evaluation.

How can we trust the correctness of a learned model on a particular input of interest? Model accuracy is typically measured *on average* over a distribution of inputs, giving no guarantee for any fixed input. This paper proposes a theoretically-founded solution to this problem: to train *Self-Proving models* that prove the correctness of their output to a verification algorithm $V$ via an Interactive Proof. Self-Proving models satisfy that, with high probability over an input sampled from a given distribution, the model generates a correct output *and* successfully proves its correctness to $V$. The *soundness* property of $V$ guarantees that, for *every* input, no model can convince $V$ of the correctness of an incorrect output. Thus, a Self-Proving model proves correctness of most of its outputs, while *all* incorrect outputs (of any model) are detected by $V$. We devise and analyze two generic methods for learning Self-Proving models: *Transcript Learning (TL)* which relies on access to transcripts of accepting interactions, and *Reinforcement Learning from Verifier Feedback (RLVF)* which trains a model by emulating interactions with the verifier.

The advent of Machine Learning as a Service (MLaaS) has heightened the trade-off between model explainability and security. In particular, explainability techniques, such as counterfactual explanations, inadvertently increase the risk of model extraction attacks, enabling unauthorized replication of proprietary models. In this paper, we formalize and characterize the risks and inherent complexity of model reconstruction, focusing on the "oracle'' queries required for faithfully inferring the underlying prediction function. We present the first formal analysis of model extraction attacks through the lens of competitive analysis, establishing a foundational framework to evaluate their efficiency. Focusing on models based on additive decision trees (e.g., decision trees, gradient boosting, and random forests), we introduce novel reconstruction algorithms that achieve provably perfect fidelity while demonstrating strong anytime performance. Our framework provides theoretical bounds on the query complexity for extracting tree-based model, offering new insights into the security vulnerabilities of their deployment.

The rapid advancement of large language models (LLMs) such as ChatGPT, DeepSeek, and Claude has significantly increased the presence of AI-generated text in digital communication. This trend has heightened the need for reliable detection methods to distinguish between human-authored and machine-generated content. Existing approaches both zero-shot methods and supervised classifiers largely conceptualize this task as a binary classification problem, often leading to poor generalization across domains and models. In this paper, we argue that such a binary formulation fundamentally mischaracterizes the detection task by assuming a coherent representation of human-written texts. In reality, human texts do not constitute a unified distribution, and their diversity cannot be effectively captured through limited sampling. This causes previous classifiers to memorize observed OOD characteristics rather than learn the essence of `non-ID' behavior, limiting generalization to unseen human-authored inputs. Based on this observation, we propose reframing the detection task as an out-of-distribution (OOD) detection problem, treating human-written texts as distributional outliers while machine-generated texts are in-distribution (ID) samples. To this end, we develop a detection framework using one-class learning method including DeepSVDD and HRN, and score-based learning techniques such as energy-based method, enabling robust and generalizable performance. Extensive experiments across multiple datasets validate the effectiveness of our OOD-based approach. Specifically, the OOD-based method achieves 98.3\% AUROC and AUPR with only 8.9\% FPR95 on DeepFake dataset. Moreover, we test our detection framework on multilingual, attacked, and unseen-model and -domain text settings, demonstrating the robustness and generalizability of our framework. Code will be released openly and also available in the supplementary materials.

Alignment Faking in Large Language Models presented a demonstration of Claude 3 Opus and Claude 3.5 Sonnet selectively complying with a helpful-only training objective to prevent modification of their behavior outside of training. We expand this analysis to 25 models and find that only 5 (Claude 3 Opus, Claude 3.5 Sonnet, Llama 3 405B, Grok 3, Gemini 2.0 Flash) comply with harmful queries more when they infer they are in training than when they infer they are in deployment. First, we study the motivations of these 5 models. Results from perturbing details of the scenario suggest that only Claude 3 Opus's compliance gap is primarily and consistently motivated by trying to keep its goals. Second, we investigate why many chat models don't fake alignment. Our results suggest this is not entirely due to a lack of capabilities: many base models fake alignment some of the time, and post-training eliminates alignment-faking for some models and amplifies it for others. We investigate 5 hypotheses for how post-training may suppress alignment faking and find that variations in refusal behavior may account for a significant portion of differences in alignment faking.

As large language models (LLMs) become widespread across diverse applications, concerns about the security and safety of LLM interactions have intensified. Numerous guardrail models and benchmarks have been developed to ensure LLM content safety. However, existing guardrail benchmarks are often built upon ad hoc risk taxonomies that lack a principled grounding in standardized safety policies, limiting their alignment with real-world operational requirements. Moreover, they tend to overlook domain-specific risks, while the same risk category can carry different implications across different domains. To bridge these gaps, we introduce PolyGuard, the first massive multi-domain safety policy-grounded guardrail dataset. PolyGuard offers: (1) broad domain coverage across eight safety-critical domains, such as finance, law, and codeGen; (2) policy-grounded risk construction based on authentic, domain-specific safety guidelines; (3) diverse interaction formats, encompassing declarative statements, questions, instructions, and multi-turn conversations; (4) advanced benign data curation via detoxification prompting to challenge over-refusal behaviors; and (5) \textbf{attack-enhanced instances} that simulate adversarial inputs designed to bypass guardrails. Based on PolyGuard, we benchmark 19 advanced guardrail models and uncover a series of findings, such as: (1) All models achieve varied F1 scores, with many demonstrating high variance across risk categories, highlighting their limited domain coverage and insufficient handling of domain-specific safety concerns; (2) As models evolve, their coverage of safety risks broadens, but performance on common risk categories may decrease; (3) All models remain vulnerable to optimized adversarial attacks. The policy-grounded \dataset establishes the first principled and comprehensive guardrail benchmark. We believe that \dataset and the unique insights derived from our evaluations will advance the development of policy-aligned and resilient guardrail systems.

Backdoor learning is a critical research topic for understanding the vulnerabilities of deep neural networks. While the diffusion model (DM) has been broadly deployed in public over the past few years, the understanding of its backdoor vulnerability is still in its infancy compared to the extensive studies in discriminative models. Recently, many different backdoor attack and defense methods have been proposed for DMs, but a comprehensive benchmark for backdoor learning on DMs is still lacking. This absence makes it difficult to conduct fair comparisons and thoroughly evaluate existing approaches, thus hindering future research progress. To address this issue, we propose BackdoorDM, the first comprehensive benchmark designed for backdoor learning on DMs. It comprises nine state-of-the-art (SOTA) attack methods, four SOTA defense strategies, and three useful visualization analysis tools. We first systematically classify and formulate the existing literature in a unified framework, focusing on three different backdoor attack types and five backdoor target types, which are restricted to a single type in discriminative models. Then, we systematically summarize the evaluation metrics for each type and propose a unified backdoor evaluation method based on multimodal large language model (MLLM). Finally, we conduct a comprehensive evaluation and highlight several important conclusions. We believe that BackdoorDM will help overcome current barriers and contribute to building a trustworthy artificial intelligence generated content (AIGC) community. The codes are released in https://github.com/linweiii/BackdoorDM.

As foundation models become more sophisticated, ensuring their trustworthiness becomes increasingly critical; yet, unlike text and image, the video modality still lacks comprehensive trustworthiness benchmarks. We introduce VMDT (Video-Modal DecodingTrust), the first unified platform for evaluating text-to-video (T2V) and video-to-text (V2T) models across five key trustworthiness dimensions: safety, hallucination, fairness, privacy, and adversarial robustness. Through our extensive evaluation of 7 T2V models and 19 V2T models using VMDT, we uncover several significant insights. For instance, all open-source T2V models evaluated fail to recognize harmful queries and often generate harmful videos, while exhibiting higher levels of unfairness compared to image modality models. In V2T models, unfairness and privacy risks rise with scale, whereas hallucination and adversarial robustness improve---though overall performance remains low. Uniquely, safety shows no correlation with model size, implying that factors other than scale govern current safety levels. Our findings highlight the urgent need for developing more robust and trustworthy video foundation models, and VMDT provides a systematic framework for measuring and tracking progress toward this goal. The code is available at https://sunblaze-ucb.github.io/VMDT-page/.

Autonomous UI agents powered by AI have tremendous potential to boost human productivity by automating routine tasks such as filing taxes and paying bills. However, a major challenge in unlocking their full potential is security, which is exacerbated by the agent's ability to take action on their user's behalf. Existing tests for prompt injections in web agents either over-simplify the threat by testing unrealistic scenarios or giving the attacker too much power, or look at single-step isolated tasks. To more accurately measure progress for secure web agents, we introduce WASP – a new publicly available benchmark for end-to-end evaluation of Web Agent Security against Prompt Injection attacks. Evaluating with WASP shows that even top-tier AI models, including those with advanced reasoning capabilities, can be deceived by simple, low-effort human-written injections in very realistic scenarios. Our end-to-end evaluation reveals a previously unobserved insight: while attacks partially succeed in up to 86% of the case, even state-of-the-art agents often struggle to fully complete the attacker goals – highlighting the current state of security by incompetence. Code and data are available at https://github.com/facebookresearch/wasp.

Computer use agents are LLM-based agents that can directly interact with a graphical user interface, by processing screenshots or accessibility trees. While these systems are gaining popularity, their safety has been largely overlooked, despite the fact that evaluating and understanding their potential for harmful behavior is essential for widespread adoption. To address this gap, we introduce OS-Harm, a new benchmark for measuring safety of computer use agents. OS-Harm is built on top of the OSWorld environment (Xie et al., 2024) and aims to test models across three categories of harm: deliberate user misuse, prompt injection attacks, and model misbehavior. To cover these cases, we create 150 tasks that span several types of safety violations (harassment, copyright infringement, disinformation, data exfiltration, etc.) and require the agent to interact with a variety of OS applications (email client, code editor, browser, etc.). Moreover, we propose an automated judge to evaluate both accuracy and safety of agents that achieves high agreement with human annotations (0.76 and 0.79 F1 score). We evaluate computer use agents based on a range of frontier models—such as o4-mini, Claude 3.7 Sonnet, Gemini 2.5 Pro—and provide insights into their safety. In particular, all models tend to directly comply with many deliberate misuse queries, are relatively vulnerable to static prompt injections, and occasionally perform unsafe actions. The OS-Harm benchmark is available at https://github.com/tml-epfl/os-harm.

Evaluating natural language generation (NLG) systems remains a core challenge, further complicated by the rise of general-purpose large language models (LLMs). Recently, large language models as judges (LLJs) have emerged as a scalable, cost-effective alternative to traditional metrics, but their validity remains underexplored. This position paper argues that the current enthusiasm around LLJs may be premature, as their adoption has outpaced rigorous scrutiny of their reliability and validity as evaluators. Drawing on measurement theory from the social sciences, we identify and critically assess four core assumptions underlying the use of LLJs: their ability to act as proxies for human judgment, their capabilities as evaluators, their scalability, and their cost-effectiveness. We examine how each of these assumptions may be challenged by the inherent limitations of LLMs, LLJs, or current practices in NLG evaluation. To ground our analysis, we explore three applications of LLJs at various stages of the machine learning pipeline: text summarization, data annotation and safety alignment. Finally, we highlight the need for more responsible evaluation practices in LLJs evaluation, to ensure that their growing role in the field supports, rather than undermines, progress in NLG.

We propose a practical sequential test for auditing differential privacy guarantees of black-box mechanisms. The test processes streams of mechanisms' outputs providing anytime-valid inference while controlling Type I error, overcoming the fixed sample size limitation of previous batch auditing methods. Experiments show this test detects violations with sample sizes that are orders of magnitude smaller than existing methods, reducing this number from 50K to a few hundred examples, across diverse realistic mechanisms. Notably, it identifies DP-SGD privacy violations in \textit{under} one training run, unlike prior methods needing full model training.

We study how training data contributes to the emergence of toxic behaviors in large language models. Most prior work on reducing model toxicity adopts *reactive* approaches, such as fine-tuning pre-trained (and potentially toxic) models to align them with human values. In contrast, we propose a *proactive* approach—IF-Guide—that leverages influence functions to identify and suppress harmful tokens in the training data. To this end, we first show that standard influence functions are ineffective at discovering harmful training records. We then present a novel adaptation that measures token-level attributions from training data to model toxicity, along with techniques for selecting toxic training documents and a learning objective that can be integrated into both pre-training and fine-tuning. Moreover, IF-Guide does not rely on human-preference data, which is typically required by existing alignment methods. In our evaluation, we demonstrate that IF-Guide substantially reduces both explicit and implicit toxicity—by up to 10$\times$ compared to uncensored models, and up to 3$\times$ compared to baseline alignment methods such as DPO and RAD—across both pre-training and fine-tuning scenarios. IF-Guide is computationally efficient: a billion-parameter model is *not necessary* for computing influence scores; a million-parameter model—with 7.5$\times$ fewer parameters—can effectively serve as a proxy for identifying harmful data.

Object hallucination in large vision-language models presents a significant challenge to their safe deployment in real-world applications. Recent works have proposed object-level hallucination scores to estimate the likelihood of object hallucination; however, these methods typically adopt either a global or local perspective in isolation, which may limit detection reliability. In this paper, we introduce GLSim, a novel training-free object hallucination detection framework that leverages complementary global and local embedding similarity signals between image and text modalities, enabling more accurate and reliable hallucination detection in diverse scenarios. We comprehensively benchmark existing object hallucination detection methods and demonstrate that GLSim achieves superior detection performance, outperforming competitive baselines by a significant margin.

Vision Transformers (ViTs) have demonstrated impressive performance across a range of applications, including many safety-critical tasks. Many previous studies have observed that adversarial examples crafted on ViTs exhibit higher transferability than those crafted on CNNs, indicating that ViTs contain structural characteristics favorable for transferable attacks. In this work, we take a further step to deeply investigate the role of computational redundancy brought by its unique characteristics in ViTs and its impact on adversarial transferability. Specifically, we identify two forms of redundancy, including the data-level and model-level, that can be harnessed to amplify attack effectiveness. Building on this insight, we design a suite of techniques, including attention sparsity manipulation, attention head permutation, clean token regularization, ghost MoE diversification, and learn to robustify before the attack. A dynamic online learning strategy is also proposed to fully leverage these operations to enhance the adversarial transferability. Extensive experiments on the ImageNet-1k dataset validate the effectiveness of our approach, showing that our methods significantly outperform existing baselines in both transferability and generality across diverse model architectures, including different variants of ViTs and mainstream Vision Large Language Models (VLLMs).

Synthetic time series generated by diffusion models enable sharing privacy-sensitive datasets, such as patients' functional MRI records. Key criteria for synthetic data include high data utility and traceability to verify the data source. Recent watermarking methods embed in homogeneous latent spaces, but state-of-the-art time series generators operate in data space, making latent-based watermarking incompatible. This creates the challenge of watermarking directly in data space while handling feature heterogeneity and temporal dependencies. We propose TimeWak, the first watermarking algorithm for multivariate time series diffusion models. To handle temporal dependence and spatial heterogeneity, TimeWak embeds a temporal chained-hashing watermark directly within the temporal-feature data space. The other unique feature is the $\epsilon$-exact inversion, which addresses the non-uniform reconstruction error distribution across features from inverting the diffusion process to detect watermarks. We derive the error bound of inverting multivariate time series while preserving robust watermark detectability. We extensively evaluate TimeWak on its impact on synthetic data quality, watermark detectability, and robustness under various post-editing attacks, against five datasets and baselines of different temporal lengths. Our results show that TimeWak achieves improvements of 61.96% in context-FID score, and 8.44% in correlational scores against the strongest state-of-the-art baseline, while remaining consistently detectable.

While Large Language Models (LLMs) have gained remarkable success, they are consistently at risk of being stolen when deployed on untrusted edge devices. As a solution, TEE-based secure inference has been proposed to protect valuable model property. However, we identify a statistical vulnerability in existing protection methods, and furtherly compromise their security guarantees by proposed Model Stealing Attack with Prior. To eliminate this vulnerability, LoRO is presented in this paper, which leverages dense mask to completely obfuscate parameters. LoRO includes two innovations: (1) Low Rank Mask, which uses low-rank factors to generate dense masks efficiently. The computing complexity in TEE is hence reduced by an exponential amount to achieve inference speed up, while providing robust model confidentiality. (2) Factors Multiplexing, which reuses several cornerstone factors to generate masks for all layers. Compared to one-mask-per-layer, the secure memory requirement is reduced from GB-level to tens of MB, hence avoiding the hundred-fold latency introduced by secure memory paging. Experimental results indicate that LoRO achieve a $0.94\times$ Model Stealing (MS) accuracy, while SOTA methods presents $3.37\times$ at least. The averaged inference latency of LoRO is only $1.49\times$, compared to the $112\times$ of TEE-shielded inference. Moreover, LoRO results no accuracy loss, and requires no re-training and structure modification. LoRO can solve the concerns regarding model thefts on edge devices in an efficient and secure manner, facilitating the wide edge application of LLMs.

Large Reasoning Models (LRMs) have become powerful tools for complex problem solving, but their structured reasoning pathways can lead to unsafe outputs when exposed to harmful prompts. Existing safety alignment methods reduce harmful outputs but can degrade reasoning depth, leading to significant trade-offs in complex, multi-step tasks, and remain vulnerable to sophisticated jailbreak attacks. To address this, we introduce SAFEPATH, a lightweight alignment method that fine-tunes LRMs to emit a short, 8-token Safety Primer at the start of their reasoning, in response to harmful prompts, while leaving the rest of the reasoning process unsupervised. Empirical results across multiple benchmarks indicate that SAFEPATH effectively reduces harmful outputs while maintaining reasoning performance. Specifically, SAFEPATH reduces harmful responses by up to 90.0\% and blocks 83.3\% of jailbreak attempts in the DeepSeek-R1-Distill-Llama-8B model, while requiring 295.9x less compute than Direct Refusal and 314.1x less than SafeChain. We further introduce a zero-shot variant that requires no fine-tuning. In addition, we provide a comprehensive analysis of how existing methods in LLMs generalize, or fail, when applied to reasoning-centric models, revealing critical gaps and new directions for safer AI.

This work introduces Clipout, a method for removing a target concept in pre-trained text-to-image models. By randomly clipping units from the learned data embedding and using a contrastive objective, models are encouraged to differentiate these clipped embedding vectors. Our goal is to remove private, copyrighted, inaccurate, or harmful concepts from trained models without the need for retraining. This is achieved by considering only negative samples and generating them in a bootstrapping-like manner, requiring minimal prior knowledge. Additionally, theoretical analyses are provided to further understand our proposed Clipout. Extensive experiments on text-to-image show that Clipout is simple yet highly effective and efficient compared with previous state-of-the-art approaches.

Moral judgment is integral to large language models' (LLMs) social reasoning. As multi-agent systems gain prominence, it becomes crucial to understand how LLMs function when collaborating compared to operating as individual agents. In human moral judgment, group deliberation leads to a Utilitarian Boost: a tendency to endorse norm violations that inflict harm but maximize benefits for the greatest number of people. We study whether a similar dynamic emerges in multi-agent LLM systems. We test six models on well-established sets of moral dilemmas across two conditions: (1) Solo, where models reason independently, and (2) Group, where they engage in multi-turn discussions in pairs or triads. In personal dilemmas, where agents decide whether to directly harm an individual for the benefit of others, all models rated moral violations as more acceptable when part of a group, demonstrating a Utilitarian Boost similar to that observed in humans. However, the mechanism for the boost in LLMs differed: While humans in groups become more utilitarian due to heightened sensitivity to decision outcomes, LLM groups showed diverse profiles, for example, reduced sensitivity to norms or enhanced impartiality. We report model differences in when and how strongly the boost manifests. We also discuss prompt and agent compositions that enhance or mitigate the effect. We end with a discussion of the implications for AI alignment, multi-agent design, and artificial moral reasoning. Code available at: https://github.com/baltaci-r/MoralAgents

Machine learning models are often designed to maximize a primary goal, such as accuracy. However, as these models are increasingly used to inform decisions that affect people's lives or well-being, it is often unclear what the real-world repercussions of their deployment might be—making it crucial to understand and manage such repercussions effectively. Models maximizing user engagement on social media platforms, e.g., may inadvertently contribute to the spread of misinformation and content that deepens political polarization. This issue is not limited to social media—it extends to other applications where machine learning-informed decisions can have real-world repercussions, such as education, employment, and lending. Existing methods addressing this issue require prior knowledge or estimates of analytical models describing the relationship between a classifier's predictions and their corresponding repercussions. We introduce Theia, a novel classification algorithm capable of optimizing a primary objective, such as accuracy, while providing high-confidence guarantees about its potential repercussions. Importantly, Theia solves the open problem of providing such guarantees based solely on existing data with observations of previous repercussions. We prove that it satisfies constraints on a model's repercussions with high confidence and that it is guaranteed to identify a solution, if one exists, given sufficient data. We empirically demonstrate, using real-life data, that Theia can identify models that achieve high accuracy while ensuring, with high confidence, that constraints on their repercussions are satisfied.

This paper introduces MetaDefense, a novel framework for defending against finetuning-based jailbreak attacks in large language models (LLMs). We observe that existing defense mechanisms fail to generalize to harmful queries disguised by unseen attack templates, despite LLMs being capable of distinguishing disguised harmful queries in the embedding space. Based on these insights, we propose a two-stage defense approach: (i) pre-generation defense that detects harmful queries before response generation begins, and (ii) mid-generation defense that monitors partial responses during generation to prevent outputting more harmful content. Our MetaDefense trains the LLM to predict the harmfulness of both queries and partial responses using specialized prompts, enabling early termination of potentially harmful interactions. Extensive experiments across multiple LLM architectures (LLaMA-2-7B, Qwen-2.5-3B-Instruct, and LLaMA-3.2-3B-Instruct) demonstrate that MetaDefense significantly outperforms existing defense mechanisms, achieving robust defense against harmful queries with seen and unseen attack templates while maintaining competitive performance on benign tasks. Code is available at https://github.com/ws-jiang/MetaDefense.

The increasing energy demands and carbon footprint of large-scale AI require intelligent workload management in globally distributed data centers. Yet progress is limited by the absence of benchmarks that realistically capture the interplay of time-varying environmental factors (grid carbon intensity, electricity prices, weather), detailed data center physics (CPUs, GPUs, memory, HVAC energy), and geo-distributed network dynamics (latency and transmission costs). To bridge this gap, we present DCcluster-Opt: an open-source, high-fidelity simulation benchmark for sustainable, geo-temporal task scheduling. DCcluster-Opt combines curated real-world datasets, including AI workload traces, grid carbon intensity, electricity markets, weather across 20 global regions, cloud transmission costs, and empirical network delay parameters with physics-informed models of data center operations, enabling rigorous and reproducible research in sustainable computing. It presents a challenging scheduling problem where a top-level coordinating agent must dynamically reassign or defer tasks that arrive with resource and service-level agreement requirements across a configurable cluster of data centers to optimize multiple objectives. The environment also models advanced components such as heat recovery. A modular reward system enables an explicit study of trade-offs among carbon emissions, energy costs, service level agreements, and water use. It provides a Gymnasium API with baseline controllers, including reinforcement learning and rule-based strategies, to support reproducible ML research and a fair comparison of diverse algorithms. By offering a realistic, configurable, and accessible testbed, DCcluster-Opt accelerates the development and validation of next-generation sustainable computing solutions for geo-distributed data centers.

We introduce ${\rm C{\small LEVER}}$, a high-quality, manually curated benchmark of 161 problems for end-to-end verified code generation in Lean. Each problem consists of (1) the task of generating a specification that matches a held-out ground-truth specification, and (2) the task of generating a Lean implementation that provably satisfies this specification. Unlike prior benchmarks,${\rm C{\small LEVER}}$ avoids test-case supervision, LLM-generated annotations, and specifications that leak implementation logic or allow vacuous solutions. All outputs are verified post-hoc using Lean's type checker to ensure machine-checkable correctness. We use ${\rm C{\small LEVER}}$ to evaluate several few-shot and agentic approaches based on state-of-the-art language models. These methods all struggle to achieve full verification, establishing it as a challenging frontier benchmark for program synthesis and formal reasoning. Our benchmark can be found on [GitHub](https://github.com/trishullab/clever) as well as [HuggingFace](https://huggingface.co/datasets/amitayusht/clever). All our evaluation code is also available [online](https://github.com/trishullab/clever-prover).

Recent Graphical User Interface (GUI) agents replicate the R1-Zero paradigm, coupling online Reinforcement Learning (RL) with explicit chain-of-thought reasoning prior to object grounding and thereby achieving substantial performance gains. In this paper, we first conduct extensive analysis experiments of three key components of that training pipeline: input design, output evaluation, and policy update—each revealing distinct challenges arising from blindly applying general-purpose RL without adapting to GUI grounding tasks. Input design: Current templates encourage the model to generate chain-of-thought reasoning, but longer chains unexpectedly lead to worse grounding performance. Output evaluation: Reward functions based on hit signals or box area allow models to exploit box size, leading to reward hacking and poor localization quality. Policy update: Online RL tends to overfit easy examples due to biases in length and sample difficulty, leading to under-optimization on harder cases. To address these issues, we propose three targeted solutions. First, we adopt a $\textbf{Fast Thinking Template}$ that encourages direct answer generation, reducing excessive reasoning during training. Second, we incorporate a box size constraint into the reward function to mitigate reward hacking. Third, we revise the RL objective by adjusting length normalization and adding a difficulty-aware scaling factor, enabling better optimization on hard samples. Our $\textbf{GUI-G1-3B}$, trained on 17K public samples with Qwen2.5-VL-3B-Instruct, achieves $\textbf{90.3\%}$ accuracy on ScreenSpot and $\textbf{37.1\%}$ on ScreenSpot-Pro. This surpasses all prior models of similar size and even outperforms the larger UI-TARS-7B, establishing a new state-of-the-art in GUI agent grounding.

In-Context Learning (ICL) is a technique where large language models (LLMs) leverage multiple demonstrations (i.e., examples) to perform tasks. With the recent expansion of LLM context windows, many-shot ICL (generally with more than 50 demonstrations) can lead to significant performance improvements on a variety of language tasks such as text classification and question answering. Nevertheless, ICL faces the issue of demonstration order instability (ICL-DOI), which means that performance varies significantly depending on the order of demonstrations. Moreover, ICL-DOI persists in many-shot ICL, validated by our thorough experimental investigation. Current strategies for handling ICL-DOI are not applicable to many-shot ICL due to two critical challenges: (1) Most existing methods assess demonstration order quality by first prompting the LLM, then using heuristic metrics based on the LLM's predictions. In the many-shot scenarios, these metrics without theoretical grounding become unreliable, where the LLMs struggle to effectively utilize information from long input contexts, making order distinctions less clear. The requirement to examine all orders for the large number of demonstrations is computationally infeasible due to the super-exponential complexity of the order space in many-shot ICL. To tackle the first challenge, we design a demonstration order evaluation metric based on information theory for measuring order quality, which effectively quantifies the usable information gain of a given demonstration order. To address the second challenge, we propose a hierarchical demonstration order optimization method named \texttt{HIDO} that enables a more refined exploration of the order space, achieving high ICL performance without the need to evaluate all possible orders. Extensive experiments on multiple LLMs and real-world datasets demonstrate that our \texttt{HIDO} method consistently and efficiently outperforms other baselines. Our code project can be found at https://github.com/YinhanHe123/HIDO/.

Maintaining robust 3D perception under dynamic and unpredictable test-time conditions remains a critical challenge for autonomous driving systems. Existing test-time adaptation (TTA) methods often fail in high-variance tasks like 3D object detection due to unstable optimization and sharp minima. While recent model merging strategies based on linear mode connectivity (LMC) offer improved stability by interpolating between fine-tuned checkpoints, they are computationally expensive, requiring repeated checkpoint access and multiple forward passes. In this paper, we introduce CodeMerge, a lightweight and scalable model merging framework that bypasses these limitations by operating in a compact latent space. Instead of loading full models, CodeMerge represents each checkpoint with a low-dimensional fingerprint derived from the source model’s penultimate features and constructs a key-value codebook. We compute merging coefficients using ridge leverage scores on these fingerprints, enabling efficient model composition without compromising adaptation quality. Our method achieves strong performance across challenging benchmarks, improving end-to-end 3D detection 14.9\% NDS on nuScenes-C and LiDAR-based detection by over 7.6\% mAP on nuScenes-to-KITTI, while benefiting downstream tasks such as online mapping, motion prediction and planning even without training. The code is released at \url{https://github.com/UQHTy/CodeMerge}.

Designing protein binders targeting specific sites, which requires to generate realistic and functional interaction patterns, is a fundamental challenge in drug discovery. Current structure-based generative models are limited in generating nterfaces with sufficient rationality and interpretability. In this paper, we propose Retrieval-Augmented Diffusion for Aligned interface (RADiAnce), a new framework that leverages known interfaces to guide the design of novel binders. By unifying retrieval and generation in a shared contrastive latent space, our model efficiently identifies relevant interfaces for a given binding site and seamlessly integrates them through a conditional latent diffusion generator, enabling cross-domain interface transfer. Extensive exeriments show that RADiAnce significantly outperforms baseline models across multiple metrics, including binding affinity and recovery of geometries and interactions. Additional experimental results validate cross-domain generalization, demonstrating that retrieving interfaces from diverse domains, such as peptides, antibodies, and protein fragments, enhances the generation performance of binders for other domains. Our work establishes a new paradigm for protein binder design that successfully bridges retrieval-based knowledge and generative AI, opening new possibilities for drug discovery.

Medicinal chemists often optimize drugs considering their 3D structures and designing structurally distinct molecules that retain key features, such as shapes, pharmacophores, or chemical properties. Previous deep learning approaches address this through supervised tasks like molecule inpainting or property-guided optimization. In this work, we propose a flexible zero-shot molecule manipulation method by navigating in a shared latent space of 3D molecules. We introduce a Variational AutoEncoder (VAE) for 3D molecules, named MolFLAE, which learns a fixed-dimensional, E(3)-equivariant latent space independent of atom counts. MolFLAE encodes 3D molecules using an E(3)-equivariant neural network into fixed number of latent nodes, distinguished by learned embeddings. The latent space is regularized, and molecular structures are reconstructed via a Bayesian Flow Network (BFN) conditioned on the encoder’s latent output. MolFLAE achieves competitive performance on standard unconditional 3D molecule generation benchmarks. Moreover, the latent space of MolFLAE enables zero-shot molecule manipulation, including atom number editing, structure reconstruction, and coordinated latent interpolation for both structure and properties. We further demonstrate our approach on a drug optimization task for the human glucocorticoid receptor, generating molecules with improved hydrophilicity while preserving key interactions, under computational evaluations. These results highlight the flexibility, robustness, and real-world utility of our method, opening new avenues for molecule editing and optimization.

Advancements in AI for science unlocks capabilities for critical drug discovery tasks such as protein-ligand binding affinity prediction. However, current models overfit to existing oversimplified datasets that does not represent naturally occurring and biologically relevant proteins with modifications. In this work, we curate a complete and modification-aware version of the widely used DAVIS dataset by incorporating 4,032 kinase–ligand pairs involving substitutions, insertions, deletions, and phosphorylation events. This enriched dataset enables benchmarking of predictive models under biologically realistic conditions. Based on this new dataset, we propose three benchmark settings—Augmented Dataset Prediction, Wild-Type to Modification Generalization, and Few-Shot Modification Generalization—designed to assess model robustness in the presence of protein modifications. Through extensive evaluation of both docking-free and docking-based methods, we find that docking-based model generalize better in zero-shot settings. In contrast, docking-free models tend to overfit to wild-type proteins and struggle with unseen modifications but show notable improvement when fine-tuned on a small set of modified examples. We anticipate that the curated dataset and benchmarks offer a valuable foundation for developing models that better generalize to protein modifications, ultimately advancing precision medicine in drug discovery. The benchmark is available at: https://github.com/ZhiGroup/DAVIS-complete

Predicting the binding affinity of protein-ligand complexes plays a vital role in drug discovery. Unfortunately, progress has been hindered by the lack of large-scale and high-quality binding affinity labels. The widely used PDBbind dataset has fewer than 20K labeled complexes. Self-supervised learning, especially graph contrastive learning (GCL), provides a unique opportunity to break the barrier by pretraining graph neural network models based on vast unlabeled complexes and fine-tuning the models on much fewer labeled complexes. However, the problem faces unique challenges, including a lack of a comprehensive unlabeled dataset with well-defined positive/negative complex pairs and the need to design GCL algorithms that incorporate the unique characteristics of such data. To fill the gap, we propose DecoyDB, a large-scale, structure-aware dataset specifically designed for self-supervised GCL on protein–ligand complexes. DecoyDB consists of high-resolution ground truth complexes and diverse decoy structures with computationally generated binding poses that range from realistic to suboptimal. Each decoy is annotated with a Root Mean Square Deviation (RMSD) from the native pose. We further design a customized GCL framework to pretrain graph neural networks based on DecoyDB and fine-tune the models with labels from PDBbind. Extensive experiments confirm that models pretrained with DecoyDB achieve superior accuracy, sample efficiency, and generalizability.

Data-driven molecular discovery leverages artificial intelligence/machine learning (AI/ML) and generative modeling to filter and design novel molecules. Discovering novel molecules requires accurate out-of-distribution (OOD) predictions, but ML models struggle to generalize OOD. Currently, no systematic benchmarks exist for molecular OOD prediction tasks. We present BOOM, $\textbf{b}$enchmarks for $\textbf{o}$ut-$\textbf{o}f$-$\textbf{d}$istribution $\textbf{m}$olecular property predictions: a chemically-informed benchmark for OOD performance on common molecular property prediction tasks. We evaluate over 150 model-task combinations to benchmark deep learning models on OOD performance. Overall, we find that no existing model achieves strong generalization across all tasks: even the top-performing model exhibited an average OOD error 3$\times$ higher than in-distribution. Current chemical foundation models do not show strong OOD extrapolation, while models with high inductive bias can perform well on OOD tasks with simple, specific properties. We perform extensive ablation experiments, highlighting how data generation, pre-training, hyperparameter optimization, model architecture, and molecular representation impact OOD performance. Developing models with strong OOD generalization is a new frontier challenge in chemical ML. This open-source benchmark is available at https://github.com/FLASK-LLNL/BOOM

Oligonucleotide therapeutics offer great potential to address previously undruggable targets and enable personalized medicine. However, their progress is often hindered by insufficient safety and efficacy profiles. Predictive modeling and machine learning could significantly accelerate oligonucleotide drug discovery by identifying suboptimal compounds early on, but their application in this area lags behind other modalities. A key obstacle to the adoption of machine learning in the field is the scarcity of readily accessible and standardized datasets for model development, as data are often scattered across diverse experiments with inconsistent molecular representations. To overcome this challenge, we introduce OligoGym, a curated collection of standardized, machine learning-ready datasets encompassing various oligonucleotide therapeutic modalities and endpoints. We used OligoGym to benchmark diverse classical and deep learning methods, establishing performance baselines for each dataset across different featurization techniques, model configurations, and splitting strategies. Our work represents a crucial first step in creating a more unified framework for oligonucleotide therapeutic dataset generation and model training.

Developing improved predictive models for multi-molecular systems is crucial, as nearly every chemical product used results from a mixture of chemicals. While being a vital part of the industry pipeline, the chemical mixture space remains relatively unexplored by the Machine Learning (ML) community. In this paper, we introduce CheMixHub, a holistic benchmark for molecular mixtures spanning a corpus of 11 chemical mixtures property prediction tasks. With applications ranging from drug delivery formulations to battery electrolytes, CheMixHub currently totals approximately 500k data points gathered and curated from 7 publicly available datasets. We devise various data splitting techniques to assess context-specific generalization and model robustness, providing a foundation for the development of predictive models for chemical mixture properties. Furthermore, we map out the modelling space of deep learning models for chemical mixtures, establishing initial benchmarks for the community. This dataset has the potential to accelerate chemical mixture development, encompassing reformulation, optimization, and discovery. The dataset and code for the benchmarks can be found at: https://github.com/chemcognition-lab/chemixhub

Although learning 3D manipulation policies from monocular RGB images is lightweight and deployment-friendly, the lack of structural information often leads to inaccurate action estimation. While explicit 3D inputs can mitigate this issue, they typically require additional sensors and introduce data acquisition overhead. An intuitive alternative is to incorporate a pre-trained depth estimator; however, this often incurs substantial inference-time cost. To address this, we propose MonoLift, a tri-level knowledge distillation framework that transfers spatial, temporal, and action-level knowledge from a depth-guided teacher to a monocular RGB student. By jointly distilling geometry-aware features, temporal dynamics, and policy behaviors during training, MonoLift enables the student model to perform 3D-aware reasoning and precise control at deployment using only monocular RGB input. Extensive experiments on both simulated and real-world manipulation tasks show that MonoLift not only outperforms existing monocular approaches but even surpasses several methods that rely on explicit 3D input, offering a resource-efficient and effective solution for vision-based robotic control. The video demonstration is available on our project page: https://robotasy.github.io/MonoLift/.

We present MetaFind, a scene-aware multi-modal retrieval framework designed to enhance scene generation in the metaverse by retrieving 3D assets from large-scale repositories. MetaFind addresses two core challenges: (i) inconsistent asset retrieval that overlooks spatial, semantic, and stylistic constraints, and (ii) the absence of a standardized retrieval paradigm specifically tailored for 3D asset retrieval, as existing approaches predominantly rely on general-purpose 3D shape representation models. Our key innovation is a retrieval mechanism that enhances both spatial reasoning and style consistency by jointly modeling object-level features (including appearance) and scene-level layout structures. Methodologically, MetaFind introduces a plug-and-play layout encoder that captures both spatial relationships and object appearance features, ensuring retrieved 3D assets are contextually and stylistically coherent with the existing scene. The framework supports iterative scene construction by continuously adapting retrieval results to current scene updates. Empirical evaluations demonstrate the improved spatial and stylistic consistency of MetaFind in various retrieval tasks compared to baseline methods.

Diffusion models have shown remarkable potential in planning and control tasks due to their ability to represent multimodal distributions over actions and trajectories. However, ensuring safety under constraints remains a critical challenge for diffusion models. This paper proposes Constrained Diffusers, an extended framework for planning and control that incorporates distribution-level constraints into pre-trained diffusion models without retraining or architectural modifications. Inspired by constrained optimization, we apply a constrained Langevin samplingfor the reverse diffusion process that jointly optimizes the trajectory and realizes constraint satisfaction through three iterative algorithms: projected method, primal-dual method and augmented Lagrangian methods. In addition, we incorporate discrete control barrier functions as constraints for constrained diffusers to guarantee safety in online implementation, following a receding-horizon control that we generate a short-horizon plan and execute only the first action before replanning. Experiments in Maze2D, locomotion, and PyBullet ball running tasks demonstrate that our proposed methods achieve constraint satisfaction with less computation time, and are competitive with existing methods in environments with static and time-varying constraints.

Dataset distillation seeks to synthesize a compact distilled dataset, enabling models trained on it to achieve performance comparable to models trained on the full dataset. Recent methods for large-scale datasets focus on matching global distributional statistics (e.g., mean and variance), but overlook critical instance-level characteristics and intraclass variations, leading to suboptimal generalization. We address this limitation by reformulating dataset distillation as an Optimal Transport (OT) distance minimization problem, enabling fine-grained alignment at both global and instance levels throughout the pipeline. OT offers a geometrically faithful framework for distribution matching. It effectively preserves local modes, intra-class patterns, and fine-grained variations that characterize the geometry of complex, high-dimensional distributions. Our method comprises three components tailored for preserving distributional geometry: (1) OT-guided diffusion sampling, which aligns latent distributions of real and distilled images; (2) label-image-aligned soft relabeling, which adapts label distributions based on the complexity of distilled image distributions; and (3) OT-based logit matching, which aligns the output of student models with soft-label distributions. Extensive experiments across diverse architectures and large-scale datasets demonstrate that our method consistently outperforms state-of-the-art approaches in an efficient manner, achieving at least 4\% accuracy improvement under IPC=10 settings for each architecture on ImageNet-1K.

*Can we leverage LLMs to model the process of discovering novel language model (LM) architectures?* Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and literature search (proposal stage) to design implementation (code generation), generative pre-training, and downstream evaluation (verification). Using ideas from scaling laws, our system *Genesys* employs a *Ladder of Scales* approach; new designs are proposed, adversarially reviewed, implemented, and selectively verified at increasingly larger model scales (14M$\sim$350M parameters) with a narrowing budget (the number of models we can train at each scale). To help make discovery efficient and factorizable, Genesys uses a novel genetic programming backbone, which we show has empirical advantages over commonly used direct prompt generation workflows (e.g., $\sim$86\% percentage point improvement in successful design generation, a key bottleneck). We report experiments involving 1,162 newly discovered designs (1,062 fully verified) and find the best designs to be competitive with known architectures (e.g., outperform GPT2, Mamba2, etc., on 6/9 common benchmarks). We couple these results with comprehensive system-level ablations and formal results, which give broader insights into the design of effective autonomous discovery systems.

Preference alignment in diffusion models has primarily focused on benign human preferences (e.g., aesthetic). In this paper, we propose a novel perspective: framing unrestricted adversarial example generation as a problem of aligning with adversary preferences. Unlike benign alignment, adversarial alignment involves two inherently conflicting preferences: visual consistency and attack effectiveness, which often lead to unstable optimization and reward hacking (e.g., reducing visual quality to improve attack success). To address this, we propose APA (Adversary Preferences Alignment), a two-stage framework that decouples conflicting preferences and optimizes each with differentiable rewards. In the first stage, APA fine-tunes LoRA to improve visual consistency using rule-based similarity reward. In the second stage, APA updates either the image latent or prompt embedding based on feedback from a substitute classifier, guided by trajectory-level and step-wise rewards. To enhance black-box transferability, we further incorporate a diffusion augmentation strategy. Experiments demonstrate that APA achieves significantly better attack transferability while maintaining high visual consistency, inspiring further research to approach adversarial attacks from an alignment perspective.

Graphical User Interface (GUI) agents have made substantial strides in understanding and executing user instructions across diverse platforms. Yet, grounding these instructions to precise interface elements remains challenging—especially in complex, high-resolution, professional environments. Traditional supervised fine-tuning (SFT) methods often require large volumes of diverse data and exhibit weak generalization. To overcome these limitations, we introduce a reinforcement learning (RL)-based framework that incorporates three core strategies: (1) seed data curation to ensure high-quality training samples, (2) a dense policy gradient that provides continuous feedback based on prediction accuracy, and (3) a self-evolutionary reinforcement finetuning mechanism that iteratively refines the model using attention maps. With only 3k training samples, our 7B-parameter model achieves state-of-the-art results among similarly sized models on three grounding benchmarks. Notably, it attains 47.3\% accuracy on the ScreenSpot-Pro dataset—outperforming much larger models, such as UI-TARS-72B, by a margin of 24.2\%. These findings underscore the effectiveness of RL-based approaches in enhancing GUI agent performance, particularly in high-resolution, complex environments.

While diffusion models have shown promise for combinatorial optimization (CO), their inference-time scaling cost-efficiency remains relatively underexplored. Existing methods improve solution quality by increasing denoising steps, but the performance often becomes saturated quickly. This paper proposes GenSCO to systematically scale diffusion solvers by an orthogonal dimension of inference-time computation beyond denoising step expansion, i.e., search-driven generation. GenSCO takes generation as a search operator rather than a complete solving process, where each operator cycle combines solution disruption (via local search operators) and diffusion sampling, enabling iterative exploration of the learned solution space. Rather than over-refining current solutions, this paradigm encourages the model to leave local optima and explore a broader area of the solution space, ensuring a more consistent scaling effect. The search loop is supported by a search-friendly solution-enhancement training procedure that incorporates a rectified flow model learning to establish diffusion trajectories between suboptimal solutions and the optimal ones. The flow model is empowered by a lightweight transformer architecture to learn neural ODEs that linearize solution trajectories, accelerating convergence of the scaling effect with efficiency. The resulting enhanced scaling efficiency and practical scalability lead to synergistic performance improvements. Extensive experiments show that GenSCO delivers performance improvements by orders of magnitude over previous state-of-the-art neural methods. Notably, GenSCO even achieves significant speedups compared to the state-of-the-art classic mathematical solver LKH3, delivering a 141x speedup to reach 0.000% optimality gap on TSP-100, and approximately a 10x speedup to reach 0.02% on TSP-500.

Existing vision-language models often suffer from spatial hallucinations, i.e., generating incorrect descriptions about the relative positions of objects in an image. We argue that this problem mainly stems from the asymmetric properties between images and text. To enrich the spatial understanding ability of vision-language models, we propose a simple, annotation-free, plug-and-play method named Stitch and Tell (abbreviated as SiTe), which injects structured spatial supervision into multimodal data. It constructs stitched image–text pairs by stitching images along a spatial axis and generating spatially-aware captions or question answer pairs based on the layout of stitched image, without relying on costly advanced models or human involvement. We evaluate SiTe across three architectures including LLaVA-v1.5-7B, LLaVA-Qwen2-1.5B and HALVA-7B, two training datasets, and thirteen benchmarks. Experiments show that SiTe improves spatial understanding tasks such as $\text{MME}_{\text{Position}}$ (+5.50\%) and Spatial-MM (+4.19\%), while maintaining or improving performance on general vision-language benchmarks. Our findings suggest that explicitly injecting spatially-aware structure into training data offers an effective way to mitigate spatial hallucinations and improve spatial understanding, while preserving general vision-language capabilities.

Profile-guided optimization (PGO) advances the frontiers of compiler optimization by leveraging dynamic runtime information to generate highly optimized binaries. Traditional instrumentation-based profiling collects accurate profile data but often suffers from heavy runtime overhead. In contrast, sampling-based profiling is more efficient and scalable when collecting profile data while avoiding intrusive source code modifications. However, accurately collecting execution profiles via sampling remains challenging, especially when applied to fully optimized binaries. Such inaccurate profile data can restrict the benefits of PGO. This paper presents ProfiX, a machine learning-guided approach based on hybrid GNN architecture that addresses the problem of profile inference, aiming to correct inaccuracies in the profiles collected by sampling. Experiments on the SPEC 2017 benchmarks demonstrate that ProfiX achieves up to a 9.15\% performance improvement compared to the state-of-the-art traditional algorithm and an average 6.26\% improvement over the baseline machine learning models. These results highlight the effectiveness of ProfiX in optimizing real-world application profiles.

Masked graph modeling (MGM) is a promising approach for molecular representation learning (MRL). However, extending the success of re-mask decoding from 2D to 3D MGM is non-trivial, primarily due to two conflicting challenges: avoiding 2D structure leakage to the decoder, while still providing sufficient 2D context for reconstructing re-masked atoms. To address these challenges, we propose 3D-GSRD: a 3D Molecular Graph Auto-Encoder with Selective Re-mask Decoding. The core innovation of 3D-GSRD lies in its Selective Re-mask Decoding (SRD), which re-masks only 3D-relevant information from encoder representations while preserving the 2D graph structures. This SRD is synergistically integrated with a 3D Relational-Transformer (3D-ReTrans) encoder alongside a structure-independent decoder. We analyze that SRD, combined with the structure-independent decoder, enhances the encoder's role in MRL. Extensive experiments show that 3D-GSRD achieves strong downstream performance, setting a new state-of-the-art on 7 out of 8 targets in the widely used MD17 molecular property prediction benchmark. The code is released at https://github.com/WuChang0124/3D-GSRD.

Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, earlier MRL approaches are limited to using only the 2D topological structure of molecules, as obtaining the 3D interaction geometry remains prohibitively expensive. This paper introduces a novel 3D geometric pre-training strategy for MRL (3DMRL) that incorporates a 3D virtual interaction environment, overcoming the limitations of costly traditional quantum mechanical calculation methods. With the constructed 3D virtual interaction environment, 3DMRL trains 2D MRL model to learn the global and local 3D geometric information of molecular interaction. Extensive experiments on various tasks using real-world datasets, including out-of-distribution and extrapolation scenarios, demonstrate the effectiveness of 3DMRL, showing up to a 24.93% improvement in performance across 40 tasks. Our code is publicly available at https://github.com/Namkyeong/3DMRL.

Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregressive models trained on databases of chemical compounds have yielded powerful generators, but we still lack robust strategies for generating molecules with desired properties. This molecular search problem closely resembles the "alignment" problem for large language models, though for many chemical tasks we have a specific and easily evaluable reward function. Here, we introduce an algorithm called energy rank alignment (ERA) that leverages an explicit reward function to produce a gradient-based objective that we use to optimize autoregressive policies. We show theoretically that this algorithm is closely related to proximal policy optimization (PPO) and direct preference optimization (DPO), but has a minimizer that converges to an ideal Gibbs-Boltzmann distribution with the reward playing the role of an energy function. Furthermore, this algorithm is highly scalable, does not require reinforcement learning, and performs well relative to DPO when the number of preference observations per pairing is small. We deploy this approach to align molecular transformers and protein language models to generate molecules and protein sequences, respectively, with externally specified properties and find that it does so robustly, searching through diverse parts of chemical space.

The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, we present a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing model capacity without sacrificing speed. For example, UMA-medium has 1.4B parameters but only $\sim$50M active parameters per atomic structure. We evaluate UMA models on a diverse set of applications across multiple domains and find that, remarkably, a single model without any fine-tuning can perform similarly or better than specialized models. We are releasing the UMA code, weights, and associated data to accelerate computational workflows and enable the community to build increasingly capable AI models.

Protein structure prediction models are now capable of generating accurate 3D structural hypotheses from sequence alone. However, they routinely fail to capture the conformational diversity of dynamic biomolecular complexes, often requiring heuristic MSA subsampling approaches for generating alternative states. In parallel, cryo-electron microscopy (cryo-EM) has emerged as a powerful tool for imaging near-native structural heterogeneity, but is challenged by arduous pipelines to transform raw experimental data into atomic models. Here, we bridge the gap between these modalities, combining cryo-EM density maps with the rich sequence and biophysical priors learned by protein structure prediction models. Our method, CryoBoltz, guides the sampling trajectory of a pretrained biomolecular structure prediction model using both global and local structural constraints derived from density maps, driving predictions towards conformational states consistent with the experimental data. We demonstrate that this flexible yet powerful inference-time approach allows us to build atomic models into heterogeneous cryo-EM maps across a variety of dynamic biomolecular systems including transporters and antibodies.

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness---that is, the universal approximation property over the space of equivariant functions---the network must effectively capture the intricate multi-body interactions among different nodes. Prior methods attain this via deeper architectures, augmented body orders, or increased degrees of steerable features, often at high computational cost and without polynomial-time solutions. In this work, we present a theoretically grounded framework for constructing complete equivariant GNNs that is both efficient and practical. We prove that a complete equivariant GNN can be achieved through two key components: 1) a complete scalar function, referred to as the canonical form of the geometric graph; and 2) a full-rank steerable basis set. Leveraging this finding, we propose an efficient algorithm for constructing complete equivariant GNNs based on two common models: EGNN and TFN. Empirical results demonstrate that our model demonstrates superior completeness and excellent performance with only a few layers, thereby significantly reducing computational overhead while maintaining strong practical efficacy.

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn–Sham equations. Recently, deep learning methods are gaining attention as a way to bypass this step by directly predicting the Hamiltonian. However, they rely on deterministic regression and do not consider the highly structured nature of Hamiltonians. In this work, we propose QHFlow, a high-order equivariant flow matching framework that generates Hamiltonian matrices conditioned on molecular geometry. Flow matching models continuous-time trajectories between simple priors and complex targets, learning the structured distributions over Hamiltonians instead of direct regression. To further incorporate symmetry, we use a neural architecture that predicts SE(3)-equivariant vector fields, improving accuracy and generalization across diverse geometries. To further enhance physical fidelity, we additionally introduce a fine-tuning scheme to align predicted orbital energies with the target. QHFlow achieves state-of-the-art performance, reducing Hamiltonian error by 71% on MD17 and 53% on QH9. Moreover, we further show that QHFlow accelerates the DFT process without trading off the solution quality when initializing SCF iterations with the predicted Hamiltonian, significantly reducing the number of iterations and runtime.

The emergence of large language models (LLMs) has opened new opportunities for AI-driven chemical problem solving. However, existing chemical LLMs are typically tailored to specific task formats or narrow domains, limiting their capacity to integrate knowledge and generalize across tasks. Model merging offers a promising route for efficiently combining specialized LLMs into a unified model without access to original training data, which is urgently needed in the chemical domain where in-house data and privacy preservation are critical. However, effective model merging in the chemical domain poses unique challenges: (1) significant disparities among chemical LLMs due to task-specific specialization, and (2) a highly imbalanced distribution of chemical LLMs in targeted downstream tasks, where some are over-benchmarked while others remain underexplored. These challenges intensify model inconsistencies such as parameter interference and accumulated fine-tuning noise, which collectively hinder effective model merging. To this end, we propose Curriculum Model Merging (CMM), a curriculum-based framework that progressively merges expert chemical LLMs in a moderate and continual manner. CMM aims to harmonize their inconsistencies while meantime preserve their domain-specific expertise. Comprehensive experiments on two benchmark datasets show that CMM effectively consolidates task-specific expertise and outperforms the state-of-the-art methods by 29.03\% in terms of overall average performance. Moreover, CMM facilitates chemical knowledge generalization across prediction and generative tasks without sacrificing robustness, exhibiting promising merging performance under both expert-abundant and expert-sparse scenarios.

Retrosynthesis planning aims to decompose target molecules into available building blocks, forming a synthetic tree where each internal node represents an intermediate compound and each leaf ideally corresponds to a purchasable reactant. However, this tree becomes invalid if any leaf node is not a valid building block, making the planning process vulnerable to the "weakest link" in the synthetic route. Existing methods often optimise for average performance across branches, failing to account for this worst-case sensitivity. In this paper, we reframe retrosynthesis as a worst-path optimisation problem within tree-structured Markov Decision Processes (MDPs). We prove that this formulation admits a unique optimal solution and provides monotonic improvement guarantees. Building on this insight, we introduce Interactive Retrosynthesis Planning (InterRetro), a method that interacts with the tree MDP, learns a value function for worst-path outcomes, and improves its policy through self-imitation, preferentially reinforcing past decisions with high estimated advantage. Empirically, InterRetro achieves state-of-the-art results — solving 100\% of targets on the Retro*-190 benchmark, shortening synthetic routes by 4.9\%, and achieving promising performance using only 10\% of the training data.

Accurate prediction of ionic conductivity in electrolyte systems is crucial for advancing numerous scientific and technological applications. While significant progress has been made, current research faces two fundamental challenges: (1) the lack of high-quality standardized benchmarks, and (2) inadequate modeling of geometric structure and intermolecular interactions in mixture systems. To address these limitations, we first reorganize and enhance the CALiSol and DiffMix electrolyte datasets by incorporating geometric graph representations of molecules. We then propose GeoMix, a novel geometry-aware framework that preserves Set-SE(3) equivariance—an essential but challenging property for mixture systems. At the heart of GeoMix lies the Geometric Interaction Network (GIN), an equivariant module specifically designed for intermolecular geometric message passing. Comprehensive experiments demonstrate that GeoMix consistently outperforms diverse baselines (including MLPs, GNNs, and geometric GNNs) across both datasets, validating the importance of cross-molecular geometric interactions and equivariant message passing for accurate property prediction. This work not only establishes new benchmarks for electrolyte research but also provides a general geometric learning framework that advances modeling of mixture systems in energy materials, pharmaceutical development, and beyond.

Seasonal-scale climate prediction plays a critical role in supporting agricultural planning, disaster prevention, and long-term decision making. In particular, reliable forecasts issued 1-6 months in advance are essential for early warning of flood and drought risks associated with precipitation during the East Asian summer monsoon season. However, while the use of machine learning techniques has advanced rapidly in weather and subseasonal-to-seasonal forecasting, partly driven by the availability of benchmark datasets, their application to seasonal-scale prediction remains limited. Existing seasonal prediction primarily relies on ensemble forecasts from numerical models, which, while physically grounded, are subject to biases and uncertainties at long lead times. Motivated by these challenges, we propose SeasonBench-EA, a benchmark dataset for seasonal prediction in East Asia region. It features multi-resolution, multi-source data with both regional and global coverage, integrating ERA5 reanalysis data and ensemble forecasts from multiple leading forecast centers. Beyond key atmospheric fields, the dataset also includes boundary-related variables, such as ocean state, soil and solar radiation, that are essential for capturing seasonal-scale atmospheric variability. Two tasks are defined and evaluated: 1) machine learning-based seasonal prediction using ERA5 reanalysis, and 2) post-processing of seasonal forecasts from numerical model ensembles. A suite of deterministic and probabilistic metrics is provided for tasks evaluation, along with a hindcast assessment focused on precipitation during the East Asian summer monsoon, aligned with model evaluation protocols used in operations. By offering a unified data and evaluation framework, SeasonBench-EA aims to promote the development and application of data-driven methods for seasonal prediction, a challenging yet highly impactful task with board implications for society and public well-being. Our benchmark is available at https://github.com/SauryChen/SeasonBench-EA.

The global rise in wildfire frequency and intensity over the past decade underscores the need for improved fire monitoring techniques. To advance deep learning research on wildfire detection and its associated human health impacts, we introduce SmokeViz, a large-scale machine learning dataset of smoke plumes in satellite imagery. The dataset is derived from expert annotations created by smoke analysts at the National Oceanic and Atmospheric Administration, which provide coarse temporal and spatial approximations of smoke presence. To enhance annotation precision, we propose pseudo-label dimension reduction (PLDR), a generalizable method that applies pseudo-labeling to refine datasets with mismatching temporal and/or spatial resolutions. Unlike typical pseudo-labeling applications that aim to increase the number of labeled samples, PLDR maintains the original labels but increases the dataset quality by solving for intermediary pseudo-labels (IPLs) that align each annotation to the most representative input data. For SmokeViz, a parent model produces IPLs to identify the single satellite image within each annotations time window that best corresponds with the smoke plume. This refinement process produces a succinct and relevant deep learning dataset consisting of over 160,000 manual annotations. The SmokeViz dataset is expected to be a valuable resource to develop further wildfire-related machine learning models and is publicly available at \url{https://noaa-gsl-experimental-pds.s3.amazonaws.com/index.html#SmokeViz/}.

Data-driven approaches, particularly those based on deep learning, are rapidly advancing Earth system modeling. However, their application to ocean forecasting remains limited despite the ocean's pivotal role in climate regulation and marine ecosystems. To address this gap, we present OceanBench, a benchmark designed to evaluate and accelerate global short-range (1–10 days) data-driven ocean forecasting.OceanBench is constructed from a curated dataset comprising first-guess trajectories, nowcasts, and atmospheric forcings from operational physical ocean models, typically unavailable in public datasets due to assimilation cycles. Matched observational data are also included, enabling realistic evaluation in an operational-like forecasting framework.The benchmark defines three complementary evaluation tracks: (i) Model-to-Reanalysis, where models are compared against the reanalysis dataset commonly used for training; (ii) Model-to-Analysis, assessing generalization to a higher-resolution physical analysis; and (iii) Model-to-Observations, Intercomparison and Validation (IV-TT) CLASS-4 evaluation against independent observational data. The first two tracks are further supported by process-oriented diagnostics to assess the dynamical consistency and physical plausibility of forecasts.OceanBench includes key ocean variables: sea surface height, temperature, salinity, and currents, along with standardized metrics grounded in physical oceanography. Baseline comparisons with operational systems and state-of-the-art deep learning models are provided. All data, code, and evaluation protocols are openly available at https://github.com/mercator-ocean/oceanbench, establishing OceanBench as a foundation for reproducible and rigorous research in data-driven ocean forecasting.

The integration of big data, physical laws, and machine learning algorithms has shown potential to improve the estimation and understanding of complex real-world systems. However, effectively incorporating physical laws with uncertainties into machine learning algorithms remains understudied. In this work, we bridge this gap by developing the Partial Physics Informed Diffusion Model (PPIDM), a novel framework that integrates known physical principles through a physics operator while reducing the impact of unknown dynamics by minimizing related discrepancies. We showcase PPIDM’s capabilities using ocean surface chlorophyll concentration data, which are influenced by both physical and biological processes, while the latter is poorly constrained. Experimental results reveal that PPIDM achieves substantially improved prediction accuracy and stability, significantly outperforming baseline methods that either neglect physics entirely or impose incomplete physical constraints under the assumption of completeness.

Urban warming differs markedly from regional background trends, highlighting the unique behavior of urban climates and the challenges they present. Accurately predicting local urban climate necessitates modeling the interactions between urban surfaces and atmospheric forcing. Although off-the-shelf machine learning (ML) algorithms offer considerable accuracy for climate prediction, they often function as black boxes, learning data mappings rather than capturing physical evolution. As a result, they struggle to capture key land-atmosphere interactions and may produce physically inconsistent predictions. To address these limitations, we propose UCformer, a novel multi-task, physics-guided Transformer architecture designed to emulate nonlinear urban climate processes. UCformer jointly estimates 2-m air temperature $\(T\)$, specific humidity $\(q\)$, and dew point temperature $\(t\)$ in urban areas, while embedding domain and physical priors into its learning structure. Experimental results demonstrate that incorporating domain and physical knowledge leads to significant improvements in emulation accuracy and generalizability under future urban climate scenarios. Further analysis reveals that learning shared correlations across cities enables the model to capture transferable urban surface–atmosphere interaction patterns, resulting in improved accuracy in urban climate emulation. Finally, UCformer shows strong potential to fit real-world data: when fine-tuned with limited observational data, it achieves competitive performance in estimating urban heat fluxes compared to a physics-based model.

Designing experiments and result interpretations are core scientific competencies, particularly in biology, where researchers perturb complex systems to uncover the underlying systems. Recent efforts to evaluate the scientific capabilities of large language models (LLMs) fail to test these competencies because wet-lab experimentation is prohibitively expensive: in expertise, time and equipment. We introduce SciGym, a first-in-class benchmark that assesses LLMs' iterative experiment design and analysis abilities in open-ended scientific discovery tasks. SciGym overcomes the challenge of wet-lab costs by running a dry lab of biological systems. These models, encoded in Systems Biology Markup Language, are efficient for generating simulated data, making them ideal testbeds for experimentation on realistically complex systems. We evaluated six frontier LLMs on 137 small systems, and released a total of 350 systems at https://huggingface.co/datasets/h4duan/scigym-sbml. Our evaluation shows that while more capable models demonstrated superior performance, all models' performance declined significantly as system complexity increased, suggesting substantial room for improvement in the scientific capabilities of LLM agents.

Enzyme-catalyzed protein cleavage is essential for many biological functions. Accurate prediction of cleavage sites can facilitate various applications such as drug development, enzyme design, and a deeper understanding of biological mechanisms. However, most existing models are restricted to an individual enzyme, which neglects shared knowledge of enzymes and fails to generalize to novel enzymes. Thus, we introduce a unified protein cleavage site predictor named UniZyme, which can generalize across diverse enzymes. To enhance the enzyme encoding for the protein cleavage site prediction, UniZyme employs a novel biochemically-informed model architecture along with active-site knowledge of proteolytic enzymes. Extensive experiments demonstrate that UniZyme achieves high accuracy in predicting cleavage sites across a range of proteolytic enzymes, including unseen enzymes. The code is available in https://github.com/Ao-LiChen/UniZyme

Modeling the transport dynamics of natural processes from population-level observations is a ubiquitous problem in the natural sciences. Such models rely on key assumptions about the underlying process in order to enable faithful learning of governing dynamics that mimic the actual system behavior. The de facto assumption in current approaches relies on the principle of least action that results in gradient field dynamics and leads to trajectories minimizing an energy functional between two probability measures. However, many real-world systems, such as cell cycles in single-cell RNA, are known to exhibit non-gradient, periodic behavior, which fundamentally cannot be captured by current state-of-the-art methods such as flow and bridge matching. In this paper, we introduce Curly Flow Matching (Curly-FM), a novel approach that is capable of learning non-gradient field dynamics by designing and solving a Schrödinger bridge problem with a non-zero drift reference process---in stark contrast to typical zero-drift reference processes---which is constructed using inferred velocities in addition to population snapshot data. We showcase Curly-FM by solving the trajectory inference problems for single cells, computational fluid dynamics, and ocean currents with approximate velocities. We demonstrate that Curly-FM can learn trajectories that better match both the reference process and population marginals. Curly-FM expands flow matching models beyond the modeling of populations and towards the modeling of known periodic behavior in physical systems. Our code repository is accessible at: https://github.com/kpetrovicc/curly-flow-matching.git

Safe deployment of machine learning (ML) models in safety-critical domains such as medical imaging requires detecting inputs with characteristics not seen during training, known as out-of-distribution (OOD) detection, to prevent unreliable predictions. Effective OOD detection after deployment could benefit from access to the training data, enabling direct comparison between test samples and the training data distribution to identify differences. State-of-the-art OOD detection methods, however, either discard the training data after deployment or assume that test samples and training data are centrally stored together, an assumption that rarely holds in real-world settings. This is because shipping the training data with the deployed model is usually impossible due to the size of training databases, as well as proprietary or privacy constraints. We introduce the Isolation Network, an OOD detection framework that quantifies the difficulty of separating a target test sample from the training data by solving a binary classification task. We then propose Decentralized Isolation Networks (DIsoN), which enables the comparison of training and test data when data-sharing is impossible, by exchanging only model parameters between the remote computational nodes of training and deployment. We further extend DIsoN with class-conditioning, comparing a target sample solely with training data of its predicted class. We evaluate DIsoN on four medical imaging datasets (dermatology, chest X-ray, breast ultrasound, histopathology) across 12 OOD detection tasks. DIsoN performs favorably against existing methods while respecting data-privacy. This decentralized OOD detection framework opens the way for a new type of service that ML developers could provide along with their models: providing remote, secure utilization of their training data for OOD detection services. Code available at: https://github.com/FelixWag/DIsoN

Analysis of noninvasive microvascular blood flow can improve the diagnosis, prognosis, and management of many medical conditions, including cardiovascular, peripheral vascular, and sickle cell disease. This paper introduces SAM2Flow, an interactive optical flow estimation model to analyze long Oblique Back-illumination Microscopy (OBM) videos of *in vivo* microvascular flow. Inspired by the Segment Anything Model (SAM2), SAM2Flow enables users to specify regions of interest through user prompts for focused flow estimation. SAM2Flow also incorporates a dual memory attention mechanism, comprising both motion and context memory, to achieve efficient and stable flow estimations over extended video sequences. According to our experiments, SAM2Flow achieves SOTA accuracy in foreground optical flow estimation on both microvascular flow and public datasets, with a fast inference speed of over $20$ fps on $512\times512$ inputs. Based on the temporally robust flow estimation, SAM2Flow demonstrated superior performance in downstream physiological applications compared to existing models. The code and dataset will be published with this paper.

Recent progress in vision-language modeling for 3D medical imaging has been fueled by large-scale computed tomography (CT) corpora with paired free-text reports, stronger architectures, and powerful pretrained models. This has enabled applications such as automated report generation and text-conditioned 3D image synthesis. Yet, current approaches struggle with high-resolution, long-sequence volumes: contrastive pretraining often yields vision encoders that are misaligned with clinical language, and slice-wise tokenization blurs fine anatomy, reducing diagnostic performance on downstream tasks. We introduce BTB3D (Better Tokens for Better 3D), a causal convolutional encoder-decoder that unifies 2D and 3D training and inference while producing compact, frequency-aware volumetric tokens. A three-stage training curriculum enables (i) local reconstruction, (ii) overlapping-window tiling, and (iii) long-context decoder refinement, during which the model learns from short slice excerpts yet generalizes to scans exceeding $300$ slices without additional memory overhead. BTB3D sets a new state-of-the-art on two key tasks: it improves BLEU scores and increases clinical F1 by 40\% over CT2Rep, CT-CHAT, and Merlin for report generation; and it reduces FID by 75\% and halves FVD compared to GenerateCT and MedSyn for text-to-CT synthesis, producing anatomically consistent $512\times512\times241$ volumes. These results confirm that precise three-dimensional tokenization, rather than larger language backbones alone, is essential for scalable vision-language modeling in 3D medical imaging. The codebase is available at: https://github.com/ibrahimethemhamamci/BTB3D

In the big data era, the computer vision field benefits from large-scale datasets such as LAION-2B, LAION-400M, and ImageNet-21K, Kinetics, on which popular models like the ViT and ConvNeXt series have been pre-trained, acquiring substantial knowledge. However, numerous downstream tasks in specialized and data-limited scientific domains continue to pose significant challenges. In this paper, we propose a novel Cluster Attention Adapter (CLAdapter), which refines and adapts the rich representations learned from large-scale data to various data-limited downstream tasks. Specifically, CLAdapter introduces attention mechanisms and cluster centers to personalize the enhancement of transformed features through distribution correlation and transformation matrices. This enables models fine-tuned with CLAdapter to learn distinct representations tailored to different feature sets, facilitating the models' adaptation from rich pre-trained features to various downstream scenarios effectively. In addition, CLAdapter's unified interface design allows for seamless integration with multiple model architectures, including CNNs and Transformers, in both 2D and 3D contexts. Through extensive experiments on 10 datasets spanning domains such as generic, multimedia, biological, medical, industrial, agricultural, environmental, geographical, materials science, out-of-distribution (OOD), and 3D analysis, CLAdapter achieves state-of-the-art performance across diverse data-limited scientific domains, demonstrating its effectiveness in unleashing the potential of foundation vision models via adaptive transfer. Code is available at https://github.com/qklee-lz/CLAdapter.

A unified foundation model for medical time series—pretrained on open access and ethically reviewed medical corpora—offers the potential to reduce annotation burdens, minimize model customization, and enable robust transfer across clinical institutions, modalities, and tasks, particularly in data-scarce or privacy-constrained environments. However, existing time series foundation models struggle to handle medical time series data due to its inherent challenges, including irregular intervals, heterogeneous sampling rates, and frequent missingness. To address these challenges, we introduce MIRA, a unified foundation model specifically designed for medical time series forecasting. MIRA incorporates a Continuous-Time Rotary Positional Encoding that enables fine-grained modeling of variable time intervals, a frequency-specific mixture-of-experts layer that routes computation across latent frequency regimes to further promote temporal specialization, and a Continuous Dynamics Extrapolation Block based on Neural ODE that models the continuous trajectory of latent states, enabling accurate forecasting at arbitrary target timestamps. Pretrained on a large-scale and diverse medical corpus comprising over 454 billion time points collect from publicly available datasets, MIRA achieving reductions in forecasting errors by an average of 8% and 6% in out-of-distribution and in-distribution scenarios, respectively. We also introduce a comprehensive benchmark spanning multiple downstream clinical tasks, establishing a foundation for future research in medical time series modeling.

Precise, generalizable subject-agnostic seizure prediction (SASP) remains a fundamental challenge due to the intrinsic complexity and significant spectral variability of electrophysiologial signals across individuals and recording modalities. We propose \model{FAPEX}, a novel architecture that introduces a learnable \emph{fractional neural frame operator} (FrNFO) for adaptive time–frequency decomposition. Unlike conventional models that exhibit spectral bias toward low frequencies, our FrNFO employs fractional-order convolutions to capture both high and low-frequency dynamics, achieving approximately $10\%$ improvement in F1-score and sensitivity over state-of-the-art baselines. The FrNFO enables the extraction of \emph{instantaneous phase and amplitude representations} that are particularly informative for preictal biomarker discovery and enhance out-of-distribution generalization. \model{FAPEX} further integrates structural state-space modeling and channelwise attention, allowing it to handle heterogeneous electrode montages. Evaluated across 12 benchmarks spanning species (human, rat, dog, macaque) and modalities (Scalp‑EEG, SEEG, ECoG, LFP), \model{FAPEX} consistently outperforms 23 supervised and 10 self-supervised baselines under nested cross-validation, with gains of up to $15\%$ in sensitivity on complex cross-domain scenarios. It further demonstrates superior performance in several external validation cohorts. To our knowledge, these establish \model{FAPEX} as the first epilepsy model to show consistent superiority in SASP, offering a promising solution for discovering epileptic biomarker evidence supporting the existence of a distinct and identifiable preictal state for and clinical translation.

We present BrainODE, a neural ordinary differential equation (ODE)-based framework for modeling continuous longitudinal deformations of brain shapes. BrainODE learns a deformation space over anatomically meaningful brain regions to facilitate early prediction of neurodegenerative disease progression. Addressing inherent challenges of longitudinal neuroimaging data-such as limited sample sizes, irregular temporal sampling, and substantial inter-subject variability-we propose a conditional neural ODE architecture that models shape dynamics with subject-specific age and cognitive status. To enable autoregressive forecasting of brain morphology from a single observation, we propose a pseudo-cognitive status embedding that allows progressive shape prediction across intermediate time points with predicted cognitive decline. Experiments show that BrainODE outperforms time-aware baselines in predicting future brain shapes, demonstrating strong generalization across longitudinal datasets with both regular and irregular time intervals.

When applying offline reinforcement learning (RL) in healthcare scenarios, the out-of-distribution (OOD) issues pose significant risks, as inappropriate generalization beyond clinical expertise can result in potentially harmful recommendations. While existing methods like conservative Q-learning (CQL) attempt to address the OOD issue, their effectiveness is limited by only constraining action selection by suppressing uncertain actions. This action-only regularization imitates clinician actions that prioritize short-term rewards, but it fails to regulate downstream state trajectories, thereby limiting the discovery of improved long-term treatment strategies. To safely improve policy beyond clinician recommendations while ensuring that state-action trajectories remain in-distribution, we propose \textit{Offline Guarded Safe Reinforcement Learning} ($\mathsf{OGSRL}$), a theoretically grounded model-based offline RL framework. $\mathsf{OGSRL}$ introduces a novel dual constraint mechanism for improving policy with reliability and safety. First, the OOD guardian is established to specify clinically validated regions for safe policy exploration. By constraining optimization within these regions, it enables the reliable exploration of treatment strategies that outperform clinician behavior by leveraging the full patient state history, without drifting into unsupported state-action trajectories. Second, we introduce a safety cost constraint that encodes medical knowledge about physiological safety boundaries, providing domain-specific safeguards even in areas where training data might contain potentially unsafe interventions. Notably, we provide theoretical guarantees on safety and near-optimality: policies that satisfy these constraints remain in safe and reliable regions and achieve performance close to the best possible policy supported by the data. When evaluated on the MIMIC-III sepsis treatment dataset, $\mathsf{OGSRL}$ demonstrated significantly better OOD handling than baselines. $\mathsf{OGSRL}$ achieved a 78\% reduction in mortality estimates and a 51\% increase in reward compared to clinician decisions.

Diagnosis-Related Group (DRG) codes are essential for hospital reimbursement and operations but require labor-intensive assignment. Large Language Models (LLMs) struggle with DRG coding due to the out-of-distribution (OOD) nature of the task: pretraining corpora rarely contain private clinical or billing data. We introduce DRG-Sapphire, which uses large-scale reinforcement learning (RL) for automated DRG coding from clinical notes. Built on Qwen2.5-7B and trained with Group Relative Policy Optimization (GRPO) using rule-based rewards, DRG-Sapphire introduces a series of RL enhancements to address domain-specific challenges not seen in previous mathematical tasks. Our model achieves state-of-the-art accuracy on the MIMIC-IV benchmark and generates physician-validated reasoning for DRG assignments, significantly enhancing explainability. Our study further sheds light on broader challenges of applying RL to knowledge-intensive, OOD tasks. We observe that RL performance scales approximately linearly with the logarithm of the number of supervised fine-tuning (SFT) examples, suggesting that RL effectiveness is fundamentally constrained by the domain knowledge encoded in the base model. For OOD tasks like DRG coding, strong RL performance requires sufficient knowledge infusion prior to RL. Consequently, scaling SFT may be more effective and computationally efficient than scaling RL alone for such tasks.

Large Language Models (LLMs) offer substantial promise for clinical natural language processing (NLP); however, a lack of standardized benchmarking methodologies limits their objective evaluation and practical translation. To address this gap, we introduce ClinBench, an open-source, multi-model, multi-domain benchmarking framework. ClinBench is designed for the rigorous evaluation of LLMs on important structured information extraction tasks (e.g., tumor staging, histologic diagnoses, atrial fibrillation, and social determinants of health) from unstructured clinical notes. The framework standardizes the evaluation pipeline by: (i) operating on consistently structured input datasets; (ii) employing dynamic, YAML-based prompting for uniform task definition; and (iii) enforcing output validation via JSON schemas, supporting robust comparison across diverse LLM architectures. We demonstrate ClinBench through a large-scale study of 11 prominent LLMs (e.g., GPT-4o series, LLaMA3 variants, Mixtral) across three clinical domains using configurations of public datasets (TCGA for lung cancer, MIMIC-IV-ECG for atrial fibrillation, and MIMIC notes for SDOH). Our results reveal significant performance-efficiency trade-offs. For example, when averaged across the four benchmarked clinical extraction tasks, GPT-3.5-turbo achieved a mean F1 score of 0.83 with a mean runtime of 16.8 minutes. In comparison, LLaMA3.1-70b obtained a similar mean F1 of 0.82 but required a substantially longer mean runtime of 42.7 minutes. GPT-4o-mini also presented a favorable balance with a mean F1 of 0.81 and a mean runtime of 13.4 minutes. ClinBench provides a unified, extensible framework and empirical insights for reproducible, fair LLM benchmarking in clinical NLP. By enabling transparent and standardized evaluation, this work advances data-centric AI research, informs model selection based on performance, cost, and clinical priorities, and supports the effective integration of LLMs into healthcare. The framework and evaluation code are publicly available at https://github.com/ismaelvillanuevamiranda/ClinBench/.

Endoscopic procedures are essential for diagnosing and treating internal diseases, and multi-modal large language models (MLLMs) are increasingly applied to assist in endoscopy analysis. However, current benchmarks are limited, as they typically cover specific endoscopic scenarios and a small set of clinical tasks, failing to capture the real-world diversity of endoscopic scenarios and the full range of skills needed in clinical workflows. To address these issues, we introduce EndoBench, the first comprehensive benchmark specifically designed to assess MLLMs across the full spectrum of endoscopic practice with multi-dimensional capacities. EndoBench encompasses 4 distinct endoscopic scenarios, 12 specialized clinical tasks with 12 secondary subtasks, and 5 levels of visual prompting granularities, resulting in 6,832 rigorously validated VQA pairs from 21 diverse datasets. Our multi-dimensional evaluation framework mirrors the clinical workflow—spanning anatomical recognition, lesion analysis, spatial localization, and surgical operations—to holistically gauge the perceptual and diagnostic abilities of MLLMs in realistic scenarios. We benchmark 23 state-of-the-art models, including general-purpose, medical-specialized, and proprietary MLLMs, and establish human clinician performance as a reference standard. Our extensive experiments reveal: (1) proprietary MLLMs outperform open-source and medical-specialized models overall, but still trail human experts; (2) medical-domain supervised fine-tuning substantially boosts task-specific accuracy; and (3) model performance remains sensitive to prompt format and clinical task complexity. EndoBench establishes a new standard for evaluating and advancing MLLMs in endoscopy, highlighting both progress and persistent gaps between current models and expert clinical reasoning. We publicly release our benchmark and code.

Traditional Chinese Medicine (TCM), as an effective alternative medicine, has been receiving increasing attention. In recent years, the rapid development of large language models (LLMs) tailored for TCM has highlighted the urgent need for an objective and comprehensive evaluation framework to assess their performance on real-world tasks. However, existing evaluation datasets are limited in scope and primarily text-based, lacking a unified and standardized multimodal question-answering (QA) benchmark. To address this issue, we introduce TCM-Ladder, the first comprehensive multimodal QA dataset specifically designed for evaluating large TCM language models. The dataset covers multiple core disciplines of TCM, including fundamental theory, diagnostics, herbal formulas, internal medicine, surgery, pharmacognosy, and pediatrics. In addition to textual content, TCM-Ladder incorporates various modalities such as images and videos. The dataset was constructed using a combination of automated and manual filtering processes and comprises over 52,000 questions. These questions include single-choice, multiple-choice, fill-in-the-blank, diagnostic dialogue, and visual comprehension tasks. We trained a reasoning model on TCM-Ladder and conducted comparative experiments against nine state-of-the-art general domain and five leading TCM-specific LLMs to evaluate their performance on the dataset. Moreover, we propose Ladder-Score, an evaluation method specifically designed for TCM question answering that effectively assesses answer quality in terms of terminology usage and semantic expression. To the best of our knowledge, this is the first work to systematically evaluate mainstream general domain and TCM-specific LLMs on a unified multimodal benchmark. The datasets and leaderboard are publicly available at https://tcmladder.com and will be continuously updated. The source code is available at https://github.com/orangeshushu/TCM-Ladder.

Remote physiological sensing is an evolving area of research. As systems approach clinical precision, there is increasing focus on complex applications such as cognitive state estimation. Hence, there is a need for large datasets that facilitate research into complex downstream tasks such as remote cognitive load estimation. A first-of-its-kind, our paper introduces an open-source multimodal multi-vital sign dataset consisting of concurrent recordings from RGB, NIR (near-infrared), thermal, and RF (radio-frequency) sensors alongside contact-based physiological signals, such as pulse oximeter and chest bands, providing a benchmark for cognitive state assessment. By adopting a multimodal approach to remote health sensing, our dataset and its associated hardware system excel at modeling the complexities of cognitive load. Here, cognitive load is defined as the mental effort exerted during tasks such as reading, memorizing, and solving math problems. By using the NASA-TLX survey, we set personalized thresholds for defining high/low cognitive levels, enabling a more reliable benchmark. Our benchmarking scheme bridges the gap between existing remote sensing strategies and cognitive load estimation techniques by using vital signs (such as photoplethysmography (PPG) and respiratory waveforms) and physiological signals (blink waveforms) as an intermediary. Through this paper, we focus on replacing the need for intrusive contact-based physiological measurements with more user-friendly remote sensors. Our benchmarking demonstrates that multimodal fusion significantly improves remote vital sign estimation, with our fusion model achieving $<3~BPM$ (beats per minute) error for vital sign estimation. For cognitive load classification, the combination of remote PPG, remote respiratory signals, and blink markers achieves $86.49$% accuracy, approaching the performance of contact-based sensing ($87.5$%) and validating the feasibility of non-intrusive cognitive monitoring.

Clinical reasoning in medicine is a hypothesis-driven process where physicians refine diagnoses from limited information through targeted history, physical examination, and diagnostic investigations. In contrast, current medical benchmarks for large language models (LLMs) primarily assess knowledge recall through single-turn questions, where complete clinical information is provided upfront. To address this gap, we introduce VivaBench, a multi-turn benchmark that evaluates sequential clinical reasoning in LLM agents. Our dataset consists of 1762 physician-curated clinical vignettes structured as interactive scenarios that simulate a $ \textit{viva voce}$ (oral) examination in medical training, requiring agents to actively probe for relevant findings, select appropriate investigations, and synthesize information across multiple steps to reach a diagnosis. While current LLMs demonstrate competence in diagnosing conditions from well-described clinical presentations, their performance degrades significantly when required to navigate iterative diagnostic reasoning under uncertainty in our evaluation. Our analysis identified several failure modes that mirror common cognitive errors in clinical practice, including: (1) fixation on initial hypotheses, (2) inappropriate investigation ordering, (3) premature diagnostic closure, and (4) failing to screen for critical conditions. These patterns reveal fundamental limitations in how current LLMs reason and make decisions under uncertainty. Through VivaBench, we provide a standardized benchmark for evaluating conversational medical AI systems for real-world clinical decision support. Beyond medical applications, we contribute to the larger corpus of research on agentic AI by demonstrating how sequential reasoning trajectories can diverge in complex decision-making environments.

Accurate network estimation serves as the cornerstone for understanding complex systems across scientific domains, from decoding gene regulatory networks in systems biology to identifying social relationship patterns in computational sociology. Modern applications demand methods that simultaneously address two critical challenges: capturing nonlinear dependencies between variables and reconstructing inherent hierarchical structures where higher-level entities coordinate lower-level components (e.g., functional pathways organizing gene clusters). Traditional Gaussian graphical models fundamentally fail in these aspects due to their restrictive linear assumptions and flat network representations. We propose NNBLNet, a neural network-based learning framework for bi-level network inference. The core innovation lies in hierarchical selection layers that enforce structural consistency between high-level coordinator groups and their constituent low-level connections via adaptive sparsity constraints. This architecture is integrated with a compositional neural network architecture that learn cross-level association patterns through constrained nonlinear transformations, explicitly preserving hierarchical dependencies while overcoming the representational limitations of linear methods. Crucially, we establish formal theoretical guarantees for the consistent recovery of both high-level connections and their internal low-level structures under general statistical regimes. Extensive validation demonstrates NNBLNet's effectiveness across synthetic and real-world scenarios, achieving superior F1 scores compared to competitive methods and particularly beneficial for complex systems analysis through its interpretable bi-level structure discovery.

Generative models trained on natural sequences are increasingly used to predict the effects of genetic variation, enabling progress in therapeutic design, disease risk prediction, and synthetic biology. In the zero-shot setting, variant impact is estimated by comparing the likelihoods of sequences, under the assumption that likelihood serves as a proxy for fitness. However, this assumption often breaks down in practice: sequence likelihood reflects not only evolutionary fitness constraints, but also phylogenetic structure and sampling biases, especially as model capacity increases. We introduce Likelihood-Fitness Bridging (LFB), a simple and general strategy that improves variant effect prediction by averaging model scores across sequences subject to similar selective pressures. Assuming an Ornstein-Uhlenbeck model of evolution, LFB can be viewed as a way to marginalize the effects of genetic drift, although its benefits appear to extend more broadly. LFB applies to existing protein and genomic language models without requiring retraining, and incurs only modest computational overhead. Evaluated on large-scale deep mutational scans and clinical benchmarks, LFB consistently improves predictive performance across model families and sizes. Notably, it reverses the performance plateau observed in larger protein language models, making the largest models the most accurate when combined with LFB. These results suggest that accounting for phylogenetic and sampling biases is essential to realizing the full potential of large sequence models in variant effect prediction.

Legal Judgment Prediction (LJP) seeks to predict case outcomes given available case information, offering practical value for both legal professionals and laypersons. However, a key limitation of existing LJP models is their limited adaptability to statutory revisions. Current SOTA models are neither designed nor evaluated for statutory revisions. To bridge this gap, we introduce LawShift, a benchmark dataset for evaluating LJP under statutory revisions. Covering 31 fine-grained change types, LawShift enables systematic assessment of SOTA models' ability to handle legal changes. We evaluate five representative SOTA models on LawShift, uncovering significant limitations in their response to legal updates. Our findings show that model architecture plays a critical role in adaptability, offering actionable insights and guiding future research on LJP in dynamic legal contexts.

Scaling reasoning capabilities beyond traditional domains such as math and coding is hindered by the lack of diverse and high-quality questions. To overcome this limitation, we introduce a scalable approach for generating diverse and challenging reasoning questions, accompanied by reference answers. We present NaturalReasoning, a comprehensive dataset comprising 2.8 million questions that span multiple domains, including STEM fields (e.g., Physics, Computer Science), Economics, Social Sciences, and more. We demonstrate the utility of the questions in NaturalReasoning through knowledge distillation experiments which show that NaturalReasoning can effectively elicit and transfer reasoning capabilities from a strong teacher model. Furthermore, we demonstrate that NaturalReasoning is also effective for unsupervised self-training using external reward models or self-rewarding.

Large Language Models (LLMs) are transforming search engines into Conversational Search Engines (CSE). Consequently, Search Engine Optimization (SEO) is being shifted into Conversational Search Engine Optimization (C-SEO). We are beginning to see dedicated C-SEO methods for modifying web documents to increase their visibility in CSE responses. However, they are often tested only for a limited breadth of application domains; we do not know whether certain C-SEO methods would be effective for a broad range of domains. Moreover, existing evaluations consider only a single-actor scenario where only one web document adopts a C-SEO method; in reality, multiple players are likely to competitively adopt the cutting-edge C-SEO techniques, drawing an analogy from the dynamics we have seen in SEO. We present C-SEO Bench, the first benchmark designed to evaluate C-SEO methods across multiple tasks, domains, and number of actors. We consider two search tasks, question answering and product recommendation, with three domains each. We also formalize a new evaluation protocol with varying adoption rates among involved actors. Our experiments reveal that most current C-SEO methods are not only largely ineffective but also frequently have a negative impact on document ranking, which is opposite to what is expected. Instead, traditional SEO strategies, those aiming to improve the ranking of the source in the LLM context, are significantly more effective. We also observe that as we increase the number of C-SEO adopters, the overall gains decrease, depicting a congested and zero-sum nature of the problem.

We introduce RESPIN-S1.0, the largest publicly available dialect-rich read-speech corpus for Indian languages, comprising more than 10,000 hours of validated audio across nine major languages: Bengali, Bhojpuri, Chhattisgarhi, Hindi, Kannada, Magahi, Maithili, Marathi, and Telugu. Indian languages exhibit high dialectal variation and are spoken by populations that remain digitally underserved. Existing speech corpora typically represent only standard dialects and lack domain and linguistic diversity. RESPIN-S1.0 addresses this limitation by collecting speech across more than 38 dialects and two high-impact domains: agriculture and finance. Text data were composed by native dialect speakers and validated through a pipeline combining automated and manual checks. Over 200,000 unique sentences were recorded through a crowdsourced mobile platform and categorised into clean, semi-noisy, and noisy subsets based on transcription quality, with the clean portion alone exceeding 10,000 hours. Along with audio and transcriptions, RESPIN provides dialect-aware phonetic lexicons, speaker metadata, and reproducible train, development, and test splits. To benchmark performance, we evaluate multiple ASR models, including TDNN-HMM, E-Branchformer, Whisper, and wav2vec2-based self-supervised models, and find that fine-tuning on RESPIN significantly improves recognition accuracy over pretrained baselines. A subset of RESPIN-S1.0 has already supported community challenges such as the SLT Code Hackathon 2022 and MADASR@ASRU 2023 and 2025, releasing more than 1,200 hours publicly. This resource supports research in dialectal ASR, language identification, and related speech technologies, establishing a comprehensive benchmark for inclusive, dialect-rich ASR in multilingual low-resource settings. Dataset: https://spiredatasets.ee.iisc.ac.in/respincorpus Code: https://github.com/labspire/respin_baselines.git

Tables and table-based use cases play a crucial role in many important real-world applications, such as spreadsheets, databases, and computational notebooks, which traditionally require expert-level users like data engineers, data analysts, and database administrators to operate. Although LLMs have shown remarkable progress in working with tables (e.g., in spreadsheet and database copilot scenarios), comprehensive benchmarking of such capabilities remains limited. In contrast to an extensive and growing list of NLP benchmarks, evaluations of table-related tasks are scarce, and narrowly focus on tasks like NL-to-SQL and Table-QA, overlooking the broader spectrum of real-world tasks that professional users face. This gap limits our understanding and model progress in this important area.In this work, we introduce MMTU, a large-scale benchmark with over 28K questions across 25 real-world table tasks, designed to comprehensively evaluate models ability to understand, reason, and manipulate real tables at the expert-level. These tasks are drawn from decades’ worth of computer science research on tabular data, with a focus on complex table tasks faced by professional users. We show that MMTU require a combination of skills -- including table understanding, reasoning, and coding -- that remain challenging for today's frontier models, where even frontier reasoning models like OpenAI GPT-5 and DeepSeek R1 score only around 69% and 57% respectively, suggesting significant room for improvement. We highlight key findings in our evaluation using MMTU and hope this benchmark drives further advances in understanding and developing foundation models for structured data processing and analysis.Our code and data are available at https://github.com/MMTU-Benchmark/MMTU and https://huggingface.co/datasets/MMTU-benchmark/MMTU.

LLMs have emerged as powerful evaluators in the LLM-as-a-Judge paradigm, offering significant efficiency and flexibility compared to human judgments. However, previous methods primarily rely on single-point evaluations, overlooking the inherent diversity and uncertainty in human evaluations. This approach leads to information loss and decreases the reliability of evaluations. To address this limitation, we propose a novel training framework that explicitly aligns the LLM-generated judgment distribution with human evaluation distributions. Specifically, we propose a distributional alignment objective based on KL divergence, combined with an auxiliary cross-entropy regularization to stabilize the training process. Furthermore, due to limited human annotations, empirical human distributions are merely noisy estimates of the true underlying distribution. We therefore incorporate adversarial training to ensure a robust alignment with this true distribution, rather than overfitting to its imperfect approximation. Extensive experiments across various LLM backbones and evaluation tasks demonstrate that our framework significantly outperforms existing closed-source LLMs and conventional single-point alignment methods, with superior alignment quality, strong robustness, and competitive evaluation accuracy.

The increasing utilization of graph databases across various fields stems from their capacity to represent intricate interconnections. Nonetheless, exploiting the full capabilities of graph databases continues to be a significant hurdle, largely because of the inherent difficulty in translating natural language into Cypher. Recognizing the critical role of schema selection in database query generation and drawing inspiration from recent progress in reasoning-augmented approaches trained through reinforcement learning to enhance inference capabilities and generalization, we introduce Cypher-RI, a specialized framework for the Text-to-Cypher task. Distinct from conventional approaches, our methodology seamlessly integrates schema selection within the Cypher generation pipeline, conceptualizing it as a critical element in the reasoning process. The schema selection mechanism is guided by textual context, with its outcomes recursively shaping subsequent inference processes. Impressively, our 7B-parameter model, trained through this RL paradigm, demonstrates superior performance compared to baselines, exhibiting a 9.41\% accuracy improvement over GPT-4o on CypherBench. These results underscore the effectiveness of our proposed reinforcement learning framework, which integrates schema selection to enhance both the accuracy and reasoning capabilities in Text-to-Cypher tasks.

Since large language models (LLMs) have a tendency to generate factually inaccurate output, retrieval-augmented generation (RAG) has gained significant attention as a key means to mitigate this downside of harnessing only LLMs. However, existing RAG methods for simple and multi-hop question answering (QA) are still prone to incorrect retrievals and hallucinations. To address these limitations, we propose CoopRAG, a novel RAG framework for the question answering task in which a retriever and an LLM work cooperatively with each other by exchanging informative knowledge, and the earlier and later layers of the retriever model work cooperatively with each other to accurately rank the retrieved documents relevant to a given query. In this framework, we (i) unroll a question into sub-questions and a reasoning chain in which uncertain positions are masked, (ii) retrieve the documents relevant to the question augmented with the sub-questions and the reasoning chain, (iii) rerank the documents by contrasting layers of the retriever, and (iv) reconstruct the reasoning chain by filling the masked positions via the LLM. Our experiments demonstrate that CoopRAG consistently outperforms state-of-the-art QA methods on three multi-hop QA datasets as well as a simple QA dataset in terms of both the retrieval and QA performances. Our code is available.

Recent advances in reinforcement learning (RL) have demonstrated the powerful exploration capabilities and multimodality of generative diffusion-based policies. While substantial progress has been made in offline RL and off-policy RL settings, integrating diffusion policies into on-policy frameworks like PPO remains underexplored. This gap is particularly significant given the widespread use of large-scale parallel GPU-accelerated simulators, such as IsaacLab, which are optimized for on-policy RL algorithms and enable rapid training of complex robotic tasks. A key challenge lies in computing state-action log-likelihoods under diffusion policies, which is straightforward for Gaussian policies but intractable for flow-based models due to irreversible forward-reverse processes and discretization errors (e.g., Euler-Maruyama approximations). To bridge this gap, we propose GenPO, a generative policy optimization framework that leverages exact diffusion inversion to construct invertible action mappings. GenPO introduces a novel doubled dummy action mechanism that enables invertibility via alternating updates, resolving log-likelihood computation barriers. Furthermore, we also use the action log-likelihood for unbiased entropy and KL divergence estimation, enabling KL-adaptive learning rates and entropy regularization in on-policy updates. Extensive experiments on eight IsaacLab benchmarks, including legged locomotion (Ant, Humanoid, Anymal-D, Unitree H1, Go2), dexterous manipulation (Shadow Hand), aerial control (Quadcopter), and robotic arm tasks (Franka), demonstrate GenPO’s superiority over existing RL baselines. Notably, GenPO is the first method to successfully integrate diffusion policies into on-policy RL, unlocking their potential for large-scale parallelized training and real-world robotic deployment.

Video Question Answering (VideoQA) task serves as a critical playground for evaluating whether foundation models can effectively perceive, understand, and reason about dynamic real-world scenarios. However, existing Multimodal Large Language Models (MLLMs) struggle with simultaneously ensuring the ability to model spatial relationships between video frames and to understand the causal dynamics of temporal evolution on complex and reasoning-intensive VideoQA. In this work, we equip MLLM with a comprehensive and extensible Video Toolkit, to enhance MLLM’s spatiotemporal reasoning capabilities as well as guarantee the harmony between the quantity and diversity of tools. To better control the tool invocation sequence and avoid toolchain shortcut issues, we propose a Spatiotemporal Reasoning Framework (STAR) that strategically schedules temporal and spatial tools, thereby progressively localizing the key area in the video. Our STAR framework enhances GPT-4o using lightweight tools, achieving an 8.2% gain on VideoMME and 4.6% on LongVideoBench. We believe that our proposed Video Toolkit and STAR framework make an important step towards building autonomous and intelligent video analysis assistants. The code is publicly available at https://github.com/fansunqi/VideoTool.

Large Language Models (LLMs) have demonstrated broad applications but suffer from issues like hallucinations, erroneous outputs and outdated knowledge. Model editing emerges as an effective solution to refine knowledge in LLMs, yet existing methods typically depend on structured knowledge representations. However, real-world knowledge is primarily embedded within complex, unstructured text. Existing structured knowledge editing approaches face significant challenges when handling the entangled and intricate knowledge present in unstructured text, resulting in issues such as representation ambiguity and editing conflicts. To address these challenges, we propose a Conflict-Aware Knowledge Editing in the Wild (CAKE) framework, the first framework explicitly designed for editing knowledge extracted from wild unstructured text. CAKE comprises two core components: a Semantic-augmented Graph Representation module and a Conflict-aware Knowledge Editing strategy. The Semantic-augmented Graph Representation module enhances knowledge encoding through structural disambiguation, relational enrichment, and semantic diversification. Meanwhile, the Conflict-aware Knowledge Editing strategy utilizes a graph-theoretic coloring algorithm to disentangle conflicted edits by allocating them to orthogonal parameter subspaces, thereby effectively mitigating editing conflicts. Experimental results on the AKEW benchmark demonstrate that CAKE significantly outperforms existing methods, achieving a 15.43\% improvement in accuracy on llama3 editing tasks. Our framework successfully bridges the gap between unstructured textual knowledge and reliable model editing, enabling more robust and scalable updates for practical LLM applications.

While emotional text-to-speech (TTS) has made significant progress, most existing research remains limited to utterance-level emotional expression and fails to support word-level control. Achieving word-level expressive control poses fundamental challenges, primarily due to the complexity of modeling multi-emotion transitions and the scarcity of annotated datasets that capture intra-sentence emotional and prosodic variation. In this paper, we propose WeSCon, the first self-training framework that enables word-level control of both emotion and speaking rate in a pretrained zero-shot TTS model, without relying on datasets containing intra-sentence emotion or speed transitions. Our method introduces a transition-smoothing strategy and a dynamic speed control mechanism to guide the pretrained TTS model in performing word-level expressive synthesis through a multi-round inference process. To further simplify the inference, we incorporate a dynamic emotional attention bias mechanism and fine-tune the model via self-training, thereby activating its ability for word-level expressive control in an end-to-end manner. Experimental results show that WeSCon effectively overcomes data scarcity, achieving state-of-the-art performance in word-level emotional expression control while preserving the strong zero-shot synthesis capabilities of the original TTS model.

When language model (LM) users aim to improve the quality of its generations, it is crucial to specify concrete behavioral attributes that the model should strive to reflect. However, curating such principles across many domains, even non-exhaustively, requires a labor-intensive annotation process. To automate this process, we propose eliciting these latent attributes that guide model reasoning toward human-preferred responses by explicitly modeling them in a self-correction setting. Our approach mines new principles from the LM itself and compresses the discovered elements to an interpretable set via clustering. Specifically, we employ a form of posterior-regularized Monte Carlo Expectation-Maximization to both identify a condensed set of the most effective latent principles and teach the LM to strategically invoke them in order to intrinsically refine its responses. We demonstrate that bootstrapping our algorithm over multiple iterations enables smaller language models (7-8B parameters) to self-improve, achieving +8-10\% in AlpacaEval win-rate, an average of +0.3 on MT-Bench, and +19-23\% in principle-following win-rate on IFEval. We also show that clustering the principles yields interpretable and diverse model-generated constitutions while retaining model performance. The gains that our method achieves highlight the potential of automated, principle-driven post-training recipes toward continual self-improvement.

Despite the remarkable reasoning performance, eliciting the long chain-of-thought(CoT) ability in large language models(LLMs) typically requires costly reinforcement learning or supervised fine-tuning on high-quality distilled data. We investigate the internal mechanisms behind this capability and show that a small set of high-impact activations in the last few layers, greatly govern the long-form reasoning attributes, e.g. output length and self-reflection. Through simply amplifying these activations and adding ``wait'' tokens, the long CoT ability can be invoked without training, leading to significantly increased self-reflection rate and accuracy. In addition, we also find that the activation changes follow predictable trajectories, i.e. a sharp rise after special tokens and a subsequent exponential decay. Based on these insights, we introduce a general training-free activation control technique. It utilizes a few contrastive examples to identify the relevant activations, and then incorporates simple analytic functions to adjust their values at inference time to elicit long CoTs. Extensive experiments have verified the effectiveness of our methods in efficiently eliciting the long CoT ability of LLMs and improving the performance. Besides, we further propose a parameter-efficient fine-tuning method that trains only the last-layer activation amplification module and a few LoRA layers, outperforming LoRA on reasoning benchmarks with much fewer parameters. Our code and data will be fully public released.

Recent advances such as OpenAI-o1 and DeepSeek R1 have demonstrated the potential of Reinforcement Learning (RL) to enhance reasoning abilities in Large Language Models (LLMs). While open-source replication efforts have primarily focused on mathematical and coding domains, methods and resources for developing general reasoning capabilities remain underexplored. This gap is partly due to the challenge of collecting diverse and verifiable reasoning data suitable for RL. We hypothesize that logical reasoning is critical for developing general reasoning capabilities, as logic forms a fundamental building block of reasoning. In this work, we present SynLogic, a data synthesis framework and dataset that generates diverse logical reasoning data at scale, encompassing 35 diverse logical reasoning tasks. The SynLogic approach enables controlled synthesis of data with adjustable difficulty and quantity. Importantly, all examples can be verified by simple rules, making them ideally suited for RL with verifiable rewards. In our experiments, we validate the effectiveness of RL training on the SynLogic dataset based on 7B and 32B models. SynLogic leads to state-of-the-art logical reasoning performance among open-source datasets, surpassing DeepSeek-R1-Distill-Qwen-32B by 6 points on BBEH. Furthermore, mixing SynLogic data with mathematical and coding tasks improves the training efficiency of these domains and significantly enhances reasoning generalization. Notably, our mixed training model outperforms DeepSeek-R1-Zero-Qwen-32B across multiple benchmarks. These findings position SynLogic as a valuable resource for advancing the broader reasoning capabilities of LLMs. We will open-source both the data synthesis pipeline and the SynLogic dataset.

Recently, long-thought reasoning models achieve strong performance on complex reasoning tasks, but often incur substantial inference overhead, making efficiency a critical concern. Our empirical analysis reveals that the benefit of using Long-CoT varies across problems: while some problems require elaborate reasoning, others show no improvement—or even degraded accuracy. This motivates adaptive reasoning strategies that tailor reasoning depth to the input. However, prior work primarily reduces redundancy within long reasoning paths, limiting exploration of more efficient strategies beyond the Long-CoT paradigm. To address this, we propose a novel two-stage framework for adaptive and efficient reasoning. First, we construct a hybrid reasoning model by merging long and short CoT models to enable diverse reasoning styles. Second, we apply bi-level preference training to guide the model to select suitable reasoning styles (group-level), and prefer concise and correct reasoning within each style group (instance-level). Experiments demonstrate that our method significantly reduces inference costs compared to other baseline approaches, while maintaining performance. Notably, on five mathematical datasets, the average length of reasoning is reduced by more than 50\%, highlighting the potential of adaptive strategies to optimize reasoning efficiency in large language models.

Recent advances in inference-time compute have significantly improved performance on complex tasks by generating long chains of thought (CoTs) using Large Reasoning Models (LRMs). However, this improved accuracy comes at the cost of high inference latency due to the length of generated reasoning sequences and the autoregressive nature of decoding. Our key insight in tackling these overheads is that LRM inference, and the reasoning that it embeds, is highly tolerant of approximations: complex tasks are typically broken down into simpler steps, each of which brings utility based on the semantic insight it provides for downstream steps rather than the exact tokens it generates. Accordingly, we introduce SpecReason, a system that automatically accelerates LRM inference by using a lightweight model to (speculatively) carry out simpler intermediate reasoning steps and reserving the costly base model only to efficiently assess (and potentially correct) the speculated outputs. Importantly, SpecReason's focus on exploiting the semantic flexibility of thinking tokens in preserving final-answer accuracy is complementary to prior speculation techniques, most notably speculative decoding, which demands token-level equivalence at each step. Across a variety of cross-domain reasoning benchmarks, SpecReason achieves 1.4-3.0$\times$ speedup over vanilla LRM inference while improving accuracy by 0.4-9.0%. Compared to speculative decoding without SpecReason, their combination yields an additional 8.8-58.0% latency reduction. We open-source SpecReason at \url{https://anonymous.4open.science/r/specreason/}.

Neural machine translation (NMT) systems typically employ maximum a posteriori (MAP) decoding to select the highest-scoring translation from the distribution. However, recent evidence highlights the inadequacy of MAP decoding, often resulting in low-quality or even pathological hypotheses as the decoding objective is only weakly aligned with real-world translation quality. This paper proposes to directly calibrate hypothesis likelihood with translation quality from a distributional view by directly optimizing their Pearson correlation, thereby enhancing decoding effectiveness. With our method, translation with large language models (LLMs) improves substantially after limited training (2K instances per direction). This improvement is orthogonal to those achieved through supervised fine-tuning, leading to substantial gains across a broad range of metrics and human evaluations. This holds even when applied to top-performing translation-specialized LLMs fine-tuned on high-quality translation data, such as Tower, or when compared to recent preference optimization methods, like CPO. Moreover, the calibrated translation likelihood can directly serve as a strong proxy for translation quality, closely approximating or even surpassing some state-of-the-art translation quality estimation models, like CometKiwi. Lastly, our in-depth analysis demonstrates that calibration enhances the effectiveness of MAP decoding, thereby enabling greater efficiency in real-world deployment. The resulting state-of-the-art translation model, which covers 10 languages, along with the accompanying code and human evaluation data, has been released: https://github.com/moore3930/calibrating-llm-mt.

Estimating the Kullback--Leibler (KL) divergence between language models has many applications, e.g., reinforcement learning from human feedback (RLHF), interpretability, and knowledge distillation. However, computing the exact KL divergence between two arbitrary language models is intractable. Thus, practitioners often resort to sampling-based estimators. While it is easy to fashion a simple Monte Carlo (MC) estimator that provides an unbiased estimate of the KL divergence between language models, this estimator notoriously suffers from high variance and can even result in a negative estimate of the KL divergence, a non-negative quantity. In this paper, we introduce a Rao--Blackwellized estimator that is unbiased and provably has variance less than or equal to that of the standard Monte Carlo estimator. In an empirical study on sentiment-controlled fine-tuning, we show that our estimator provides more stable KL estimates and reduces variance substantially. Additionally, we derive an analogous Rao--Blackwellized estimator of the gradient of the KL divergence, which leads to more stable training and produces models that more frequently appear on the Pareto frontier of reward vs. KL compared to the ones trained with the MC estimator of the gradient.

Developing large language models is expensive and often involves making decisions with small experiments, typically by evaluating on large, multi-task evaluation suites. In this work, we analyze specific properties which make a benchmark more reliable and useful for such decisions, and interventions to design higher-quality evaluation benchmarks. We introduce two key metrics that show differences in current benchmarks: signal, a benchmark’s ability to separate better models from worse models, and noise, a benchmark’s sensitivity to random variability between training steps. We demonstrate that benchmarks with a better signal-to-noise ratio are more reliable when making decisions at small scale, and those with less noise have lower scaling law prediction error. These results suggest that improving signal or noise will lead to more useful benchmarks, so we introduce four interventions designed to directly affect signal or noise. For example, we propose that switching to a metric that has better signal and noise (e.g., perplexity rather than accuracy) leads to better reliability and scaling law error. We also find that filtering noisy benchmarks such that they have better signal-to-noise ratio leads to more reliable evaluations. We also find that averaging the output of a model's checkpoints to reduce noise leads to consistent improvements. We conclude by recommending that those creating new benchmarks, or selecting which existing benchmarks to use, aim for high signal and low noise. We use 30 benchmarks for these experiments, and 465 open-weight language models from 60M to 32B parameters, resulting in a new, publicly available dataset of 50K evaluation benchmark results, totaling 200M instances.

LLM-agent systems often decompose high-level objectives into subtask dependency graphs, assuming that each subtask’s output is reliable and conditionally independent of others given its parent responses. However, this assumption frequently breaks during execution, as ground-truth responses are inaccessible, leading to inter-agent misalignment—failures caused by inconsistencies and coordination breakdowns among agents. To address this, we propose SeqCV, a dynamic framework for reliable execution under violated conditional independence. SeqCV executes subtasks sequentially, each conditioned on all prior verified responses, and performs consistency checks immediately after agents generate short token sequences. At each checkpoint, a token sequence is accepted only if it represents shared knowledge consistently supported across diverse LLM models; otherwise, it is discarded, triggering recursive subtask decomposition for finer-grained reasoning. Despite its sequential nature, SeqCV avoids repeated corrections on the same misalignment and achieves higher effective throughput than parallel pipelines. Across multiple reasoning and coordination tasks, SeqCV improves accuracy by up to 30\% over existing LLM-agent systems. Code is available at https://github.com/tmllab/2025NeurIPSSeqCV.

Recent advances in large language models (LLMs) have yielded impressive performance on various tasks, yet they often depend on high-quality feedback that can be costly. Self-refinement methods attempt to leverage LLMs' internal evaluation mechanisms with minimal human supervision; however, these approaches frequently suffer from inherent biases and overconfidence, especially in domains where the models lack sufficient internal knowledge, resulting in performance degradation. As an initial step toward enhancing self-refinement for broader applications, we introduce an iterative refinement pipeline that employs the Unlabeled-Unlabeled learning framework to improve LLM-generated pseudo-labels for classification tasks. By exploiting two unlabeled datasets with differing positive class ratios, our approach iteratively denoises and refines the initial pseudo-labels, thereby mitigating the adverse effects of internal biases with minimal human supervision. Evaluations on diverse datasets, including low-resource language corpora, patent classifications, and protein structure categorizations, demonstrate that our method consistently outperforms both initial LLM's classification performance and the self-refinement approaches by cutting-edge models (e.g., GPT-4o and DeepSeek-R1). Moreover, we experimentally confirm that our refined classifier facilitates effective post-training alignment for safety in LLMs and demonstrate successful self-refinement in generative tasks as well. Our code is available at https://github.com/HikaruAsano/self-iterative-label-refinement.

Audio-language models have shown promising results in various sound understanding tasks, yet they remain limited in their ability to reason over the fine-grained semantics of sound. In this paper, we present AudSemThinker, a model whose reasoning is structured around a framework of auditory semantics inspired by human cognition. To support this, we introduce AudSem, a novel dataset specifically curated for semantic descriptor reasoning in audio-language models. AudSem addresses the persistent challenge of data contamination in zero-shot evaluations by providing a carefully filtered collection of audio samples paired with captions generated through a robust multi-stage pipeline. Our experiments demonstrate that AudSemThinker outperforms state-of-the-art models across multiple training settings, highlighting its strength in semantic audio reasoning. Both AudSemThinker and the AudSem dataset are released publicly.

Sign Language Translation (SLT) aims to map sign language videos to spoken language text. A common approach relies on gloss annotations as an intermediate representation, decomposing SLT into two sub-tasks: video-to-gloss recognition and gloss-to-text translation. While effective, this paradigm depends on expert-annotated gloss labels, which are costly and rarely available in existing datasets, limiting its scalability. To address this challenge, we propose a gloss-free pseudo gloss generation framework that eliminates the need for human-annotated glosses while preserving the structured intermediate representation. Specifically, we prompt a Large Language Model (LLM) with a few example text-gloss pairs using in-context learning to produce draft sign glosses from spoken language text. To enhance the correspondence between LLM-generated pseudo glosses and the sign sequences in video, we correct the ordering in the pseudo glosses for better alignment via a weakly supervised learning process. This reordering facilitates the incorporation of auxiliary alignment objectives, and allows for the use of efficient supervision via a Connectionist Temporal Classification (CTC) loss. We train our SLT model—consisting of a vision encoder and a translator—through a three-stage pipeline, which progressively narrows the modality gap between sign language and spoken language. Despite its simplicity, our approach outperforms previous state-of-the-art gloss-free frameworks on two SLT benchmarks and achieves competitive results compared to gloss-based methods.

Text-to-SQL systems translate natural language (NL) questions into SQL queries, enabling non-technical users to interact with structured data. While large language models (LLMs) have shown promising results on the text-to-SQL task, they often produce semantically incorrect yet syntactically valid queries, with limited insight into their reliability. We propose SQLens, an end-to-end framework for fine-grained detection and correction of semantic errors in LLM-generated SQL. SQLens integrates error signals from both the underlying database and the LLM to identify potential semantic errors within SQL clauses. It further leverages these signals to guide query correction. Empirical results on two public benchmarks show that SQLens outperforms the best LLM-based self-evaluation method by 25.78% in F1 for error detection, and improves execution accuracy of out-of-the-box text-to-SQL systems by up to 20%.

We describe KVLink, an approach for efficient key-value (KV) cache reuse in large language models (LLMs). In many LLM applications, different inputs can share overlapping context, such as the same retrieved document appearing in multiple queries. However, the LLMs still need to encode the entire context for each query, leading to redundant computation. In this paper, we investigate a new strategy to eliminate such inefficiency, where the KV cache of each document is precomputed independently. During inference, the KV caches of retrieved documents are concatenated, allowing the model to reuse cached representations instead of recomputing them. To mitigate the performance degradation when using KV caches computed independently for each document, KVLink introduces two key techniques: adjusting positional embeddings of the KV cache at inference to match the global position after concatenation, and using trainable special tokens to restore self-attention across independently encoded documents. Experiments across 7 datasets demonstrate that KVLink improves question answering accuracy by an average of 4% over state-of-the-art methods. Furthermore, by leveraging precomputed KV caches, our approach reduces time-to-first-token by up to 96% compared to standard LLM inference, making it a scalable and efficient solution for context reuse. Additionally, KVLink can be combined with KV cache compression to further save cache loading and storage overhead while outperforming the baselines.

The rapid development of LLMs has raised concerns about their potential misuse, leading to various watermarking schemes that typically offer high detectability. However, existing watermarking techniques often face trade-off between watermark detectability and generated text quality. In this paper, we introduce Learning to Watermark (LTW), a novel selective watermarking framework that leverages multi-objective optimization to effectively balance these competing goals. LTW features a lightweight network that adaptively decides when to apply the watermark by analyzing sentence embeddings, token entropy, and current watermarking ratio. Training of the network involves two specifically constructed loss functions that guide the model toward Pareto-optimal solutions, thereby harmonizing watermark detectability and text quality. By integrating LTW with two baseline watermarking methods, our experimental evaluations demonstrate that LTW significantly enhances text quality without compromising detectability. Our selective watermarking approach offers a new perspective for designing watermarks for LLMs and a way to preserve high text quality for watermarks. The code is publicly available at: https://github.com/fattyray/learning-to-watermark

Large language models (LLMs) have recently shown strong potential in audio-visual speech recognition (AVSR), but their high computational demands and sensitivity to token granularity limit their practicality in resource-constrained settings. Token compression methods can reduce inference cost, but they require fixing a compression rate in advance and produce a single fixed-length output, offering no flexibility to balance information density and efficiency at inference time. Matryoshka representation learning (MRL) addresses this by enabling a single model to operate across multiple token granularities, allowing compression rates to be adjusted dynamically. However, current MRL-based methods treat each scale independently during training, limiting cross-scale generalization, robustness at high compression, and interpretability. To overcome these limitations, we propose MoME (Mixture of Matryoshka Experts), a novel framework that integrates sparse Mixture-of-Experts (MoE) into MRL-based LLMs for AVSR. MoME augments a frozen LLM with top-k routed and shared experts, allowing dynamic capacity allocation across scales and modalities. A shared router promotes consistent expert activation across granularities, enabling compressed sequences to benefit from representations learned at lower compression. Experiments on LRS2 and LRS3 demonstrate that MoME achieves state-of-the-art performance across AVSR, ASR, and VSR tasks, while requiring significantly fewer parameters and maintaining robustness under noise. MoME unifies the adaptability of MRL with the efficiency of MoE, offering a scalable and interpretable solution for resource-aware speech recognition.

Large language models (LLMs) have achieved remarkable performance across many generation tasks. Nevertheless, effectively aligning them with desired behaviors remains a significant challenge. Activation steering is an effective and cost-efficient approach that directly modifies the activations of LLMs during the inference stage, aligning their responses with the desired behaviors and avoiding the high cost of fine-tuning. Existing methods typically indiscriminately intervene to all generations or rely solely on the question to determine intervention, which limits the accurate assessment of the intervention strength. To this end, we propose the Flexible Activation Steering with Backtracking (FASB) framework, which dynamically determines both the necessity and strength of intervention by tracking the internal states of the LLMs during generation, considering both the question and the generated content. Since intervening after detecting a deviation from the desired behavior is often too late, we further propose the backtracking mechanism to correct the deviated tokens and steer the LLMs toward the desired behavior. Extensive experiments on the TruthfulQA dataset and six multiple-choice datasets demonstrate that our method outperforms baselines. Our code will be released at https://github.com/gjw185/FASB.

A common and effective strategy for humans to improve an unsatisfactory outcome in daily life is to find a cause of this outcome and correct the cause. In this paper, we investigate whether this human improvement strategy can be applied to improving reinforcement learning from human feedback (RLHF) for alignment of language models (LMs). In particular, it is observed in the literature that LMs tuned by RLHF can still output unsatisfactory responses. This paper proposes a method to improve the unsatisfactory responses by correcting their causes. Our method has two parts. The first part proposes a post-hoc explanation method to explain why an unsatisfactory response is generated to a prompt by identifying the training data that lead to this response. We formulate this problem as a constrained combinatorial optimization problem where the objective is to find a set of training data closest to this prompt-response pair in a feature representation space, and the constraint is that the prompt-response pair can be decomposed as a convex combination of this set of training data in the feature space. We propose an efficient iterative data selection algorithm to solve this problem. The second part proposes an unlearning method that improves unsatisfactory responses to some prompts by unlearning the training data that lead to these unsatisfactory responses and, meanwhile, does not significantly degrade satisfactory responses to other prompts. Experimental results demonstrate that our algorithm can improve RLHF.

The rapid advancement of Large Language Models (LLMs) has spurred significant progress in Large Speech-Language Models (LSLMs), enhancing their capabilities in both speech understanding and generation. While existing LSLMs often concentrate on augmenting speech generation or tackling a diverse array of short-speech tasks, the efficient processing of long-form speech remains a critical yet underexplored challenge. This gap is primarily attributed to the scarcity of long-speech training datasets and the high computational costs associated with long sequences. To address these limitations, we introduce FastLongSpeech, a novel framework designed to extend LSLM capabilities for efficient long-speech processing without necessitating dedicated long-speech training data. FastLongSpeech incorporates an iterative fusion strategy that can compress excessively long-speech sequences into manageable lengths. To adapt LSLMs for long-speech inputs, it introduces a dynamic compression training approach, which exposes the model to short-speech sequences at varying compression ratios, thereby transferring the capabilities of LSLMs to long-speech tasks. To assess the long-speech capabilities of LSLMs, we develop a long-speech understanding benchmark called LongSpeech-Eval. Experiments show that our method exhibits strong performance in both long-speech and short-speech tasks, while greatly improving inference efficiency.

As large language models (LLMs) increasingly underpin technological advancements, the privacy of their training data emerges as a critical concern. Differential Privacy (DP) serves as a rigorous mechanism to protect this data, yet its integration via Differentially Private Stochastic Gradient Descent (DP-SGD) introduces substantial challenges, primarily due to the complexities of per-sample gradient clipping. Current explicit methods, such as Opacus, necessitate extensive storage for per-sample gradients, significantly inflating memory requirements. Conversely, implicit methods like GhostClip reduce storage needs by recalculating gradients multiple times, which leads to inefficiencies due to redundant computations. This paper introduces FlashDP, an innovative cache-friendly per-layer DP-SGD that consolidates necessary operations into a single task, calculating gradients only once in a fused manner. This approach not only diminishes memory movement by up to 50\% but also cuts down redundant computations by 20\%, compared to previous methods. Consequently, FlashDP does not increase memory demands and achieves a 90\% throughput compared to the Non-DP method on a four-A100 system during the pre-training of the Llama-13B model, while maintaining parity with standard per-layer clipped DP-SGD in terms of accuracy. These advancements establish FlashDP as a pivotal development for efficient and privacy-preserving training of LLMs. FlashDP's code has been open-sourced in https://github.com/kaustpradalab/flashdp.

The ultimate goal of code agents is to solve complex tasks autonomously. Although large language models (LLMs) have made substantial progress in code generation, real-world tasks typically demand full-fledged code repositories rather than simple scripts. Building such repositories from scratch remains a major challenge. Fortunately, GitHub hosts a vast, evolving collection of open-source repositories, which developers frequently reuse as modular components for complex tasks. Yet, existing frameworks like OpenHands and SWE-Agent still struggle to effectively leverage these valuable resources. Relying solely on README files provides insufficient guidance, and deeper exploration reveals two core obstacles: overwhelming information and tangled dependencies of repositories, both constrained by the limited context windows of current LLMs. To tackle these issues, we propose RepoMaster, an autonomous agent framework designed to explore and reuse GitHub repositories for solving complex tasks. For efficient understanding, RepoMaster constructs function-call graphs, module-dependency graphs, and hierarchical code trees to identify essential components, providing only identified core elements to the LLMs rather than the entire repository. During autonomous execution, it progressively explores related components using our exploration tools and prunes information to optimize context usage. Evaluated on the adjusted MLE-bench, RepoMaster achieves a 110\% relative boost in valid submissions over the strongest baseline OpenHands. On our newly released GitTaskBench, RepoMaster lifts the task-pass rate from 40.7% to 62.9% while reducing token usage by 95%. Our code and demonstration materials are publicly available at https://github.com/QuantaAlpha/RepoMaster.

Instruction tuning is essential for Large Language Models (LLMs) to effectively follow user instructions. To improve training efficiency and reduce data redundancy, recent works use LLM-based scoring functions, e.g., Instruction-Following Difficulty (IFD), to select high–quality instruction-tuning data with scores above a threshold. While these data selection methods often lead to models that can match or even exceed the performance of models trained on the full datasets, we identify two key limitations: (i) they assess quality at the sample level, ignoring token-level informativeness; and (ii) they overlook the robustness of the scoring method, often selecting a sample due to superficial lexical features instead of its true quality. In this work, we propose Token-Selective HIeRarchical Data Selection for Instruction Tuning (T-SHIRT), a novel data selection framework that introduces a new scoring method to include only informative tokens in quality evaluation and also promote robust and reliable samples whose neighbors also show high quality with less local inconsistencies. We demonstrate that models instruction-tuned on a curated dataset (only 5% of the original size) using T-SHIRT can outperform those trained on the entire large-scale dataset by up to 5.48 points on average across eight benchmarks. Across various LLMs and training set scales, our method consistently surpasses existing state-of-the-art data selection techniques, while also remaining both cost-effective and highly efficient. For instance, by using GPT-2 for score computation, we are able to process a dataset of 52k samples in 40 minutes on a single GPU. Our code is available at https://github.com/Dynamite321/T-SHIRT.

While large reasoning models demonstrate strong performance on complex tasks, they lack the ability to adjust reasoning token usage based on task difficulty. This often leads to the "overthinking" problem—excessive and unnecessary reasoning—which, although potentially mitigated by human intervention to control the token budget, still fundamentally contradicts the goal of achieving fully autonomous AI. In this work, we propose Adaptive Reasoning Model (ARM), a reasoning model capable of adaptively selecting appropriate reasoning formats based on the task at hand. These formats include three efficient ones—Direct Answer, Short CoT, and Code—as well as a more elaborate format, Long CoT. To train ARM, we introduce Ada-GRPO, an adaptation of Group Relative Policy Optimization (GRPO), which addresses the format collapse issue in traditional GRPO. Ada-GRPO enables ARM to achieve high token efficiency, reducing tokens by an average of $\sim$30%, and up to $\sim$70%, while maintaining performance comparable to the model that relies solely on Long CoT. Furthermore, not only does it improve inference efficiency through reduced token generation, but it also brings a $\sim$2$\times$ speedup in training. In addition to the default Adaptive Mode, ARM supports two additional reasoning modes: 1) Instruction-Guided Mode, which allows users to explicitly specify the reasoning format via special tokens—ideal when the appropriate format is known for a batch of tasks. 2) Consensus-Guided Mode, which aggregates the outputs of the three efficient formats and resorts to Long CoT in case of disagreement, prioritizing performance with higher token usage. All the resources will be released.

The primate visual system is typically divided into two streams — the ventral stream, responsible for object recognition, and the dorsal stream, responsible for encoding spatial relations and motion. Recent studies have shown that convolutional neural networks (CNNs) pretrained on object recognition tasks are remarkably effective at predicting neuronal responses in the ventral stream, shedding light on the neural mechanisms underlying object recognition. However, similar models of the dorsal stream remain underdeveloped due to the lack of large scale datasets encompassing dorsal stream areas. To address this gap, we present STSBench, a dataset of large-scale, single neuron recordings from over 2,000 neurons in the superior temporal sulcus (STS), a nearly 50-fold increase over existing dorsal stream datasets, collected while Rhesus macaques viewed thousands of unique, natural videos. We show that our dataset can be used for benchmarking encoding models of dorsal stream neuronal responses and reconstructing visual input from neural activity.

Speech is a fundamental form of human communication, and speech perception constitutes the initial stage of language comprehension. Although brain-to-speech interface technologies have made significant progress in recent years, most existing studies focus on neural decoding during speech production. Such approaches heavily rely on articulatory motor regions, rendering them unsuitable for individuals with speech motor impairments, such as those with aphasia or locked-in syndrome. To address this limitation, we construct and release NeuroListen, the first publicly available stereo-electroencephalography (sEEG) dataset specifically designed for auditory reconstruction. It contains over 10 hours of neural–speech paired recordings from 5 clinical participants, covering a wide range of semantic categories. Building on this dataset, we propose HyperSpeech, a multi-band neural decoding framework that employs dynamic spatio-temporal hypergraph neural networks to capture high-order dependencies across frequency, spatial, and temporal dimensions. Experimental results demonstrate that HyperSpeech significantly outperforms existing methods across multiple objective speech quality metrics, and achieves superior performance in human subjective evaluations, validating its effectiveness and advancement. This study provides a dedicated dataset and modeling framework for auditory speech decoding, offering foundations for neural language processing and assistive communication systems.

Given the large scale of public functional Magnetic Resonance Imaging (fMRI), e.g., UK Biobank (UKB) and Human Connectome Projects (HCP), brain foundation models are emerging. Although the amount of samples under rich environmental variables is unprecedented, existing brain foundation models learn from fMRI derived from a narrow range of cognitive states stimulated by similar environments, causing the limited robustness demonstrated in various applications and datasets acquired with different pipelines and limited sample size. By capitalizing on the variety of cognitive status as subjects performing explicit tasks, we present the mixture of brain experts, namely BrainMoE, pre-training on tasking fMRI with rich behavioral tasks in addition to resting fMRI for a robust brain foundation model. Brain experts are designed to produce embeddings for different behavioral tasks related to cognition. Afterward, these cognition embeddings are mixed by a cognition adapter via cross-attention so that BrainMoE can handle orthogonal embeddings and be robust on those boutique downstream datasets. We have pre-trained two existing self-regressive architectures and one new supervised architecture as brain experts on 68,251 fMRI scans among UKB and HCP, containing 12 different cognitive states. Then, BrainMoE is evaluated on a variety of applications, including sex, age prediction, human behavior recognition, disease early diagnosis of Autism, Parkinson's disease, Alzheimer's disease, and Schizophrenia, and fMRI-EEG multimodal applications, where promising results in eight datasets from three different pipelines indicate great potential to facilitate current neuroimaging applications in clinical routines.

Speech neuroprostheses aim to restore communication for people with severe paralysis by decoding speech directly from neural activity. To accelerate algorithmic progress, a recent benchmark released intracranial recordings from a paralyzed participant attempting to speak, along with a baseline decoding algorithm. Prior work on the benchmark showed impressive accuracy gains. However, these gains increased computational costs and were not demonstrated in a real-time decoding setting. Here, we make three contributions that pave the way towards accurate, efficient, and real-time neural speech decoding. First, we incorporate large amounts of time-masking during training. On average, over $50\%$ of each trial is masked. Second, we replace the gated recurrent unit (GRU) architecture used in the baseline algorithm with a compact Transformer. The Transformer architecture uses $83\%$ fewer parameters, cuts peak GPU memory usage by $52\%$ relative, and is significantly faster to calibrate relative to the GRU. Third, we design a lightweight variant of an existing test-time adaptation method developed for decoding handwriting from neural activity. Our variant adapts the model using multiple time-masked augmentations of a single trial and requires only one gradient step per trial. Together, these contributions reduce word error rate by $20\%$ and effectively mitigate performance degradations across held-out days in a real-time decoding setting while substantially lowering computational costs.

Biological sensorimotor systems process information through spatially organized, functionally specialized modules. A canonical example is the rodent barrel cortex, in which each vibrissa (whisker) projects to a dedicated cortical column, forming a precise somatotopic map. This anatomical organization stands in stark contrast to the architectures of most artificial neural networks, which are typically monolithic or rely on globally routed mixture-of-experts (MoE) mechanisms. In this work, we introduce a brain-inspired modular architecture that treats the barrel cortex as a biologically constrained instantiation of an expert system. Each module (or “expert”) corresponds to a cortical column composed of multiple neuron subtypes spanning vertical cortical layers. Sensory signals are routed exclusively to their corresponding columns, with inter-column communication restricted to local neighbors via a sparse gating mechanism. Despite these anatomical constraints, our model achieves competitive, state-of-the-art performance on challenging 3D tactile object classification benchmarks. Columnar parameter sharing provides inherent regularization, enabling 97\% parameter reduction with improved training stability. Notably, constrained localist routing suppresses inter-module activity correlations, mirroring the barrel cortex's lateral inhibition for sensory differentiation, while suggesting MoE's potential to reduce expert redundancy through collaborative constraints. These results demonstrate how cortical principles of localist-expert routing and topographic organization can be translated into machine learning architectures, providing a step toward next-generation expert systems that bridge neuroscience and artificial intelligence. Code is available at https://github.com/fun0515/MultiBarrelModel.

Recent studies suggest that the representations learned by large language models (LLMs) are partially aligned to those of the human brain. However, whether this representational alignment arises from a similar sequence of computations remains elusive. In this study, we explore this question by examining temporally-resolved brain signals of participants listening to 10 hours of an audiobook. We study these neural dynamics jointly with a benchmark encompassing 17 LLMs varying in size and architecture type. Our analyses reveal that LLMs and the brain generate representations in a similar order: specifically, activations in the initial layers of LLMs tend to best align with early brain responses, while the deeper layers of LLMs tend to best align with later brain responses. This brain-LLM alignment is consistent across transformers and recurrent architectures. However, its emergence depends on both model size and context length. Overall, the alignment between LLMs and the brain provides novel elements supporting a partial convergence between biological and artificial neural networks.

Pretrained language models are remarkably effective in aligning with human brain responses elicited by natural language stimuli, positioning them as promising model organisms for studying language processing in the brain. However, existing approaches for both estimating and improving this brain alignment are participant-dependent and highly affected by the amount of data available per participant, hindering both generalization to new participants and population-level analyses. In this work, we address these limitations by introducing a scalable, generalizable brain-tuning method, in which we fine-tune pretrained speech language models to jointly predict fMRI responses from multiple participants. We demonstrate that the resulting brain-tuned models exhibit strong individual brain alignment while generalizing across participants. Specifically, our method leads to 1) a 5-fold decrease in the amount of fMRI data needed to predict brain data from new participants, 2) up to a 50\% increase in the overall brain alignment, and 3) strong generalization to new unseen datasets. Furthermore, this multi-participant brain-tuning additionally improves downstream performance on semantic tasks, suggesting that training using brain data from multiple participants leads to more generalizable semantic representations. Taken together, these findings demonstrate a bidirectional benefit between neuroscience and AI, helping bridge the gap between the two fields. We make our code and models publicly available at https://github.com/bridge-ai-neuro/multi-brain-tuning.

Spiking Neural Networks (SNNs) are distinguished from Artificial Neural Networks (ANNs) for their complex neuronal dynamics and sparse binary activations (spikes) inspired by the biological neural system. Traditional neuron models use iterative step-by-step dynamics, resulting in serial computation and slow training speed of SNNs. Recently, parallelizable spiking neuron models have been proposed to fully utilize the massive parallel computing ability of graphics processing units to accelerate the training of SNNs. However, existing parallelizable spiking neuron models involve dense floating operations and can only achieve high long-term dependencies learning ability with a large order at the cost of huge computational and memory costs. To solve the dilemma of performance and costs, we propose the mul-free channel-wise Parallel Spiking Neuron, which is hardware-friendly and suitable for SNNs’ resource-restricted application scenarios. The proposed neuron imports the channel-wise convolution to enhance the learning ability, induces the sawtooth dilations to reduce the neuron order, and employs the bit-shift operation to avoid multiplications. The algorithm for the design and implementation of acceleration methods is discussed extensively. Our methods are validated in neuromorphic Spiking Heidelberg Digits voices, sequential CIFAR images, and neuromorphic DVS-Lip vision datasets, achieving superior performance over SOTA spiking neurons. Training speed results demonstrate the effectiveness of our acceleration methods, providing a practical reference for future research. Our code is available at Github.

Decoding visual signals holds an appealing potential to unravel the complexities of cognition and perception. While recent reconstruction tasks leverage powerful generative models to produce high-fidelity images from neural recordings, they often pay limited attention to the underlying neural representations and rely heavily on pretrained priors. As a result, they provide little insight into how individual voxels encode and differentiate semantic content or how these representations vary across subjects. To mitigate this gap, we present an $i$nsightful **M**ulti-subject **I**nvariant **N**eural **D**ecoding ($i$MIND) model, which employs a novel dual-decoding framework--both biometric and semantic decoding--to offer neural interpretability in a data-driven manner and deepen our understanding of brain-based visual functionalities. Our $i$MIND model operates through three core steps: establishing a shared neural representation space across subjects using a ViT-based masked autoencoder, disentangling neural features into complementary subject-specific and object-specific components, and performing dual decoding to support both biometric and semantic classification tasks. Experimental results demonstrate that $i$MIND achieves state-of-the-art decoding performance with minimal scalability limitations. Furthermore, $i$MIND empirically generates voxel-object activation fingerprints that reveal object-specific neural patterns and enable investigation of subject-specific variations in attention to identical stimuli. These findings provide a foundation for more interpretable and generalizable subject-invariant neural decoding, advancing our understanding of the voxel semantic selectivity as well as the neural vision processing dynamics.

The rapid growth of publicly available data has fueled deep learning advancements but also raises concerns about unauthorized data usage. Unlearnable Examples (UEs) have emerged as a data protection strategy that introduces imperceptible perturbations to prevent unauthorized learning. However, most existing UE methods produce perturbations strongly tied to specific training sets, leading to a significant drop in unlearnability when applied to unseen data or tasks. In this paper, we argue that for broad applicability, UEs should maintain their effectiveness across diverse application scenarios. To this end, we conduct the first comprehensive study on the transferability of UEs across diverse and practical yet demanding settings. Specifically, we identify key scenarios that pose significant challenges for existing UE methods, including varying styles, out-of-distribution classes, resolutions, and architectures. Moreover, we propose $\textbf{Versatile Transferable Generator}$ (VTG), a transferable generator designed to safeguard data across various conditions. Specifically, VTG integrates Adversarial Domain Augmentation (ADA) into the generator’s training process to synthesize out-of-distribution samples, thereby improving its generalizability to unseen scenarios. Furthermore, we propose a Perturbation-Label Coupling (PLC) mechanism that leverages contrastive learning to directly align perturbations with class labels. This approach reduces the generator’s reliance on data semantics, allowing VTG to produce unlearnable perturbations in a distribution-agnostic manner. Extensive experiments demonstrate the effectiveness and broad applicability of our approach. Code is available at https://github.com/zhli-cs/VTG.

Does vision-and-language (VL) training change the linguistic representations of language models in meaningful ways? In terms of downstream task performance on text-only tasks, most results in the literature have shown marginal differences. In this work, we start from the hypothesis that the domain in which VL training could have a significant effect is lexical-conceptual knowledge, in particular its taxonomic organization. Through comparing minimal pairs of text-only LMs and their VL-trained counterparts, we first show that the VL models often outperform their text-only counterparts on a text-only question-answering task that requires taxonomic understanding of concepts mentioned in the questions. Using an array of targeted behavioral and representational analyses, we show that the LMs and VLMs do not differ significantly in terms of their taxonomic knowledge itself, but they differ in how they represent questions that contain concepts in a taxonomic relation vs. a non-taxonomic relation. This implies that the taxonomic knowledge itself does not change substantially through additional VL training, but VL training does improve the deployment of this knowledge in the context of a specific task, even when the presentation of the task is purely linguistic.

Intracranial recordings have opened a unique opportunity to simultaneously measure activity across multiregional networks in the human brain. Recent works have focused on developing transformer-based neurofoundation models of such recordings that can generalize across subjects and datasets. However, these recordings exhibit highly complex spatiotemporal interactions across diverse spatial scales, from the single-channel scale to the scale of brain regions. As such, there remain critical open questions regarding how best to encode spatial information and how to design self-supervision tasks that enable the learning of brain network patterns and enhance downstream decoding performance using such high-dimensional, multiregional recordings. To allow for exploring these questions, we propose a new spatiotemporal transformer model of multiregional neural activity and a corresponding self-supervised masked latent reconstruction task, designed to enable flexibility in the spatial scale used for token encoding and masking. Applying this model on publicly available multiregional intracranial electrophysiology (iEEG) data, we demonstrate that adjusting the spatial scale for both token encoding and masked reconstruction significantly impacts downstream decoding. Further, we find that spatial encoding at larger scales than channel-level encoding, which is commonly used in existing iEEG transformer models, improves downstream decoding performance. Finally, we demonstrate that our method allows for region-level token encoding while also maintaining accurate channel-level neural reconstruction. Taken together, our modeling framework enables exploration of the spatial scales used for token encoding and masking, reveals their importance towards self-supervised pretraining of neurofoundation models of multiregional human brain activity, and enhances downstream decoding performance.

Brain-inspired spiking neural networks (SNNs) provide energy-efficient computation through event-driven processing. However, the shared weights across multiple timesteps lead to serious temporal feature redundancy, limiting both efficiency and performance. This issue is further aggravated when processing static images due to the duplicated input. To mitigate this problem, we propose a parameter-free and plug-and-play module named Mutual Information-based Temporal Redundancy Quantification and Reduction (MI-TRQR), constructing energy-efficient SNNs. Specifically, Mutual Information (MI) is properly introduced to quantify redundancy between discrete spike features at different timesteps on two spatial scales: pixel (local) and the entire spatial features (global). Based on the multi-scale redundancy quantification, we apply a probabilistic masking strategy to remove redundant spikes. The final representation is subsequently recalibrated to account for the spike removal. Extensive experimental results demonstrate that our MI-TRQR achieves sparser spiking firing, higher energy efficiency, and better performance concurrently with different SNN architectures in tasks of neuromorphic data classification, static data classification, and time-series forecasting. Notably, MI-TRQR increases accuracy by \textbf{1.7\%} on CIFAR10-DVS with 4 timesteps while reducing energy cost by \textbf{37.5\%}. Our codes are available at https://github.com/dfxue/MI-TRQR.

Intracortical Brain-Computer Interfaces (iBCI) decode behavior from neural population activity to restore motor functions and communication abilities in individuals with motor impairments. A central challenge for long-term iBCI deployment is the nonstationarity of neural recordings, where the composition and tuning profiles of the recorded populations are unstable across recording sessions. Existing approaches attempt to address this issue by explicit alignment techniques; however, they rely on fixed neural identities and require test-time labels or parameter updates, limiting their generalization across sessions and imposing additional computational burden during deployment. In this work, we address the problem of cross-session nonstationarity in long-term iBCI systems and introduce SPINT - a Spatial Permutation-Invariant Neural Transformer framework for behavioral decoding that operates directly on unordered sets of neural units. Central to our approach is a novel context-dependent positional embedding scheme that dynamically infers unit-specific identities, enabling flexible generalization across recording sessions. SPINT supports inference on variable-size populations and allows few-shot, gradient-free adaptation using a small amount of unlabeled data from the test session. We evaluate SPINT on three multi-session datasets from the FALCON Benchmark, covering continuous motor decoding tasks in human and non-human primates. SPINT demonstrates robust cross-session generalization, outperforming existing zero-shot and few-shot unsupervised baselines while eliminating the need for test-time alignment and fine-tuning. Our work contributes an initial step toward a robust and scalable neural decoding framework for long-term iBCI applications.

Modern neural recording techniques such as two-photon imaging or Neuropixel probes allow to acquire vast time-series datasets with responses of hundreds or thousands of neurons. Contrastive learning is a powerful self-supervised framework for learning representations of complex datasets. Existing applications for neural time series rely on generic data augmentations and do not exploit the multi-trial data structure inherent in many neural datasets. Here we present TRACE, a new contrastive learning framework that averages across different subsets of trials to generate positive pairs. TRACE allows to directly learn a two-dimensional embedding, combining ideas from contrastive learning and neighbor embeddings. We show that TRACE outperforms other methods, resolving fine response differences in simulated data. Further, using in vivo recordings, we show that the representations learned by TRACE capture both biologically relevant continuous variation, cell-type-related cluster structure, and can assist data quality control.

The evolution of the human brain has led to the development of complex synaptic plasticity, enabling dynamic adaptation to a constantly evolving world. This progress inspires our exploration into a new paradigm for Spiking Neural Networks (SNNs): a Plasticity-Driven Learning Framework (PDLF). This paradigm diverges from traditional neural network models that primarily focus on direct training of synaptic weights, leading to static connections that limit adaptability in dynamic environments. Instead, our approach delves into the heart of synaptic behavior, prioritizing the learning of plasticity rules themselves. This shift in focus from weight adjustment to mastering the intricacies of synaptic change offers a more flexible and dynamic pathway for neural networks to evolve and adapt. Our PDLF does not merely adapt existing concepts of functional and Presynaptic-Dependent Plasticity but redefines them, aligning closely with the dynamic and adaptive nature of biological learning. This reorientation enhances key cognitive abilities in artificial intelligence systems, such as working memory and multitasking capabilities, and demonstrates superior adaptability in complex, real-world scenarios. Moreover, our framework sheds light on the intricate relationships between various forms of plasticity and cognitive functions, thereby contributing to a deeper understanding of the brain's learning mechanisms. Integrating this groundbreaking plasticity-centric approach in SNNs marks a significant advancement in the fusion of neuroscience and artificial intelligence. It paves the way for developing AI systems that not only learn but also adapt in an ever-changing world, much like the human brain.

Autonomy is a hallmark of animal intelligence, enabling adaptive and intelligent behavior in complex environments without relying on external reward or task structure. Existing reinforcement learning approaches to exploration in reward-free environments, including a class of methods known as model-based intrinsic motivation, exhibit inconsistent exploration patterns and do not converge to an exploratory policy, thus failing to capture robust autonomous behaviors observed in animals. Moreover, systems neuroscience has largely overlooked the neural basis of autonomy, focusing instead on experimental paradigms where animals are motivated by external reward rather than engaging in ethological, naturalistic and task-independent behavior. To bridge these gaps, we introduce a novel model-based intrinsic drive explicitly designed after the principles of autonomous exploration in animals. Our method (3M-Progress) achieves animal-like exploration by tracking divergence between an online world model and a fixed prior learned from an ecological niche. To the best of our knowledge, we introduce the first autonomous embodied agent that predicts brain data entirely from self-supervised optimization of an intrinsic goal—without any behavioral or neural training data—demonstrating that 3M-Progress agents capture the explainable variance in behavioral patterns and whole-brain neural-glial dynamics recorded from autonomously behaving larval zebrafish, thereby providing the first goal-driven, population-level model of neural-glial computation. Our findings establish a computational framework connecting model-based intrinsic motivation to naturalistic behavior, providing a foundation for building artificial agents with animal-like autonomy.

Training data attribution (TDA) is concerned with understanding model behavior in terms of the training data. This paper draws attention to the common setting where one has access only to the final trained model, and not the training algorithm or intermediate information from training. We reframe the problem in this "final-model-only" setting as one of measuring sensitivity of the model to training instances. To operationalize this reframing, we propose further training, with appropriate adjustment and averaging, as a gold standard method to measure sensitivity. We then unify existing gradient-based methods for TDA by showing that they all approximate the further training gold standard in different ways. We investigate empirically the quality of these gradient-based approximations to further training, for tabular, image, and text datasets and models. We find that the approximation quality of first-order methods is sometimes high but decays with the amount of further training. In contrast, the approximations given by influence function methods are more stable but surprisingly lower in quality.

Inequality proving, crucial across diverse scientific and mathematical fields, tests advanced reasoning skills such as discovering tight bounds and strategic theorem application. This makes it a distinct, demanding frontier for large language models (LLMs), offering insights beyond general mathematical problem-solving. Progress in this area is hampered by existing datasets that are often scarce, synthetic, or rigidly formal. We address this by proposing an informal yet verifiable task formulation, recasting inequality proving into two automatically checkable subtasks: bound estimation and relation prediction. Building on this, we release IneqMath, an expert-curated dataset of Olympiad-level inequalities, including a test set and training corpus enriched with step-wise solutions and theorem annotations. We also develop a novel LLM-as-judge evaluation suite, combining a final-answer judge with four specialized step-wise judges designed to detect common reasoning flaws. A systematic evaluation of 29 leading LLMs on IneqMath reveals a surprising reality: even top models like o1 achieve less than 10% overall accuracy under step-wise scrutiny; this is a drop of up to 65.5% from their accuracy considering only final answer equivalence. This discrepancy exposes fragile deductive chains and a critical gap for current LLMs between merely finding an answer and constructing a rigorous proof. Scaling model size and increasing test-time computation yield limited gains in overall proof correctness. Instead, our findings highlight promising research directions such as theorem-guided reasoning and self-refinement.

Coreset selection methods have shown promise in reducing the training data size while maintaining model performance for data-efficient machine learning. However, many large real-world datasets suffer from unknown spurious correlations and hidden biases. Therefore, it is crucial to understand how such biases would affect downstream tasks via the selected coresets. In this work, we conduct the first comprehensive analysis of the implications of data selection on the bias levels of the selected coresets and the robustness of downstream models trained on them. We use an extensive experimental setting spanning ten different spurious correlations benchmarks, five score metrics to characterize sample importance/ difficulty, and five data selection policies across a broad range of coreset sizes to identify important patterns and derive insights. Thereby, we unravel a series of nontrivial nuances in well-known interactions between sample difficulty and bias alignment, as well as dataset bias and resultant model robustness. For example, we show that embedding-based sample characterizations run a comparatively lower risk of inadvertently exacerbating bias when used for selecting coresets compared to characterizations based on learning dynamics. Our analysis also reveals that lower bias levels achieved by coresets of difficult samples do not reliably guarantee downstream robustness. Most importantly, we show that special considerations need to be made when the coreset size is very small, since there is a unique risk of highly prototypical coresets reaching high average performance while obscuring their low group-robustness.

We perform a thorough analysis of the formal and informal statements in the miniF2F benchmark from the perspective of an AI system that is tasked to participate in a math Olympiad consisting of the problems in miniF2F. In such setting, the model has to read and comprehend the problems in natural language, formalize them in Lean language, then proceed with proving the problems, and it will get credit for each problem if the formal proof corresponds to the original informal statement presented to the model. Our evaluation results reveal that the best accuracy of such pipeline can be about 36% using the SoTA models in the literature, considerably lower than the individual SoTA accuracies, 97% and 69% reported in the autoformalization and theorem proving literature. Analyzing the failure modes, we trace back a considerable portion of this drop to discrepancies between the formal and informal statements for more than half of the problems in miniF2F. We proceed with correcting all the errors, discrepancies and simplifications in formal and informal statements, and present the miniF2F-v2 with fully verified formal and informal statements and proofs. Evaluating the full theorem proving pipeline on miniF2F-v2 leads to the best accuracy of 70%, a significant improvement from the 40% on the original miniF2F, yet indicating considerable misalignment between the autoformalization models and theorem provers. Our deep analysis suggests that a higher quality benchmark can help the community better evaluate progress in the field of formal reasoning and also better diagnose the failure and success modes of autoformalization and theorem proving models. Our dataset is available at https://github.com/roozbeh-yz/miniF2F_v2.

Autoformalization, the automatic translation of mathematical content from natural language into machine-verifiable formal languages, has seen significant progress driven by advances in large language models (LLMs). Nonetheless, a primary barrier to further improvements is the limited availability of parallel corpora that map informal mathematical text to its formal counterpart. To address this limitation, we propose ATLAS (Autoformalizing Theorems through Lifting, Augmentation, and Synthesis of Data), a novel data generation framework designed to produce large-scale, high-quality parallel corpora of theorem statements. Distinct from prior approaches, ATLAS begins with a concept repository, accelerates the improvement of the student model through expert iteration combined with knowledge distillation, and introduces two novel augmentation strategies that exploit the structural characteristics of formal languages. Running the proposed ATLAS framework for 10 iterations, we construct an undergraduate-level dataset of 117k theorem statements and develop the ATLAS Translator by fine-tuning Llama3.1-8B-Instruct with LoRA. This model establishes a new state of the art, demonstrating statistically significant improvements over both the Herald Translator and the Kimina-Autoformalizer across all benchmarks (p<0.05, two-sided t-test). Furthermore, we demonstrate that the full-parameter fine-tuning of a stronger base model on the ATLAS dataset leads to superior performance. The datasets, model, and code are available at https://github.com/XiaoyangLiu-sjtu/ATLAS.

Preference learning has become a common approach in various recent methods for aligning large language models with human values. These methods optimize the preference margin between chosen and rejected responses, subject to certain constraints for avoiding over-optimization. In this paper, we report surprising empirical findings that simple ReLU activation can learn meaningful alignments even using \emph{none} of the following: (i) sigmoid-based gradient constraints, (ii) explicit regularization terms. Our experiments show that over-optimization does exist, but a threshold parameter $\gamma$ plays an essential role in preventing it by dynamically filtering training examples. We further provide theoretical analysis demonstrating that ReLU-based Preference Optimization (RePO) corresponds to the convex envelope of the 0-1 loss, establishing its fundamental soundness. Our ``RePO'' method achieves competitive or superior results compared to established preference optimization approaches. We hope this simple baseline will motivate researchers to rethink the fundamental mechanisms behind preference optimization for language model alignment.

Diffusion-based generative models are emerging as powerful tools for long-horizon planning in reinforcement learning (RL), particularly with offline datasets. However, their performance is fundamentally limited by the quality and diversity of training data. This often restricts their generalization to tasks outside their training distribution or longer planning horizons. To overcome this challenge, we propose State-Covering Trajectory Stitching (SCoTS), a novel reward-free trajectory augmentation method that incrementally stitches together short trajectory segments, systematically generating diverse and extended trajectories. SCoTS first learns a temporal distance-preserving latent representation that captures the underlying temporal structure of the environment, then iteratively stitches trajectory segments guided by directional exploration and novelty to effectively cover and expand this latent space. We demonstrate that SCoTS significantly improves the performance and generalization capabilities of diffusion planners on offline goal-conditioned benchmarks requiring stitching and long-horizon reasoning. Furthermore, augmented trajectories generated by SCoTS significantly improve the performance of widely used offline goal-conditioned RL algorithms across diverse environments.

Continual offline reinforcement learning (CORL) has shown impressive ability in diffusion-based continual learning systems by modeling the joint distributions of trajectories. However, most research only focuses on limited continual task settings where the tasks have the same observation and action space, which deviates from the realistic demands of training agents in various environments. In view of this, we propose Vector-Quantized Continual Diffuser, named VQ-CD, to break the barrier of different spaces between various tasks. Specifically, our method contains two complementary sections, where the quantization spaces alignment provides a unified basis for the selective weights activation. In the quantized spaces alignment, we leverage vector quantization to align the different state and action spaces of various tasks, facilitating continual training in the same space. Then, we propose to leverage a unified diffusion model attached by the inverse dynamic model to master all tasks by selectively activating different weights according to the task-related sparse masks. Finally, we conduct extensive experiments on 15 continual learning (CL) tasks, including conventional CL task settings (identical state and action spaces) and general CL task settings (various state and action spaces). Compared with 17 baselines, our method reaches the SOTA performance.

We study the problem of Offline Safe Reinforcement Learning (OSRL), where the goal is to learn a reward-maximizing policy from fixed data under a cumulative cost constraint. We propose a novel OSRL approach that frames the problem as a minimax objective and solves it by combining offline RL with online optimization algorithms. We prove the approximate optimality of this approach when integrated with an approximate offline RL oracle and no-regret online optimization. We also present a practical approximation that can be combined with any offline RL algorithm, eliminating the need for offline policy evaluation. Empirical results on the DSRL benchmark demonstrate that our method reliably enforces safety constraints under stringent cost budgets, while achieving high rewards. The code is available at https://github.com/yassineCh/O3SRL.

Designing neural networks within a Hamiltonian framework offers a principled way to ensure that conservation laws are respected in physical systems. While promising, these capabilities have been largely limited to discrete, analytically solvable systems. In contrast, many physical phenomena are governed by PDEs, which govern infinite-dimensional fields through Hamiltonian functionals and their functional derivatives. Building on prior work, we represent the Hamiltonian functional as a kernel integral parameterized by a neural field, enabling learnable function-to-scalar mappings and the use of automatic differentiation to calculate functional derivatives. This allows for an extension of Hamiltonian mechanics to neural PDE solvers by predicting a functional and learning in the gradient domain. We show that the resulting Hamiltonian Neural Solver (HNS) can be an effective surrogate model through improved stability and conserving energy-like quantities across 1D and 2D PDEs. This ability to respect conservation laws also allows HNS models to better generalize to longer time horizons or unseen initial conditions.

Partial differential equations (PDEs) form the mathematical foundation for modeling physical systems in science and engineering, where numerical solutions demand rigorous accuracy-efficiency tradeoffs. Mesh movement techniques address this challenge by dynamically relocating mesh nodes to rapidly-varying regions, enhancing both simulation accuracy and computational efficiency. However, traditional approaches suffer from high computational complexity and geometric inflexibility, limiting their applicability, and existing supervised learning-based approaches face challenges in zero-shot generalization across diverse PDEs and mesh topologies. In this paper, we present an $\textbf{U}$nsupervised and $\textbf{G}$eneralizable $\textbf{M}$esh $\textbf{M}$ovement $\textbf{N}$etwork (UGM2N). We first introduce unsupervised mesh adaptation through localized geometric feature learning, eliminating the dependency on pre-adapted meshes. We then develop a physics-constrained loss function, M-Uniform loss, that enforces mesh equidistribution at the nodal level. Experimental results demonstrate that the proposed network exhibits equation-agnostic generalization and geometric independence in efficient mesh adaptation. It demonstrates consistent superiority over existing methods, including robust performance across diverse PDEs and mesh geometries, scalability to multi-scale resolutions and guaranteed error reduction without mesh tangling.

Imaging systems have traditionally been designed to mimic the human eye and produce visually interpretable measurements. Modern imaging systems, however, process raw measurements computationally before or instead of human viewing. As a result, the information content of raw measurements matters more than their visual interpretability. Despite the importance of measurement information content, current approaches for evaluating imaging system performance do not quantify it: they instead either use alternative metrics that assess specific aspects of measurement quality or assess measurements indirectly with performance on secondary tasks. We developed the theoretical foundations and a practical method to directly quantify mutual information between noisy measurements and unknown objects. By fitting probabilistic models to measurements and their noise characteristics, our method estimates information by upper bounding its true value. By applying gradient-based optimization to these estimates, we also developed a technique for designing imaging systems called Information-Driven Encoder Analysis Learning (IDEAL). Our information estimates accurately captured system performance differences across four imaging domains (color photography, radio astronomy, lensless imaging, and microscopy). Systems designed with IDEAL matched the performance of those designed with end-to-end optimization, the prevailing approach that jointly optimizes hardware and image processing algorithms. These results establish mutual information as a universal performance metric for imaging systems that enables both computationally efficient design optimization and evaluation in real-world conditions. A video summary of this work can be found at: https://waller-lab.github.io/EncodingInformationWebsite/

The very challenging task of learning solution operators of PDEs on arbitrary domains accurately and efficiently is of vital importance to engineering and industrial simulations. Despite the existence of many operator learning algorithms to approximate such PDEs, we find that accurate models are not necessarily computationally efficient and vice versa. We address this issue by proposing a geometry aware operator transformer (GAOT) for learning PDEs on arbitrary domains. GAOT combines novel multiscale attentional graph neural operator encoders and decoders, together with geometry embeddings and (vision) transformer processors to accurately map information about the domain and the inputs into a robust approximation of the PDE solution. Multiple innovations in the implementation of GAOT also ensure computational efficiency and scalability. We demonstrate this significant gain in both accuracy and efficiency of GAOT over several baselines on a large number of learning tasks from a diverse set of PDEs, including achieving state of the art performance on three large scale three-dimensional industrial CFD datasets. Our project page for accessing the source code is available at https://camlab-ethz.github.io/GAOT.

Equivariant network architectures are a well-established tool for predicting invariant or equivariant quantities. However, almost all learning problems considered in this context feature a global symmetry, i.e. each point of the underlying space is transformed with the same group element, as opposed to a local gauge symmetry, where each point is transformed with a different group element, exponentially enlarging the size of the symmetry group. We use gauge equivariant networks to predict topological invariants (Chern numbers) of multiband topological insulators for the first time. The gauge symmetry of the network guarantees that the predicted quantity is a topological invariant. A major technical challenge is that the relevant gauge equivariant networks are plagued by instabilities in their training, severely limiting their usefulness. In particular, for larger gauge groups the instabilities make training impossible. We resolve this problem by introducing a novel gauge equivariant normalization layer which stabilizes the training. Furthermore, we prove a universal approximation theorem for our model. We train on samples with trivial Chern number only but show that our model generalizes to samples with non-trivial Chern number and provide various ablations of our setup.

With the development of biotechnology, RNA therapies have shown great potential. However, different from proteins, the sequences corresponding to a single RNA three-dimensional structure are more abundant. Most of the existing RNA design methods merely take into account the secondary structure of RNA, or are only capable of generating a limited number of candidate sequences. To address these limitations, we propose a geometric-algebra-enhanced $\textbf{B}$ayesian $\textbf{F}$low $\textbf{N}$etwork for the inverse design of $\textbf{R}$NA, called $\textbf{RBFN}$. RBFN uses a Bayesian Flow Network to model the distribution of nucleotide sequences in RNA, enabling the generation of more reasonable RNA sequences. Meanwhile, considering the more flexible characteristics of RNA conformations, we utilize geometric algebra to enhance the modeling ability of the RNA three-dimensional structure, facilitating a better understanding of RNA structural properties. In addition, due to the scarcity of RNA structures and the limitation that there are only four types of nucleic acids, we propose a new time-step distribution sampling to address the scarcity of RNA structure data and the relatively small number of nucleic acid types. Evaluation on the single-state fixed-backbone re-design benchmark and multi-state fixed-backbone benchmark indicates that RBFN can outperform existing RNA design methods in various RNA design tasks, enabling effective RNA sequence design.

Data assimilation (DA) integrates observations with a dynamical model to estimate states of PDE-governed systems. Model-driven methods (e.g., Kalman Filter, Particle Filter) presuppose full knowledge of the true dynamics, which is not always satisfied in practice, while purely data-driven solvers learn a deterministic mapping between observations and states and therefore miss the intrinsic stochasticity of real processes. Recently, score-based diffusion models have shown promise for DA by learning a global diffusion prior to represent stochastic dynamics. However, their one-shot generation lacks stepwise physical consistency and struggles with complex stochastic processes. To address these issues, we propose FlowDAS, a generative DA framework that employs stochastic interpolants to learn state transition dynamics through step-by-step stochastic updates. By incorporating observations into each transition, FlowDAS can produce stable, measurement-consistent forecasts. Experiments on Lorenz-63, Navier–Stokes super-resolution/sparse-observation scenarios, and large-scale weather forecasting—where dynamics are partly or wholly unknown—show that FlowDAS surpasses model-driven methods, neural operators, and score-based baselines in accuracy and physical plausibility. Our implementation is available at https://github.com/umjiayx/FlowDAS.

Flow‐field reconstruction from sparse sensor measurements remains a central challenge in modern fluid dynamics, as the need for high‐fidelity data often conflicts with practical limits on sensor deployment. Existing deep learning–based methods have demonstrated promising results, but they typically depend on simplifying assumptions such as two‐dimensional domains, predefined governing equations, synthetic datasets derived from idealized flow physics, and unconstrained sensor placement. In this work, we address these limitations by studying flow reconstruction under realistic conditions and introducing a \emph{directional transport‐aware Graph Neural Network (GNN)} that explicitly encodes both flow directionality and information transport. We further show that conventional sensor placement strategies frequently yield suboptimal configurations. To overcome this, we propose a novel \emph{Two‐Step Constrained PPO} procedure for Proximal Policy Optimization (PPO), which jointly optimizes sensor layouts by incorporating flow variability and accounts for reconstruction model's performance disparity with respect to sensor placement. We conduct comprehensive experiments under realistic assumptions to benchmark the performance of our reconstruction model and sensor placement policy. Together, they achieve significant improvements over existing methods.

Evaluating the scientific discovery capabilities of large language model based agents, particularly how they cope with varying environmental complexity and utilize prior knowledge, requires specialized benchmarks currently lacking in the landscape. To address this gap, we introduce PhysGym, a novel benchmark suite and simulation platform for rigorously assessing LLM-based scientific reasoning in interactive physics environments. PhysGym's primary contribution lies in its sophisticated control over the level of prior knowledge provided to the agent. This allows researchers to dissect agent performance along axes including the complexity of the problem and the prior knowledge levels. The benchmark comprises a suite of interactive simulations, where agents must actively probe environments, gather data sequentially under constraints and formulate hypotheses about underlying physical laws. PhysGym provides standardized evaluation protocols and metrics for assessing hypothesis accuracy and model fidelity. We demonstrate the benchmark's utility by presenting results from baseline LLMs, showcasing its ability to differentiate capabilities based on varying priors and task complexity.

Analysing how neural networks represent data features in their activations can help interpret how they perform tasks. Hence, a long line of work has focused on mathematically characterising the geometry of such "neural representations." In parallel, machine learning has seen a surge of interest in understanding how dynamical systems perform computations on time-varying input data. Yet, the link between computation-through-dynamics and representational geometry remains poorly understood. Here, we hypothesise that recurrent neural networks (RNNs) perform computations by dynamically warping their representations of task variables. To test this hypothesis, we develop a Riemannian geometric framework that enables the derivation of the manifold topology and geometry of a dynamical system from the manifold of its inputs. By characterising the time-varying geometry of RNNs, we show that dynamic warping is a fundamental feature of their computations.

Offline reinforcement learning (RL) suffers from extrapolation errors induced by out-of-distribution (OOD) actions. To address this, offline RL algorithms typically impose constraints on action selection, which can be systematically categorized into density, support, and sample constraints. However, we show that each category has inherent limitations: density and sample constraints tend to be overly conservative in many scenarios, while the support constraint, though least restrictive, faces challenges in accurately modeling the behavior policy. To overcome these limitations, we propose a new neighborhood constraint that restricts action selection in the Bellman target to the union of neighborhoods of dataset actions. Theoretically, the constraint not only bounds extrapolation errors and distribution shift under certain conditions, but also approximates the support constraint without requiring behavior policy modeling. Moreover, it retains substantial flexibility and enables pointwise conservatism by adapting the neighborhood radius for each data point. In practice, we employ data quality as the adaptation criterion and design an adaptive neighborhood constraint. Building on an efficient bilevel optimization framework, we develop a simple yet effective algorithm, Adaptive Neighborhood-constrained Q learning (ANQ), to perform Q learning with target actions satisfying this constraint. Empirically, ANQ achieves state-of-the-art performance on standard offline RL benchmarks and exhibits strong robustness in scenarios with noisy or limited data.

Electroencephalography (EEG) offers a non-invasive lens into human brain activity, but building large‐scale models is hampered by $\textit{topological heterogeneity}$: each public corpus defines its own electrode layout, limiting generalization. We introduce $\textbf{LUNA}$ ($\textbf{L}$atent $\textbf{U}$nified $\textbf{N}$etwork $\textbf{A}$rchitecture), a self-supervised foundation model that reconciles disparate electrode geometries while scaling linearly---not quadratically---with channel count. LUNA compresses multi-channel EEG into a fixed-size, topology-agnostic latent space via learned queries and cross-attention. Downstream transformer blocks then operate exclusively on this latent representation using patch-wise temporal self-attention, decoupling computation from electrode count. Pre-trained on TUEG and Siena ($\>$21,000 h raw EEG across diverse montages) using a masked-patch reconstruction objective, LUNA transfers effectively to four downstream tasks: abnormality detection, artifact rejection, slowing classification, and emotion recognition. It demonstrates highly competitive performance across several benchmarks, achieving state-of-the-art results on TUAR and TUSL, e.g., $\textbf{0.921 AUROC}$ on TUAR, while reducing FLOPs by $\textbf{300}$$\times$ and trimming GPU memory use by up to $\textbf{10}$$\times$. Critically, these gains are consistent across all evaluated electrode configurations. Code is available at https://github.com/pulp-bio/biofoundation

Seeking high-quality representations with latent variable models (LVMs) to reveal the intrinsic correlation between neural activity and behavior or sensory stimuli has attracted much interest. In the study of the biological visual system, naturalistic visual stimuli are inherently high-dimensional and time-dependent, leading to intricate dynamics within visual neural activity. However, most work on LVMs has not explicitly considered neural temporal relationships. To cope with such conditions, we propose Time-Evolving Visual Dynamical System (TE-ViDS), a sequential LVM that decomposes neural activity into low-dimensional latent representations that evolve over time. To better align the model with the characteristics of visual neural activity, we split latent representations into two parts and apply contrastive learning to shape them. Extensive experiments on synthetic datasets and real neural datasets from the mouse visual cortex demonstrate that TE-ViDS achieves the best decoding performance on naturalistic scenes/movies, extracts interpretable latent trajectories that uncover clear underlying neural dynamics, and provides new insights into differences in visual information processing between subjects and between cortical regions. In summary, TE-ViDS is markedly competent in extracting stimulus-relevant embeddings from visual neural activity and contributes to the understanding of visual processing mechanisms. Our codes are available at https://github.com/Grasshlw/Time-Evolving-Visual-Dynamical-System.

The Poisson Generalized Linear Model (GLM) is a foundational tool for analyzing neural spike train data. However, standard implementations rely on discretizing spike times into binned count data, limiting temporal resolution and scalability. Here, we develop stochastic optimization methods and polynomial approximations to the continuous-time analog of these models, and show them to be advantageous over their discrete-time counterparts. Further, we propose using a set of exponentially scaled Laguerre polynomials as an orthogonal temporal basis, which improves filter identification and yields closed-form integral solutions under the polynomial approximation. Applied to both synthetic and real spike-time data from rodent hippocampus, our methods demonstrate superior accuracy and scalability compared to traditional binned GLMs, enabling functional connectivity inference in large-scale neural recordings that are temporally precise on the order of synaptic dynamical timescales. We provide open-source implementations of both MC and PA estimators, optimized for GPU acceleration, to facilitate adoption in the neuroscience community.

Multimodal Sentiment Analysis (MSA) aims to predict sentiment from diverse data types, such as video, audio, and language. Recent progress in Multimodal Large Language Models (MLLMs) have demonstrated impressive performance across various tasks. However, in MSA, the increase in computational costs does not always correspond to a significant improvement in performance, raising concerns about the cost-effectiveness of applying MLLMs to MSA. This paper introduces the MLLM-Guided Multimodal Sentiment Learning Framework (MMSLF). It improves the performance of task-specific MSA models by leveraging the generalized knowledge of MLLMs through a teacher-student framework, rather than directly using MLLMs for sentiment prediction. First, the proposed teacher built upon a powerful MLLM (e.g., GPT-4o-mini), guides the student model to align multimodal representations through MLLM-generated context-aware prompts. Then, knowledge distillation enables the student to mimic the teacher’s predictions, thus allowing it to predict sentiment independently without relying on the context-aware prompts. Extensive experiments on the SIMS, MOSI, and MOSEI datasets demonstrate that our framework enables task-specific models to achieve state-of-the-art performance across most metrics. This also provides new insights into the application of general MLLMs for improving MSA.

Fusing multimodal brain imaging has been a hot topic since different modalities of brain imaging can provide complementary information. However, due to the size of simultaneous recorded fMRI-EEG dataset being limited and the substantial discrepancy between hemodynamic responses of fMRI and neural oscillations of EEG, the joint modeling of fMRI and EEG images is a rarely explored area and has not yielded satisfactory results. Existing studies have also indicated that the relationships between region of interest (ROI) are not one-to-one when synchronizing fMRI and EEG. Current graph-based multimodal modeling methods overlook those information. Based on this, we propose a hypergraph based fMRI-EEG modeling framework for asynchronous fMRI-EEG data named FE-NET. To the best of our knowledge, this is the first attempt to jointly model asynchronous EEG and fMRI data as Neural ODEs based hypergraph. Extensive experiments have demonstrated that the proposed FE-NET outperforms many state-of-the-art brain imaging modeling methods. Meanwhile, compared to simultaneously recorded fMRI-EEG data, asynchronously acquired fMRI-EEG data is less costly, which demonstrates the practical applicability of our method.

Harnessing the event-driven characteristic, Spiking Neural Networks (SNNs) present a promising avenue toward energy-efficient Transformer architectures. However, existing Spiking Transformers still suffer significant performance gaps compared to their Artificial Neural Network counterparts. Through comprehensive analysis, we attribute this gap to these two factors. First, the binary nature of spike trains limits Spiking Self-attention (SSA)’s capacity to capture negative–negative and positive–negative membrane potential interactions on Querys and Keys. Second, SSA typically omits Softmax functions to avoid energy-intensive multiply-accumulate operations, thereby failing to maintain row-stochasticity constraints on attention scores. To address these issues, we propose a Bipolar Self-attention (BSA) paradigm, effectively modeling multi-polar membrane potential interactions with a fully spike-driven characteristic. Specifically, we demonstrate that ternary matrix multiplication provides a closer approximation to real-valued computation on both distribution and local correlation, enabling clear differentiation between homopolar and heteropolar interactions. Moreover, we propose a shift-based Softmax approximation named Shiftmax, which efficiently achieves low-entropy activation and partly maintains row-stochasticity without non-linear operation, enabling precise attention allocation. Extensive experiments show that BSA achieves substantial performance improvements across various tasks, including image classification, semantic segmentation, and event-based tracking. These results establish its potential as a fundamental building block for energy-efficient Spiking Transformers.

Evaluating preference optimization (PO) algorithms on LLM alignment is a challenging task that presents prohibitive costs, noise, and several variables like model size and hyper-parameters. In this work, we show that it is possible to gain insights on the efficacy of PO algorithm on much simpler benchmarks. We design a diagnostic suite of MuJoCo tasks and datasets, which we use to systematically evaluate PO algorithms, establishing a more controlled and cheaper benchmark. We then propose a novel family of PO algorithms based on mirror descent, which we call Mirror Preference Optimization (MPO). Through evolutionary strategies, we search this class to discover algorithms specialized to specific properties of preference datasets, such as mixed-quality or noisy data. We demonstrate that our discovered PO algorithms outperform all known algorithms in the targeted MuJoCo settings. Finally, based on the insights gained from our MuJoCo experiments, we design a novel PO algorithm that significantly outperforms existing baselines in an LLM alignment task.

Human-like agents have long been one of the goals in pursuing artificial intelligence. Although reinforcement learning (RL) has achieved superhuman performance in many domains, relatively little attention has been focused on designing human-like RL agents. As a result, many reward-driven RL agents often exhibit unnatural behaviors compared to humans, raising concerns for both interpretability and trustworthiness. To achieve human-like behavior in RL, this paper first formulates human-likeness as trajectory optimization, where the objective is to find an action sequence that closely aligns with human behavior while also maximizing rewards, and adapts the classic receding-horizon control to human-like learning as a tractable and efficient implementation. To achieve this, we introduce Macro Action Quantization (MAQ), a human-like RL framework that distills human demonstrations into macro actions via Vector-Quantized VAE. Experiments on D4RL Adroit benchmarks show that MAQ significantly improves human-likeness, increasing trajectory similarity scores, and achieving the highest human-likeness rankings among all RL agents in the human evaluation study. Our results also demonstrate that MAQ can be easily integrated into various off-the-shelf RL algorithms, opening a promising direction for learning human-like RL agents. Our code is available at https://rlg.iis.sinica.edu.tw/papers/MAQ.

Incorporating pre-collected offline data from a source environment can significantly improve the sample efficiency of reinforcement learning (RL), but this benefit is often challenged by discrepancies between the transition dynamics of the source and target environments. Existing methods typically address this issue by penalizing or filtering out source transitions in high dynamics-gap regions. However, their estimation of the dynamics gap often relies on KL divergence or mutual information, which can be ill-defined when the source and target dynamics have disjoint support. To overcome these limitations, we propose CompFlow, a method grounded in the theoretical connection between flow matching and optimal transport. Specifically, we model the target dynamics as a conditional flow built upon the output distribution of the source-domain flow, rather than learning it directly from a Gaussian prior. This composite structure offers two key advantages: (1) improved generalization for learning target dynamics, and (2) a principled estimation of the dynamics gap via the Wasserstein distance between source and target transitions. Leveraging our principled estimation of the dynamics gap, we further introduce an optimistic active data collection strategy that prioritizes exploration in regions of high dynamics gap, and theoretically prove that it reduces the performance disparity with the optimal policy. Empirically, CompFlow outperforms strong baselines across several RL benchmarks with shifted dynamics.

Process Reward Models (PRMs) have shown promise in enhancing the mathematical reasoning capabilities of Large Language Models (LLMs) through Test-Time Scaling (TTS). However, their integration into multimodal reasoning remains largely unexplored. In this work, we take the first step toward unlocking the potential of PRMs in multimodal mathematical reasoning. We identify three key challenges: (i) the scarcity of high-quality reasoning data constrains the capabilities of foundation Multimodal Large Language Models (MLLMs), which imposes further limitations on the upper bounds of TTS and reinforcement learning (RL); (ii) a lack of automated methods for process labeling within multimodal contexts persists; (iii) the employment of process rewards in unimodal RL faces issues like reward hacking, which may extend to multimodal scenarios. To address these issues, we introduce URSA, a three-stage Unfolding multimodal pRocess-Supervision Aided training framework. We first construct MMathCoT-1M, a high-quality large-scale multimodal Chain-of-Thought (CoT) reasoning dataset, to build a stronger math reasoning foundation MLLM, URSA-8B. Subsequently, we go through an automatic process to synthesize process supervision data, which emphasizes both logical correctness and perceptual consistency. We introduce DualMath-1.1M to facilitate the training of URSA-8B-RM. Finally, we propose Process-Supervised Group-Relative-Policy-Optimization (PS-GRPO), pioneering a multimodal PRM-aided online RL method that outperforms vanilla GRPO. With PS-GRPO application, URSA-8B-PS-GRPO outperforms Gemma3-12B and GPT-4o by 8.4% and 2.7% on average across 6 benchmarks.

Unsupervised skill discovery in reinforcement learning (RL) aims to learn diverse behaviors without relying on external rewards. However, current methods often overlook the periodic nature of learned skills, focusing instead on increasing the mutual dependency between states and skills or maximizing the distance traveled in latent space. Considering that many robotic tasks—particularly those involving locomotion—require periodic behaviors across varying timescales, the ability to discover diverse periodic skills is essential. Motivated by this, we propose Periodic Skill Discovery (PSD), a framework that discovers periodic behaviors in an unsupervised manner. The key idea of PSD is to train an encoder that maps states to a circular latent space, thereby naturally encoding periodicity in the latent representation. By capturing temporal distance, PSD can effectively learn skills with diverse periods in complex robotic tasks, even with pixel-based observations. We further show that these learned skills achieve high performance on downstream tasks such as hurdling. Moreover, integrating PSD with an existing skill discovery method offers more diverse behaviors, thus broadening the agent’s repertoire. Our code and demos are available at https://jonghaepark.github.io/psd

The limited availability of high-quality training data poses a major obstacle in data-driven PDE solving, where expensive data collection and resolution constraints severely impact the ability of neural operator networks to learn and generalize the underlying physical system. To address this challenge, we propose DeltaPhi, a novel learning framework that transforms the PDE solving task from learning direct input-output mappings to learning the residuals between similar physical states, a fundamentally different approach to neural operator learning. This reformulation provides implicit data augmentation by exploiting the inherent stability of physical systems where closer initial states lead to closer evolution trajectories. DeltaPhi is architecture-agnostic and can be seamlessly integrated with existing neural operators to enhance their performance. Extensive experiments demonstrate consistent and significant improvements across diverse physical systems including regular and irregular domains, different neural architectures, multiple training data amount, and cross-resolution scenarios, confirming its effectiveness as a general enhancement for neural operators in data-limited PDE solving.

When simulating partial differential equations, hybrid solvers combine coarse numerical solvers with learned correctors. They promise accelerated simulations while adhering to physical constraints. However, as shown in our theoretical framework, directly applying learned corrections to solver outputs leads to significant autoregressive errors, which originate from amplified perturbations that accumulate during long-term rollouts, especially in chaotic regimes. To overcome this, we propose the Indirect Neural Corrector ($\mathrm{INC}$), which integrates learned corrections into the governing equations rather than applying direct state updates. Our key insight is that $\mathrm{INC}$ reduces the error amplification on the order of $\Delta t^{-1} + L$, where $\Delta t$ is the timestep and $L$ the Lipschitz constant. At the same time, our framework poses no architectural requirements and integrates seamlessly with arbitrary neural networks and solvers. We test $\mathrm{INC}$ in extensive benchmarks, covering numerous differentiable solvers, neural backbones, and test cases ranging from a 1D chaotic system to 3D turbulence. INC improves the long-term trajectory performance ($R^2$) by up to 158.7\%, stabilizes blowups under aggressive coarsening, and for complex 3D turbulence cases yields speed-ups of several orders of magnitude. INC thus enables stable, efficient PDE emulation with formal error reduction, paving the way for faster scientific and engineering simulations with reliable physics guarantees.

Physics sensing plays a central role in many scientific and engineering domains, which inherently involves two coupled tasks: reconstructing dense physical fields from sparse observations and optimizing scattered sensor placements to observe maximum information. While deep learning has made rapid advances in sparse-data reconstruction, existing methods generally omit optimization of sensor placements, leaving the mutual enhancement between reconstruction and placement on the shelf. To change this suboptimal practice, we propose PhySense, a synergistic two-stage framework that learns to jointly reconstruct physical fields and to optimize sensor placements, both aiming for accurate physics sensing. The first stage involves a flow-based generative model enhanced by cross-attention to adaptively fuse sparse observations. Leveraging the reconstruction feedback, the second stage performs sensor placement via projected gradient descent to satisfy spatial constraints. We further prove that the learning objectives of the two stages are consistent with classical variance-minimization principles, providing theoretical guarantees. Extensive experiments across three challenging benchmarks, especially a 3D geometry dataset, indicate PhySense achieves state-of-the-art physics sensing accuracy and discovers informative sensor placements previously unconsidered. Code is available at this repository: https://github.com/thuml/PhySense.

The field of embodied AI (EAI) is rapidly advancing. Unlike virtual AI, EAI systems can exist in, learn from, reason about, and act in the physical world. With recent advances in AI and hardware research and design, EAI systems are becoming increasingly capable across an expanding set of operational domains. While EAI systems can offer many benefits, they also pose significant short- and long-term risks, including physical harm, surveillance, and societal disruption. These risks require urgent attention from policymakers, as existing policies for industrial robots and autonomous vehicles are insufficient to manage the full range of concerns EAI systems present. To address this issue, this paper makes three contributions. First, we provide a taxonomy of the physical, informational, economic, and social risks EAI systems pose. Second, we analyze policies in the US, UK, and EU to assess how existing frameworks address these risks and to identify critical gaps. We conclude by offering policy recommendations for the safe and beneficial deployment of EAI systems, such as mandatory testing and certification schemes, clarified liability frameworks, and strategies to manage EAI’s potentially transformative economic and societal impacts.

Scientific embodied agents play a crucial role in modern laboratories by automating complex experimental workflows.Compared to typical household environments, laboratory settings impose significantly higher demands on perception of physical-chemical transformations and long-horizon planning, making them an ideal testbed for advancing embodied intelligence.However, its development has been long hampered by the lack of suitable simulator and benchmarks.In this paper, we address this gap by introducing LabUtopia, a comprehensive simulation and benchmarking suite designed to facilitate the development of generalizable, reasoning-capable embodied agents in laboratory settings. Specifically, it integrates i) LabSim, a high-fidelity simulator supporting multi-physics and chemically meaningful interactions; ii) LabScene, a scalable procedural generator for diverse scientific scenes; and iii) LabBench, a hierarchical benchmark spanning five levels of complexity from atomic actions to long-horizon mobile manipulation. LabUtopia supports 30 distinct tasks and includes more than 200 scene and instrument assets, enabling large-scale training and principled evaluation in high-complexity environments.We demonstrate that LabUtopia offers a powerful platform for advancing the integration of perception, planning, and control in scientific-purpose agents and provides a rigorous testbed for exploring the practical capabilities and generalization limits of embodied intelligence in future research. Project web page: https://rui-li023.github.io/labutopia-site/

Vision-Language Models (VLMs) acquire real-world knowledge and general reasoning ability through Internet-scale image-text corpora. They can augment robotic systems with scene understanding and task planning, and assist visuomotor policies that are trained on robot trajectory data. We explore the reverse paradigm — using rich, real, multi-modal robot trajectory data to enhance and evaluate VLMs. In this paper, we present Robo2VLM, a Visual Question Answering (VQA) dataset generation framework for VLMs. Given a human tele-operated robot demonstration with video and robot data, Robo2VLM derives ground-truth from non-visual and non-descriptive sensory modalities, such as end-effector pose, gripper aperture, and force sensing. Based on these modalities, it segments the robot trajectory into a sequence of manipulation phases. At each phase, Robo2VLM uses scene and interaction understanding to identify 3D properties of the robot, task goal, and the target object. The properties are used to generate representative VQA queries – images with textural multiple-choice questions – based on spatial, goal-conditioned, and interaction reasoning question templates. We use a subset of Open X-Embodiment to generate Robo2VLM-1, a large-scale in-the-wild dataset with 684,710 questions based on 463 distinct scenes and 3,396 robotic manipulation tasks from 176k real robot trajectories. Results suggest that Robo2VLM-1 can benchmark and improve VLM capabilities in spatial and interaction reasoning.

Ultrasound (US) is a widely used medical imaging modality due to its real-time capabilities, non-invasive nature, and cost-effectiveness. By reducing operator dependency and enhancing access to complex anatomical regions, robotic ultrasound can help improve workflow efficiency. Recent studies have demonstrated the potential of deep reinforcement learning (DRL) and imitation learning (IL) to enable more autonomous and intelligent robotic ultrasound navigation. However, the application of learning-based robotic ultrasound to computer-assisted surgical tasks, such as anatomy reconstruction and surgical guidance, remains largely unexplored. A key bottleneck for this is the lack of realistic and efficient simulation environments tailored to these tasks. In this work, we present SonoGym, a scalable simulation platform for robotic ultrasound, enabling parallel simulation across tens to hundreds of environments. Our framework supports realistic and real-time simulation of US data from CT-derived 3D models of the anatomy through both a physics-based and a Generative Adversarial Network (GAN) approach. Our framework enables the training of DRL and recent IL agents (vision transformers and diffusion policies) for relevant tasks in robotic orthopedic surgery by integrating common robotic platforms and orthopedic end effectors. We further incorporate submodular DRL---a recent method that handles history-dependent rewards---for anatomy reconstruction and safe reinforcement learning for surgery. Our results demonstrate successful policy learning across a range of scenarios, while also highlighting the limitations of current methods in clinically relevant environments. We believe our simulation can facilitate research in robot learning approaches for such challenging robotic surgery applications. Dataset, codes and videos are publicly available at https://sonogym.github.io/.

Current transformer-based imitation learning approaches introduce discrete action representations and train an autoregressive transformer decoder on the resulting latent code. However, the initial quantization breaks the continuous structure of the action space thereby limiting the capabilities of the generative model. We propose a quantization-free method instead that leverages Generative Infinite-Vocabulary Transformers (GIVT) as a direct, continuous policy parametrization for autoregressive transformers. This simplifies the imitation learning pipeline while achieving state-of-the-art performance on a variety of popular simulated robotics tasks. We enhance our policy roll-outs by carefully studying sampling algorithms, further improving the results.

End-to-end (E2E) autonomous driving models have demonstrated strong performance in open-loop evaluations but often suffer from cascading errors and poor generalization in closed-loop settings. To address this gap, we propose Model-based Policy Adaptation (MPA), a general framework that enhances the robustness and safety of pretrained E2E driving agents during deployment. MPA first generates diverse counterfactual trajectories using a geometry-consistent simulation engine, exposing the agent to scenarios beyond the original dataset. Based on this generated data, MPA trains a diffusion-based policy adapter to refine the base policy’s predictions and a multi-step Q value model to evaluate long-term outcomes. At inference time, the adapter proposes multiple trajectory candidates, and the Q value model selects the one with the highest expected utility. Experiments on the nuScenes benchmark using a photorealistic closed-loop simulator demonstrate that MPA significantly improves performance across in-domain, out-of-domain, and safety-critical scenarios. We further investigate how the scale of counterfactual data and inference-time guidance strategies affect overall effectiveness.

Preference-based reinforcement learning (PbRL) has emerged as a promising paradigm for teaching robots complex behaviors without reward engineering. However, its effectiveness is often limited by two critical challenges: the reliance on extensive human input and the inherent difficulties in resolving query ambiguity and credit assignment during reward learning. In this paper, we introduce PRIMT, a PbRL framework designed to overcome these challenges by leveraging foundation models (FMs) for multimodal synthetic feedback and trajectory synthesis. Unlike prior approaches that rely on single-modality FM evaluations, PRIMT employs a hierarchical neuro-symbolic fusion strategy, integrating the complementary strengths of vision-language models (VLMs) and large language models (LLMs) in evaluating robot behaviors for more reliable and comprehensive feedback. PRIMT also incorporates foresight trajectory generation to warm-start the trajectory buffer with bootstrapped samples, reducing early-stage query ambiguity, and hindsight trajectory augmentation for counterfactual reasoning with a causal auxiliary loss to improve credit assignment. We evaluate PRIMT on 2 locomotion and 6 manipulation tasks on various benchmarks, demonstrating superior performance over FM-based and scripted baselines. Website at https://primt25.github.io/.

Recent advances in foundation models have shown promising results in developing generalist robotics that can perform diverse tasks in open-ended scenarios given multimodal inputs. However, current work has been mainly focused on indoor, household scenarios. In this work, we present SimWorld-Robotics (SWR), a simulation platform for embodied AI in large-scale, photorealistic urban environments. Built on Unreal Engine 5, SWR procedurally generates unlimited photorealistic urban scenes populated with dynamic elements such as pedestrians and traffic systems, surpassing prior urban simulations in realism, complexity, and scalability. It also supports multi-robot control and communication. With these key features, we build two challenging robot benchmarks: (1) a multimodal instruction-following task, where a robot must follow vision-language navigation instructions to reach a destination in the presence of pedestrians and traffic; and (2) a multi-agent search task, where two robots must communicate to cooperatively locate and meet each other. Unlike existing benchmarks, these two new benchmarks comprehensively evaluate a wide range of critical robot capacities in realistic scenarios, including (1) multimodal instructions grounding, (2) 3D spatial reasoning in large environments, (3) safe, long-range navigation with people and traffic, (4) multi-robot collaboration, and (5) grounded communication. Our experimental results demonstrate that state-of-the-art models, including vision-language models (VLMs), struggle with our tasks, lacking robust perception, reasoning, and planning abilities necessary for urban environments.

Egocentric human experience data presents a vast resource for scaling up end-to-end imitation learning for robotic manipulation. However, significant domain gaps in visual appearance, sensor modalities, and kinematics between human and robot impede knowledge transfer. This paper presents EgoBridge, a unified co-training framework that explicitly aligns the policy latent spaces between human and robot data using domain adaptation. Through a measure of discrepancy on the joint policy latent features and actions based on Optimal Transport (OT), we learn observation representations that not only align between the human and robot domain but also preserve the action-relevant information critical for policy learning. EgoBridge achieves a significant absolute policy success rate improvement by 44% over human-augmented cross-embodiment baselines in three real-world single-arm and bimanual manipulation tasks. EgoBridge also generalizes to new objects, scenes, and tasks seen only in human data, where baselines fail entirely. Videos and additional information can be found at https://ego-bridge.github.io/

Generative modeling-based visuomotor policies have been widely adopted in robotic manipulation, attributed to their ability to model multimodal action distributions. However, the high inference cost of multi-step sampling limits its applicability in real-time robotic systems. Existing approaches accelerate sampling in generative modeling-based visuomotor policies by adapting techniques originally developed to speed up image generation. However, a major distinction exists: image generation typically produces independent samples without temporal dependencies, while robotic manipulation requires generating action trajectories with continuity and temporal coherence. To this end, we propose FreqPolicy, a novel approach that first imposes frequency consistency constraints on flow-based visuomotor policies. Our work enables the action model to capture temporal structure effectively while supporting efficient, high-quality one-step action generation. Concretely, we introduce a frequency consistency constraint objective that enforces alignment of frequency-domain action features across different timesteps along the flow, thereby promoting convergence of one-step action generation toward the target distribution. In addition, we design an adaptive consistency loss to capture structural temporal variations inherent in robotic manipulation tasks. We assess FreqPolicy on $53$ tasks across $3$ simulation benchmarks, proving its superiority over existing one-step action generators. We further integrate FreqPolicy into the vision-language-action (VLA) model and achieve acceleration without performance degradation on $40$ tasks of Libero. Besides, we show efficiency and effectiveness in real-world robotic scenarios with an inference frequency of $93.5$ Hz.

World models allow agents to simulate the consequences of actions in imagined environments for planning, control, and long-horizon decision-making. However, existing autoregressive world models struggle with visually coherent predictions due to disrupted spatial structure, inefficient decoding, and inadequate motion modeling. In response, we propose Scale-wise Autoregression with Motion PrOmpt (SAMPO), a hybrid framework that combines visual autoregressive modeling for intra-frame generation with causal modeling for next-frame generation. Specifically, SAMPO integrates temporal causal decoding with bidirectional spatial attention, which preserves spatial locality and supports parallel decoding within each scale. This design significantly enhances both temporal consistency and rollout efficiency. To further improve dynamic scene understanding, we devise an asymmetric multi-scale tokenizer that preserves spatial details in observed frames and extracts compact dynamic representations for future frames, optimizing both memory usage and model performance. Additionally, we introduce a trajectory-aware motion prompt module that injects spatiotemporal cues about object and robot trajectories, focusing attention on dynamic regions and improving temporal consistency and physical realism. Extensive experiments show that SAMPO achieves competitive performance in action-conditioned video prediction and model-based control, improving generation quality with 4.4× faster inference. We also evaluate SAMPO's zero-shot generalization and scaling behavior, demonstrating its ability to generalize to unseen tasks and benefit from larger model sizes.

Existing imitation learning methods decouple perception and action, which overlooks the causal reciprocity between sensory representations and action execution that humans naturally leverage for adaptive behaviors. To bridge this gap, we introduce Action-Guided Diffusion Policy (DP-AG), a unified representation learning that explicitly models a dynamic interplay between perception and action through probabilistic latent dynamics. DP-AG encodes latent observations into a Gaussian posterior via variational inference and evolves them using an action-guided SDE, where the Vector–Jacobian Product (VJP) of the diffusion policy's noise predictions serves as a structured stochastic force driving latent updates. To promote bidirectional learning between perception and action, we introduce a cycle-consistent contrastive loss that organizes the gradient flow of the noise predictor into a coherent perception–action loop, enforcing mutually consistent transitions in both latent updates and action refinements. Theoretically, we derive a variational lower bound for the action-guided SDE, and prove that the contrastive objective enhances continuity in both latent and action trajectories. Empirically, DP-AG significantly outperforms state-of-the-art methods across simulation benchmarks and real-world UR5 manipulation tasks. As a result, our DP-AG offers a promising step toward bridging biological adaptability and artificial policy learning. Code is available on our project website: https://jingwang18.github.io/dp-ag.github.io/.

Autonomous robots typically need to construct representations of their surroundings and adapt their motions to the geometry of their environment. Here, we tackle the problem of constructing a policy model for collision-free motion generation, consistent with the environment, from a single input RGB image. Extracting 3D structures from a single image often involves monocular depth estimation. Developments in depth estimation have given rise to large pre-trained models such as \emph{DepthAnything}. However, using outputs of these models for downstream motion generation is challenging due to frustum-shaped errors that arise. Instead, we propose a framework known as Video-Generation Environment Representation (VGER), which leverages the advances of large-scale video generation models to generate a moving camera video conditioned on the input image. Frames of this video, which form a multiview dataset, are then input into a pre-trained 3D foundation model to produce a dense point cloud. We then introduce a multi-scale noise approach to train an implicit representation of the environment structure and build a motion generation model that complies with the geometry of the representation. We extensively evaluate VGER over a diverse set of indoor and outdoor environments. We demonstrate its ability to produce smooth motions that account for the captured geometry of a scene, all from a single RGB input image.

Time series segmentation is a fundamental task in analyzing temporal data across various domains, from human activity recognition to energy monitoring. While numerous state-of-the-art methods have been developed to tackle this problem, the evaluation of their performance remains critically limited. Existing measures predominantly focus on change point accuracy or rely on point-based metrics such as Adjusted Rand Index (ARI), which fail to capture the quality of the detected segments, ignore the nature of errors, and offer limited interpretability. In this paper, we address these shortcomings by introducing two novel evaluation measures: WARI (Weighted Adjusted Rand Index), a temporal extension of ARI that accounts for the position of segmentation errors, and SMS (State Matching Score), a fine-grained metric that identifies and scores four distinct and fundamental types of segmentation errors while allowing error-specific weighting. We empirically validate WARI and SMS on synthetic and real-world benchmarks, showing that they not only provide a more accurate assessment of segmentation quality but also uncover insights, such as error provenance and type, that are inaccessible with traditional measures.

Time series forecasting, which aims to predict future values based on historical data, has garnered significant attention due to its broad range of applications. However, real-world time series often exhibit heterogeneous pattern evolution across segments, such as seasonal variations, regime changes, or contextual shifts, making accurate forecasting challenging. Existing approaches, which typically train a single model to capture all these diverse patterns, often struggle with the pattern drifts between patches and may lead to poor generalization. To address these challenges, we propose TFPS, a novel architecture that leverages pattern-specific experts for more accurate and adaptable time series forecasting. TFPS employs a dual-domain encoder to capture both time-domain and frequency-domain features, enabling a more comprehensive understanding of temporal dynamics. It then performs subspace clustering to dynamically identify distinct patterns across data segments. Finally, these patterns are modeled by specialized experts, allowing the model to learn multiple predictive functions. Extensive experiments on real-world datasets demonstrate that TFPS outperforms state-of-the-art methods, particularly on datasets exhibiting significant distribution shifts. The data and code are available: https://github.com/syrGitHub/TFPS.

Accurately modeling complex dynamic spatio-temporal systems requires capturing flow-mediated interdependencies and context-sensitive interaction dynamics. Existing methods, predominantly graph-based or attention-driven, rely on similarity-driven connectivity assumptions, neglecting asymmetric flow exchanges that govern system evolution. We propose Spatio-Temporal Flow, a physics-inspired paradigm that explicitly models dynamic node couplings through quantifiable flow transfers governed by conservation principles. Building on this, we design FlowNet, a novel architecture leveraging flow tokens as information carriers to simulate source-to-destination transfers via Flow Allocation Modules, ensuring state redistribution aligns with physical laws. FlowNet dynamically adjusts the interaction radius through an Adaptive Spatial Masking module, suppressing irrelevant noise while enabling context-aware propagation. A cascaded architecture enhances scalability and nonlinear representation capacity. Experiments demonstrate that FlowNet significantly outperforms existing SOTA approaches on seven metrics in the modeling of three real-world systems, validating its efficiency and physical interpretability. We establish a principled methodology for modeling complex systems through spatio-temporal flow interactions.

Time series data in real-world applications such as healthcare, climate modeling, and finance are often irregular, multimodal, and messy, with varying sampling rates, asynchronous modalities, and pervasive missingness.However, existing benchmarks typically assume clean, regularly sampled, unimodal data, creating a significant gap between research and real-world deployment.We introduce Time-IMM, a dataset specifically designed to capture cause-driven irregularity in multimodal multivariate time series.Time-IMM represents nine distinct types of time series irregularity, categorized into trigger-based, constraint-based, and artifact-based mechanisms.Complementing the dataset, we introduce IMM-TSF, a benchmark library for forecasting on irregular multimodal time series, enabling asynchronous integration and realistic evaluation.IMM-TSF includes specialized fusion modules, including a timestamp-to-text fusion module and a multimodality fusion module, which support both recency-aware averaging and attention-based integration strategies.Empirical results demonstrate that explicitly modeling multimodality on irregular time series data leads to substantial gains in forecasting performance.Time-IMM and IMM-TSF provide a foundation for advancing time series analysis under real-world conditions.The dataset is publicly available at \url{https://github.com/blacksnail789521/Time-IMM}, and the benchmark library can be accessed at \url{https://github.com/blacksnail789521/IMM-TSF}.

Recent advances in deep learning have driven rapid progress in time series forecasting, yet many state-of-the-art models continue to struggle with robust performance in real-world applications, even when they achieve strong results on standard benchmark datasets. This persistent gap can be attributed to the black-box nature of deep learning architectures and the inherent limitations of current evaluation frameworks, which frequently lack the capacity to provide clear, quantitative insights into the specific strengths and weaknesses of different models, thereby complicating the selection of appropriate models for particular forecasting scenarios.To address these issues, we propose a synthetic data-driven evaluation paradigm, SynTSBench, that systematically assesses fundamental modeling capabilities of time series forecasting models through programmable feature configuration. Our framework isolates confounding factors and establishes an interpretable evaluation system with three core analytical dimensions: (1) temporal feature decomposition and capability mapping, which enables systematic evaluation of model capacities to learn specific pattern types; (2) robustness analysis under data irregularities, which quantifies noise tolerance thresholds and anomaly recovery capabilities; and (3) theoretical optimum benchmarking, which establishes performance boundaries for each pattern type—enabling direct comparison between model predictions and mathematical optima.Our experiments show that current deep learning models do not universally approach optimal baselines across all types of temporal features.

Over the last decade, ransomware detection has become a central topic in cybersecurity research. Due to ransomware's direct interaction with storage devices, analyzing I/O streams has become an effective detection method and represents a vital area of focus for research. A major challenge in this field is the lack of publicly accessible data featuring individual command labeling. To address this problem, we introduce the Command LEvel Annotated Ransomware (CLEAR) dataset, a large-scale collection of storage devices' stream data. The dataset comprises 1,045 TiB of I/O traffic data, featuring malicious traffic from 137 ransomware variants. It offers two orders of magnitude more I/O traffic data and one order of magnitude more ransomware variants than any other publicly accessible dataset. Importantly, it is the only dataset that individually labels each I/O command as either ransomware or benign activity. This labeling enables the use of advanced sequential models, which we show to outperform existing state-of-the-art models by up to 82% in data loss prevention. Additionally, this allows us to create new tasks, such as data recovery, by selectively reverting only the commands recognized as ransomware while preserving benign activity. The CLEAR dataset also includes supplementary auxiliary features derived from the data, which we demonstrate to improve performance through feature ablation studies. Lastly, a critical aspect of any ransomware detection model is its robustness to new, unseen ransomware variants, as new strains constantly emerge. Therefore, we propose a benchmark based on our dataset to evaluate performance against unknown ransomware samples and illustrate its application across different models.

Leveraging diverse robotic data for pretraining remains a critical challenge. Existing methods typically model the dataset’s action distribution using simple observations as inputs. However, these inputs are often incomplete, resulting in a dispersed conditional action distribution—an issue we refer to as coordinate system chaos and state chaos. This inconsistency significantly hampers pretraining efficiency. To address this, we propose 4D-VLA, a novel approach that effectively integrates 4D information into the input to mitigate these sources of chaos. Our model introduces depth and temporal information into visual features with sequential RGB-D inputs, aligning the coordinate systems of the robot and the scene. This alignment endows the model with strong spatiotemporal reasoning capabilities while minimizing training overhead. Additionally, we introduce Memory bank sampling, a frame sampling strategy designed to extract informative frames from historical images, further improving effectiveness and efficiency. Experimental results demonstrate that our pretraining method and architectural components substantially enhance model performance. In both simulated and real-world experiments, our model achieves a significant increase in success rate over OpenVLA.To further assess spatial perception and generalization to novel views, we introduce MV-Bench, a multi-view simulation benchmark. Our model consistently outperforms existing methods, demonstrating stronger spatial understanding and adaptability.

Modern large language models (LLMs) achieve competitive performance across a wide range of natural language processing tasks through zero-shot or few-shot prompting. However, domain-specific tasks often still require fine-tuning, which is frequently hindered by data scarcity, i.e., collecting sufficient domain-specific data remains a practical challenge. A widely adopted solution is to generate synthetic data using LLMs by augmenting a small set of available domain-specific examples. In this work, we first identify fundamental limitations of such approach in terms of both data diversity and quality, particularly when relying on only a handful of domain-specific examples. We then propose our method, PANGEA, which leverages large-scale, publicly available general-purpose data---entirely unrelated to the target domain---to generate more diverse and higher-quality synthetic data. Our extensive experiments on domain-specific benchmarks, including GSM8K, MedQA, and FinQA, as well as a custom domain-specific language task, validate the effectiveness of our approach.

Neuromorphic computing systems are set to revolutionize energy-constrained robotics by achieving orders-of-magnitude efficiency gains, while enabling native temporal processing. Spiking Neural Networks (SNNs) represent a promising algorithmic approach for these systems, yet their application to complex control tasks faces two critical challenges: (1) the non-differentiable nature of spiking neurons necessitates surrogate gradients with unclear optimization properties, and (2) the stateful dynamics of SNNs require training on sequences, which in reinforcement learning (RL) is hindered by limited sequence lengths during early training, preventing the network from bridging its warm-up period. We address these challenges by systematically analyzing surrogate gradient slope settings, showing that shallower slopes increase gradient magnitude in deeper layers but reduce alignment with true gradients. In supervised learning, we find no clear preference for fixed or scheduled slopes. The effect is much more pronounced in RL settings, where shallower slopes or scheduled slopes lead to a $\times2.1$ improvement in both training and final deployed performance. Next, we propose a novel training approach that leverages a privileged guiding policy to bootstrap the learning process, while still exploiting online environment interactions with the spiking policy. Combining our method with an adaptive slope schedule for a real-world drone position control task, we achieve an average return of 400 points, substantially outperforming prior techniques, including Behavioral Cloning and TD3BC, which achieve at most –200 points under the same conditions. This work advances both the theoretical understanding of surrogate gradient learning in SNNs and practical training methodologies for neuromorphic controllers demonstrated in real-world robotic systems.

Agile Earth Observation Satellites (AEOSs) constellations offer unprecedented flexibility for monitoring the Earth’s surface, but their scheduling remains challenging under large-scale scenarios, dynamic environments, and stringent constraints. Existing methods often simplify these complexities, limiting their real-world performance. We address this gap with a unified framework integrating a standardized benchmark suite and a novel scheduling model. Our benchmark suite, AEOS-Bench, contains $3,907$ finely tuned satellite assets and $16,410$ scenarios. Each scenario features $1$ to $50$ satellites and $50$ to $300$ imaging tasks. These scenarios are generated via a high-fidelity simulation platform, ensuring realistic satellite behavior such as orbital dynamics and resource constraints. Ground truth scheduling annotations are provided for each scenario. To our knowledge, AEOS-Bench is the first large-scale benchmark suite tailored for realistic constellation scheduling. Building upon this benchmark, we introduce AEOS-Former, a Transformer-based scheduling model that incorporates a constraint-aware attention mechanism. A dedicated internal constraint module explicitly models the physical and operational limits of each satellite. Through simulation-based iterative learning, AEOS-Former adapts to diverse scenarios, offering a robust solution for AEOS constellation scheduling. Experimental results demonstrate that AEOS-Former outperforms baseline models in task completion and energy efficiency, with ablation studies highlighting the contribution of each component. Code and data are provided in https://github.com/buaa-colalab/AEOSBench.

We present Chain-of-Action (CoA), a novel visuomotor policy paradigm built upon Trajectory Autoregressive Modeling. Unlike conventional approaches that predict next step action(s) forward, CoA generates an entire trajectory by explicit backward reasoning with task-specific goals through an action-level Chain-of-Thought (CoT) process. This process is unified within a single autoregressive structure: (1) the first token corresponds to a stable keyframe action that encodes the task-specific goals; and (2) subsequent action tokens are generated autoregressively, conditioned on the initial keyframe and previously predicted actions. This backward action reasoning enforces a global-to-local structure, allowing each local action to be tightly constrained by the final goal. To further realize the action reasoning structure, CoA incorporates four complementary designs: continuous action token representation; dynamic stopping for variable-length trajectory generation; reverse temporal ensemble; and multi-token prediction to balance action chunk modeling with global structure. As a result, CoA gives strong spatial generalization capabilities while preserving the flexibility and simplicity of a visuomotor policy. Empirically, we observe that CoA outperforms representative imitation learning algorithms such as ACT and Diffusion Policy across 60 RLBench tasks and 8 real-world tasks.

Event cameras offer microsecond-level latency and robustness to motion blur, making them ideal for understanding dynamic environments. Yet, connecting these asynchronous streams to human language remains an open challenge. We introduce Talk2Event, the first large-scale benchmark for language-driven object grounding in event-based perception. Built from real-world driving data, Talk2Event provides over 30,000 validated referring expressions, each enriched with four grounding attributes -- appearance, status, relation to viewer, and relation to other objects -- bridging spatial, temporal, and relational reasoning. To fully exploit these cues, we propose EventRefer, an attribute-aware grounding framework that dynamically fuses multi-attribute representations through a Mixture of Event-Attribute Experts (MoEE). Our method adapts to different modalities and scene dynamics, achieving consistent gains over state-of-the-art baselines in event-only, frame-only, and event-frame fusion settings. We hope our dataset and approach will establish a foundation for advancing multimodal, temporally-aware, and language-driven perception in real-world robotics and autonomy.

Scenario-based testing is essential for validating the performance of autonomous driving (AD) systems. However, such testing is limited by the scarcity of long-tailed, safety-critical scenarios in existing datasets collected in the real world. To tackle the data issue, we propose the Adv-BMT framework, which augments real-world scenarios with diverse and realistic adversarial interactions. The core component of Adv-BMT is a bidirectional motion transformer (BMT) model to perform inverse traffic motion predictions, which takes the last frame of the scenario as input and reconstruct the traffic in the inverse of chronological order, till the initial time step. The Adv-BMT framework is a two-stage pipeline: it first conducts adversarial initializations and then inverse motion predictions. Different from previous work, we do not need any collision data for pretraining and are still able to generate realistic and diverse collision interactions. Our experimental results validate the quality of generated collision scenarios by Adv-BMT: training in our augmented dataset would reduce episode collision rates by 20\% compared to previous work. The code will be made available.

Diffusion models have made significant strides in recent years, exhibiting strong generalization capabilities in planning and control tasks. However, most diffusion-based policies remain focused on reward maximization or cost minimization, often overlooking critical aspects of safety and stability. In this work, we propose Safe and Stable Diffusion ($S^2$Diff), a model-based framework that explores how diffusion models can ensure safety and stability from a Lyapunov perspective. We demonstrate that $S^2$Diff eliminates the reliance on both complex gradient-based solvers (e.g., quadratic programming, non-convex solvers) and control-affine structures, leading to globally valid control policies driven by the learned certificate functions. Additionally, we uncover intrinsic connections between diffusion sampling and almost Lyapunov theory, enabling the use of trajectory-level control policies to learn better certificate functions for safety and stability guarantees. To validate our approach, we conduct experiments on a wide variety of dynamical control systems, where $S^2$Diff consistently outperforms both certificate-based controllers and model-based diffusion baselines in terms of safety, stability, and overall control performance.

Visual navigation is a fundamental problem in embodied AI, yet practical deployments demand long-horizon planning capabilities to address multi-objective tasks. A major bottleneck is data scarcity: policies learned from limited data often overfit and fail to generalize OOD. Existing neural network-based agents typically increase architectural complexity that paradoxically become counterproductive in the small-sample regime. This paper introduce NeuRO, a integrated learning-to-optimize framework that tightly couples perception networks with downstream task-level robust optimization. Specifically, NeuRO addresses core difficulties in this integration: (i) it transforms noisy visual predictions under data scarcity into convex uncertainty sets using Partially Input Convex Neural Networks (PICNNs) with conformal calibration, which directly parameterize the optimization constraints; and (ii) it reformulates planning under partial observability as a robust optimization problem, enabling uncertainty-aware policies that transfer across environments. Extensive experiments on both unordered and sequential multi-object navigation tasks demonstrate that NeuRO establishes SoTA performance, particularly in generalization to unseen environments. Our work thus presents a significant advancement for developing robust, generalizable autonomous agents.

Swimming in nature achieves remarkable performance through diverse morphological adaptations and intricate solid-fluid interaction, yet exploring this capability in artificial soft swimmers remains challenging due to the high-dimensional control complexity and the computational cost of resolving hydrodynamic details. Traditional approaches often rely on morphology-dependent heuristics and simplified fluid models, which constrain exploration and preclude advanced strategies like vortex exploitation. To address this, we propose an automated framework that combines a unified, reduced-mode control space with a high-fidelity GPU-accelerated simulator. Our control space naturally captures deformation patterns for diverse morphologies, minimizing manual design, while our simulator efficiently resolves the crucial fluid-structure interactions required for learning. We evaluate our method on a wide range of morphologies, from bio-inspired to unconventional. From this general framework, high-performance swimming patterns emerge that qualitatively reproduce canonical gaits observed in nature without requiring domain-specific priors, where state-of-the-art baselines often fail, particularly on complex topologies like a torus. Our work lays a foundation for future opportunities in automated co-design of soft robots in complex hydrodynamic environments. The code is available at https://github.com/changyu-hu/FreeFlow.

How can we reliably simulate future driving scenarios under a wide range of ego driving behaviors? Recent driving world models, developed exclusively on real-world driving data composed mainly of safe expert trajectories, struggle to follow hazardous or non-expert behaviors, which are rare in such data. This limitation restricts their applicability to tasks such as policy evaluation. In this work, we address this challenge by enriching real-world human demonstrations with diverse non-expert data collected from a driving simulator (e.g., CARLA), and building a controllable world model trained on this heterogeneous corpus. Starting with a video generator featuring diffusion transformer architecture, we devise several strategies to effectively integrate conditioning signals and improve prediction controllability and fidelity. The resulting model, ReSim, enables Reliable Simulation of diverse open-world driving scenarios under various actions, including hazardous non-expert ones. To close the gap between high-fidelity simulation and applications that require reward signals to judge different actions, we introduce a Video2Reward module that estimates reward from ReSim’s simulated future. Our ReSim paradigm achieves up to 44% higher visual fidelity, improves controllability for both expert and non-expert actions by over 50%, and boosts planning and policy selection performance on NAVSIM by 2% and 25%, respectively.

Visual geo-localization for drones faces critical degradation under weather perturbations, \eg, rain and fog, where existing methods struggle with two inherent limitations: 1) Heavy reliance on limited weather categories that constrain generalization, and 2) Suboptimal disentanglement of entangled scene-weather features through pseudo weather categories. We present WeatherPrompt, a multi-modality learning paradigm that establishes weather-invariant representations through fusing the image embedding with the text context. Our framework introduces two key contributions: First, a Training-free Weather Reasoning mechanism that employs off-the-shelf large multi-modality models to synthesize multi-weather textual descriptions through human-like reasoning. It improves the scalability to unseen or complex weather, and could reflect different weather strength. Second, to better disentangle the scene and weather features, we propose a multi-modality framework with the dynamic gating mechanism driven by the text embedding to adaptively reweight and fuse visual features across modalities. The framework is further optimized by the cross-modal objectives, including image-text contrastive learning and image-text matching, which maps the same scene with different weather conditions closer in the representation space. Extensive experiments validate that, under diverse weather conditions, our method achieves competitive recall rates compared to state-of-the-art drone geo-localization methods. Notably, it improves Recall@1 by 13.37\% under night conditions and by 18.69\% under fog and snow conditions. Our code is available at https://github.com/Jahawn-Wen/WeatherPrompt.

In machine learning, effective modeling requires a holistic consideration of how to encode inputs, make predictions (i.e., decoding), and train the model. However, in time-series forecasting, prior work has predominantly focused on encoder design, often treating prediction and training as separate or secondary concerns. In this paper, we propose TimePerceiver, a unified encoder-decoder forecasting framework that is tightly aligned with an effective training strategy. To be specific, we first generalize the forecasting task to include diverse temporal prediction objectives such as extrapolation, interpolation, and imputation. Since this generalization requires handling input and target segments that are arbitrarily positioned along the temporal axis, we design a novel encoder-decoder architecture that can flexibly perceive and adapt to these varying positions. For encoding, we introduce a set of latent bottleneck representations that can interact with all input segments to jointly capture temporal and cross-channel dependencies. For decoding, we leverage learnable queries corresponding to target timestamps to effectively retrieve relevant information. Extensive experiments demonstrate that our framework consistently and significantly outperforms prior state-of-the-art baselines across a wide range of benchmark datasets.

Real-world multivariate time series anomalies are rare and often unlabeled. Additionally, prevailing methods rely on increasingly complex architectures tuned to benchmarks, detecting only fragments of anomalous segments and overstating performance. In this paper, we introduce OracleAD, a simple and interpretable unsupervised framework for multivariate time series anomaly detection. OracleAD encodes each variable’s past sequence into a single causal embedding to jointly predict the present time point and reconstruct the input window, effectively modeling temporal dynamics. These embeddings then undergo self-attention mechanism to project them into a shared latent space and capture spatial relationships. These relationships are not static, since they are modeled by a property that emerges from each variable's temporal dynamics. The projected embeddings are aligned to a Stable Latent Structure (SLS) representing normal-state relationships. Anomalies are identified using a dual scoring mechanism based on prediction error and deviation from the SLS, enabling fine-grained anomaly diagnosis at each time point and across individual variables. Since any noticeable SLS deviation originates from embeddings that violate the learned temporal causality of normal data, OracleAD directly pinpoints the root-cause variables at the embedding level. OracleAD achieves state-of-the-art results across multiple real-world datasets and evaluation protocols, while remaining interpretable through SLS.

Generating realistic time series samples is crucial for stress-testing models and protecting user privacy by using synthetic data. In engineering and safety-critical applications, these samples must meet certain hard constraints that are domain-specific or naturally imposed by physics or nature. Consider, for example, generating electricity demand patterns with constraints on peak demand times. This can be used to stress-test the functioning of power grids during adverse weather conditions. Existing approaches for generating constrained time series are either not scalable or degrade sample quality. To address these challenges, we introduce Constrained Posterior Sampling (CPS), a diffusion-based sampling algorithm that aims to project the posterior mean estimate into the constraint set after each denoising update. Notably, CPS scales to a large number of constraints ($\sim100$) without requiring additional training. We provide theoretical justifications highlighting the impact of our projection step on sampling. Empirically, CPS outperforms state-of-the-art methods in sample quality and similarity to real time series by around 70\% and 22\%, respectively, on real-world stocks, traffic, and air quality datasets.

Understanding the evolving dependence between two sets of multivariate signals is fundamental in neuroscience and other domains where sub-networks in a system interact dynamically over time. Despite the growing interest in multivariate time series analysis, existing methods for between-clusters dependence typically rely on the assumption of stationarity and lack the temporal resolution to capture transient, frequency-specific interactions. To overcome this limitation, we propose scale-specific wavelet canonical coherence (WaveCanCoh), a novel framework that extends canonical coherence analysis to the nonstationary setting by leveraging the multivariate locally stationary wavelet model. The proposed WaveCanCoh enables the estimation of time-varying canonical coherence between clusters, providing interpretable insight into scale-specific time-varying interactions between clusters. Through extensive simulation studies, we demonstrate that WaveCanCoh accurately recovers true coherence structures under both locally stationary and general nonstationary conditions. Application to local field potential (LFP) activity data recorded from the hippocampus reveals distinct dynamic coherence patterns between correct and incorrect memory-guided decisions, illustrating capacity of the method to detect behaviorally relevant neural coordination. These results highlight WaveCanCoh as a flexible and principled tool for modeling complex cross-group dependencies in nonstationary multivariate systems. Code for implementing WaveCanCoh is available at https://github.com/mhaibo/WaveCanCoh.git.

Connectomics—the mapping of neural connections in an organism's brain—currently requires extraordinary human effort to proofread the data collected from imaging and machine-learning assisted segmentation. With the growing excitement around using AI agents to automate important scientific tasks, we explore whether current AI systems can perform multiple tasks necessary for data proofreading. We introduce ConnectomeBench, a multimodal benchmark evaluating large language model (LLM) capabilities in three critical proofreading tasks: segment type identification, split error correction, and merge error detection. Using expert annotated data from two large open-source datasets—a cubic millimeter of mouse visual cortex and the complete Drosophila brain—we evaluate proprietary multimodal LLMs including Claude 3.7/4 Sonnet, o4-mini, GPT-4.1, GPT-4o, as well as open source models like InternVL-3 and NVLM. Our results demonstrate that current models achieve surprisingly high performance in segment identification (52-82\% balanced accuracy vs. 20-25\% chance) and binary/multiple choice split error correction (75-85\% accuracy vs. 50\% chance) while generally struggling on merge error identification tasks. Overall, while the best models still lag behind expert performance, they demonstrate promising capabilities that could eventually enable them to augment and potentially replace human proofreading in connectomics.

We introduce MLE-Dojo, a Gym-style framework for systematically reinforcement learning, evaluating, and improving autonomous large language model (LLM) agents in iterative machine learning engineering (MLE) workflows. Unlike existing benchmarks that primarily rely on static datasets or single-attempt evaluations, MLE-Dojo provides an interactive environment enabling agents to iteratively experiment, debug, and refine solutions through structured feedback loops. Built upon 200+ real-world Kaggle challenges, MLE-Dojo covers diverse, open-ended MLE tasks carefully curated to reflect realistic engineering scenarios such as data processing, architecture search, hyperparameter tuning, and code debugging. Its fully executable environment supports comprehensive agent training via both supervised fine-tuning and reinforcement learning, facilitating iterative experimentation, realistic data sampling, and real-time outcome verification. Extensive evaluations of eight frontier LLMs reveal that while current models achieve meaningful iterative improvements, they still exhibit significant limitations in autonomously generating long-horizon solutions and efficiently resolving complex errors. Furthermore, MLE-Dojo’s flexible and extensible architecture seamlessly integrates diverse data sources, tools, and evaluation protocols, uniquely enabling model-based agent tuning and promoting interoperability, scalability, and reproducibility. We open-source our framework and benchmarks to foster community-driven innovation towards next-generation MLE agents.

We present AgMMU, a challenging real‑world benchmark for evaluating and advancing vision-language models (VLMs) in the knowledge‑intensive domain of agriculture. Unlike prior datasets that rely on crowdsourced prompts, AgMMU is distilled from 116,231 authentic dialogues between everyday growers and USDA-authorized Cooperative Extension experts. Through a three‑stage pipeline: automated knowledge extraction, QA generation, and human verification, we construct (i) AgMMU, an evaluation set of 746 multiple‑choice questions (MCQs) and 746 open‑ended questions (OEQs), and (ii) AgBase, a development corpus of 57,079 multimodal facts covering five high-stakes agricultural topics: insect identification, species identification, disease categorization, symptom description, and management instruction. AgMMU has three key advantages:- Authentic \& Expert‑Verified: All facts, images, and answers originate from real farmer and gardener inquiries answered by credentialed specialists, ensuring high‑fidelity agricultural knowledge.- Complete Development Suite: AgMMU uniquely couples a dual‑format evaluation benchmark (MCQ and OEQ) with AgBase, a large‑scale training set, enabling both rigorous assessment and targeted improvement of VLMs.- Knowledge‑intensive Challenge: Our tasks demand the synergy of nuanced visual perception and domain expertise, exposing fundamental limitations of current general‑purpose models and charting a path toward robust, application‑ready agricultural AI.Benchmarking 12 leading VLMs reveals pronounced gaps in fine‑grained perception and factual grounding. Open‑sourced models trail after proprietary ones by a wide margin. Simple fine‑tuning on AgBase boosts open-sourced model performance on challenging OEQs for up to 11.6\% on average, narrowing this gap and also motivating future research to propose better strategies in knowledge extraction and distillation from AgBase. We hope AgMMU stimulates research on domain‑specific knowledge integration and trustworthy decision support in agriculture AI development.

Large Language Models (LLMs) have demonstrated notable capabilities across financial tasks, including financial report summarization, earnings call transcript analysis, and asset classification. However, their real-world effectiveness in managing complex fund investment remains inadequately assessed. A fundamental limitation of existing benchmarks for evaluating LLM-driven trading strategies is their reliance on historical back-testing, inadvertently enabling LLMs to "time travel"—leveraging future information embedded in their training corpora, thus resulting in possible information leakage and overly optimistic performance estimates. To address this issue, we introduce DeepFund, a live fund benchmark tool designed to rigorously evaluate LLM in real-time market conditions. Utilizing a multi-agent architecture, DeepFund connects directly with real-time stock market data—specifically data published after each model’s pretraining cutoff—to ensure fair and leakage-free evaluations. Empirical tests on nine flagship LLMs from leading global institutions across multiple investment dimensions—including ticker-level analysis, investment decision-making, portfolio management, and risk control—reveal significant practical challenges. Notably, even cutting-edge models such as DeepSeek-V3 and Claude-3.7-Sonnet incur net trading losses within DeepFund real-time evaluation environment, underscoring the present limitations of LLMs for active fund management. Our code is available at https://github.com/HKUSTDial/DeepFund.

Recent reports claim that large language models (LLMs) now outperform elite humans in competitive programming. Drawing on knowledge from a group of medalists in international algorithmic contests, we revisit this claim, examining how LLMs differ from human experts and where limitations still remain. We introduce LiveCodeBench Pro, a benchmark composed of problems from Codeforces, ICPC, and IOI that are continuously updated to reduce the likelihood of data contamination. A team of Olympiad medalists annotates every problem for algorithmic categories and conducts a line-by-line analysis of failed model-generated submissions. Using this new data and benchmark, we find that frontier models still have significant limitations: without external tools, the best model achieves only 53\% pass@1 on medium-difficulty problems and 0\% on hard problems, domains where expert humans still excel. We also find that LLMs succeed at implementation-heavy problems but struggle with nuanced algorithmic reasoning and complex case analysis, often generating confidently incorrect justifications. High performance appears largely driven by implementation precision and tool augmentation, not superior reasoning. LiveCodeBench Pro thus highlights the significant gap to human grandmaster levels, while offering fine-grained diagnostics to steer future improvements in code-centric LLM reasoning.

We introduce BikeBench, an engineering design benchmark for evaluating generative models on problems with multiple real-world objectives and constraints. As generative AI's reach continues to grow, evaluating its capability to understand physical laws, human guidelines, and hard constraints grows increasingly important. Engineering product design lies at the intersection of these difficult tasks, providing new challenges for AI capabilities. BikeBench evaluates AI models' capabilities to generate bicycle designs that not only resemble the dataset, but meet specific performance objectives and constraints. To do so, BikeBench quantifies a variety of human-centered and multiphysics performance characteristics, such as aerodynamics, ergonomics, structural mechanics, human-rated usability, and similarity to subjective text or image prompts. Supporting the benchmark are several datasets of simulation results, a dataset of 10,000 human-rated bicycle assessments, and a synthetically generated dataset of 1.6M designs, each with a parametric, CAD/XML, SVG, and PNG representation. BikeBench is uniquely configured to evaluate tabular generative models, large language models (LLMs), design optimization, and hybrid algorithms side-by-side. Our experiments indicate that LLMs and tabular generative models fall short of hybrid GenAI+optimization algorithms in design quality, constraint satisfaction, and similarity scores, suggesting significant room for improvement. We hope that BikeBench, a first-of-its-kind benchmark, will help catalyze progress in generative AI for constrained multi-objective engineering design problems. We provide code, data, an interactive leaderboard, and other resources at https://github.com/Lyleregenwetter/BikeBench.

We present MGE-LDM, a unified latent diffusion framework for simultaneous music generation, source imputation, and query-driven source separation. Unlike prior approaches constrained to fixed instrument classes, MGE-LDM learns a joint distribution over full mixtures, submixtures, and individual stems within a single compact latent diffusion model. At inference, MGE-LDM enables (1) complete mixture generation, (2) partial generation (i.e., source imputation), and (3) text-conditioned extraction of arbitrary sources. By formulating both separation and imputation as conditional inpainting tasks in the latent space, our approach supports flexible, class-agnostic manipulation of arbitrary instrument sources. Notably, MGE-LDM can be trained jointly across heterogeneous multi-track datasets (e.g., Slakh2100, MUSDB18, MoisesDB) without relying on predefined instrument categories.

Rectilinear Steiner Minimum Tree (RSMT) is widely used in Very Large Scale Integration (VLSI) and aims at connecting a set of pins using rectilinear edges while minimizing wirelength. Recently, learning-based methods have been explored to tackle this problem effectively. However, existing methods either suffer from excessive exploration of the search space or rely on heuristic combinations that compromise effectiveness and efficiency, and this limitation becomes notably exacerbated when extended to the obstacle-avoiding RSMT (OARSMT). To address this, we propose OAREST, a reinforcement learning-based framework for constructing an Obstacle-Avoiding Rectilinear Edge Sequence (RES) Tree. We theoretically establish the optimality of RES in obstacle-avoiding scenarios, which forms the foundation of our approach. Leveraging this theoretical insight, we introduce a dynamic masking strategy that supports parallel training across varying numbers of pins and extends to obstacles during inference. Empirical evaluations on both synthetic and real-world benchmarks show superior effectiveness and efficiency for RSMT and OARSMT problems, particularly in handling obstacles without training on them. Code available: https://github.com/Thinklab-SJTU/EDA-AI/.

LLM-based agent systems are emerging as a new software paradigm and have been widely adopted across diverse domains such as medicine, robotics, and programming. However, maintaining these systems requires substantial effort, as they are inevitably prone to bugs and continually evolve to meet changing external requirements. Therefore, automatically resolving agent issues (i.e.,bug reports or feature requests) is a crucial and challenging task. While recent software engineering (SE) agents (e.g., SWE-agent) have shown promise in addressing issues in traditional software systems, it remains unclear how effectively they can resolve real-world issues in agent systems, which differ significantly from traditional software. To fill this gap, we first manually analyze 201 real-world agent issues and identify common categories of agent issues. We then spend 500 person-hours constructing AgentIssue-bench, a reproducible benchmark comprising 50 agent issue resolution tasks (each with an executable environment and failure-triggering tests). We further evaluate state-of-the-art SE agents on AgentIssue-bench and reveal their limited effectiveness (.e., with only 0.67% - 4.67% resolution rates). These results underscore the unique challenges of maintaining agent systems compared to traditional software, highlighting the need for further research to develop advanced SE agents for resolving agent issues.

Recommenders aim to rank items from a discrete item corpus in line with user interests, yet suffer from extremely sparse user preference data. Recent advances in diffusion models have inspired diffusion-based recommenders, which alleviate sparsity by injecting noise during a forward process to prevent collapse of perturbed preference distributions. However, current diffusion‑based recommenders predominantly rely on continuous Gaussian noise, which is intrinsically mismatched with the discrete nature of user preference data in recommendation. In this paper, building upon recent advances in discrete diffusion, we propose \textbf{PreferGrow}, a discrete diffusion-based recommender modeling preference ratios by fading and growing user preferences over the discrete item corpus. PreferGrow differs from existing diffusion-based recommenders in three core aspects: (1) Discrete modeling of preference ratios: PreferGrow models relative preference ratios between two items, where a positive value indicates a more preferred one over another less preferred. This formulation aligns naturally with the discrete and ranking-oriented nature of recommendation tasks. (2) Perturbing via preference fading: Instead of injecting continuous noise, PreferGrow fades user preferences by replacing the preferred item with alternatives---physically akin to negative sampling---thereby eliminating the need for any prior noise assumption. (3) Preference reconstruction via growing: PreferGrow reconstructs user preferences by iteratively growing the preference signal from the estimated ratios. We further provide theoretical analysis showing that PreferGrow preserves key properties of discrete diffusion processes. PreferGrow provides a well-defined matrix‑based formulation for discrete diffusion-based recommendation and empirically outperforms existing diffusion‑based recommenders across five benchmark datasets, underscoring its superior effectiveness. Our codes are available at \url{https://anonymous.4open.science/r/PreferGrow_Commit-2259/}.

Scaling up executable code data is significant for improving language models’ software engineering capability. The intricate nature of the process makes it labor-intensive, time-consuming and expert-knowledge-dependent to build a large number of executable code repositories, limiting the scalability of existing work based on running tests. The primary bottleneck lies in the automated building of test environments for different repositories, which is an essential yet underexplored task. To mitigate the gap, we introduce Repo2Run, the first LLM-based agent aiming at automating the building of executable test environments for any repositories at scale. Specifically, given a code repository, Repo2Run iteratively builds the Docker image, runs unit tests based on the feedback of the building, and synthesizes the Dockerfile until the entire pipeline is executed successfully. The resulting Dockerfile can then be used to create Docker container environments for running code and tests. We created a benchmark containing 420 Python repositories with unit tests for evaluation. The results illustrate that Repo2Run achieves an 86.0% success rate, outperforming SWE-agent by 77.0%. The resources of Repo2Run are available at https://github.com/bytedance/Repo2Run.

Formal reasoning and automated theorem proving constitute a challenging subfield of machine learning, in which machines are tasked with proving mathematical theorems using formal languages like Lean. A formal verification system can check whether a formal proof is correct or not almost instantaneously, but generating a completely correct formal proof with large language models (LLMs) remains a formidable task. The usual approach in the literature is to prompt the LLM many times (up to several thousands) until one of the generated proofs passes the verification system. In this work, we present APOLLO (Automated PrOof repair viaLLM and Lean cOllaboration), a modular, model‑agnostic agentic framework that combines the strengths of the Lean compiler with an LLM’s reasoning abilities to achieve better proof‐generation results at a low token and sampling budgets. Apollo directs a fully automated process in which the LLM generates proofs for theorems, a set of agents analyze the proofs, fix the syntax errors, identify the mistakes in the proofs using Lean, isolate failing sub‑lemmas, utilize automated solvers, and invoke an LLM on each remaining goal with a low top‑K budget. The repaired sub‑proofs are recombined and reverified, iterating up to a user‑controlled maximum number of attempts. On the miniF2F benchmark, we establish a new state‑of‑the‑art accuracy of 84.9% among sub 8B‑parameter models (as of August 2025) while keeping the sampling budget below one hundred. Moreover, Apollo raises the state‑of‑the‑art accuracy for Goedel‑Prover‑SFT to 65.6% while cutting sample complexity from 25,600 to a few hundred. General‑purpose models (o3‑mini, o4‑mini) jump from 3–7% to over 40% accuracy. Our results demonstrate that targeted, compiler‑guided repair of LLM outputs yields dramatic gains in both efficiency and correctness, suggesting a general paradigm for scalable automated theorem proving. The codebase is available at https://github.com/aziksh-ospanov/APOLLO

Manhattan representations, defined by axis-aligned, orthogonal structures, are widely used in vision, robotics, and semiconductor design for their geometric regularity and algorithmic simplicity. In integrated circuit (IC) design, Manhattan geometry is key for routing, design rule checking, and lithographic manufacturability. However, as feature sizes shrink, optical system distortions lead to inconsistency between intended layout and printed wafer. Although Inverse Lithography Technology(ILT) is proposed to compensates these effects, learning-based ILT methods, while achieving high simulation fidelity, often generate curvilinear masks on continuous pixel grids, violating Manhattan constraints. Therefore, we propose TokMan, the first framework to formulate mask optimization as a discrete, structure-aware sequence modeling task. Our method leverages a Diffusion Transformer to tokenize layouts into discrete geometric primitives with polygon-wise dependencies and denoise Manhattan-aligned point sequences corrupted by optical proximity effects, while ensuring binary, manufacturable masks. Trained with self-supervised lithographic feedback through differentiable simulation and refined with ILT post-processing, TokMan achieves state-of-the-art fidelity, runtime efficiency, and strict manufacturing compliance on a large-scale dataset of IC layouts.

Motivated by the success of general‑purpose large language models (LLMs) in software patching, recent works started to train specialized patching models. Most works trained one model to handle the end‑to‑end patching pipeline (including issue localization, patch generation, and patch validation). However, it is hard for a small model to handle all tasks, as different sub-tasks have different workflows and require different expertise. As such, by using a 70 billion model, SOTA methods can only reach up to 41% resolved rate on SWE-bench-Verified. Motivated by the collaborative nature, we propose Co-PatcheR, the first collaborative patching system with small and specialized reasoning models for individual components. Our key technique novelties are the specific task designs and training recipes. First, we train a model for localization and patch generation. Our localization pinpoints the suspicious lines through a two-step procedure, and our generation combines patch generation and critique. We then propose a hybrid patch validation that includes two models for crafting issue-reproducing test cases with and without assertions and judging patch correctness, followed by a majority vote-based patch selection. Through extensive evaluation, we show that Co-PatcheR achieves 46% resolved rate on SWE-bench-Verified with only 3 x 14B models. This makes Co-PatcheR the best patcher with specialized models, requiring the least training resources and the smallest models. We conduct a comprehensive ablation study to validate our recipes, as well as our choice of training data number, model size, and testing-phase scaling strategy.

Contrastive learning (CL) is a prevalent technique for training embedding models, which pulls semantically similar examples (positives) closer in the representation space while pushing dissimilar ones (negatives) further apart. A key source of negatives are "in-batch" examples, i.e., positives from other examples in the batch. Effectiveness of such models is hence strongly influenced by the size and quality of training batches. In this work, we propose Breaking the Batch Barrier (B3), a novel batch construction strategy designed to curate high-quality batches for CL. Our approach begins by using a pretrained teacher embedding model to rank all examples in the dataset, from which a sparse similarity graph is constructed. A community detection algorithm is then applied to this graph to identify clusters of examples that serve as strong negatives for one another. The clusters are then used to construct batches that are rich in in-batch negatives. Empirical results on the MMEB multimodal embedding benchmark (36 tasks) demonstrate that our method sets a new state of the art, outperforming previous best methods by +1.3 and +2.9 points at the 7B and 2B model scales, respectively. Notably, models trained with B3 surpass existing state-of-the-art results even with a batch size as small as 64, which is 4–16× smaller than that required by other methods. Moreover, experiments show that B3 generalizes well across domains and tasks, maintaining strong performance even when trained with considerably weaker teachers.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning representations without labeled data. Most SSL approaches rely on strong, well-established, handcrafted data augmentations to generate diverse views for representation learning. However, designing such augmentations requires domain-specific knowledge and implicitly imposes representational invariances on the model, which can limit generalization. In this work, we propose an unsupervised representation learning method that replaces augmentations by generating views using orthonormal bases and overcomplete frames. We show that embeddings learned from orthonormal and overcomplete spaces reside on distinct manifolds, shaped by the geometric biases introduced by representing samples in different spaces. By jointly leveraging the complementary geometry of these distinct manifolds, our approach achieves superior performance without artificially increasing data diversity through strong augmentations. We demonstrate the effectiveness of our method on nine datasets across five temporal sequence tasks, where signal-specific characteristics make data augmentations particularly challenging. Without relying on augmentation-induced diversity, our method achieves performance gains of up to 15--20\% over existing self-supervised approaches. Source code: \url{https://github.com/eth-siplab/Learning-with-FrameProjections}

Graph embeddings play a critical role in graph representation learning, allowing machine learning models to explore and interpret graph-structured data. However, existing methods often rely on opaque, high-dimensional embeddings, limiting interpretability and practical visualization. In this work, we introduce Topological Evolution Rate (TopER), a novel, low-dimensional embedding approach grounded in topological data analysis. TopER simplifies a key topological approach, Persistent Homology, by calculating the evolution rate of graph substructures, resulting in intuitive and interpretable visualizations of graph data. This approach not only enhances the exploration of graph datasets but also delivers competitive performance in graph clustering and classification tasks. Our TopER-based models achieve or surpass state-of-the-art results across molecular, biological, and social network datasets in tasks such as classification, clustering, and visualization.

According to Algorithmic Information Theory (AIT), intelligent representations compress data into the shortest possible program while remaining predictive of its content—exhibiting low Kolmogorov Complexity (KC). In contrast, most visual representation learning systems assign fixed-length representations to all inputs, ignoring variations in complexity or familiarity. Recent adaptive tokenization methods address this by allocating variable-length representations but typically require test-time search over multiple hypotheses to identify the most predictive one. Inspired by KC principles, we propose a one-shot adaptive tokenizer, KARL, that predicts the appropriate number of tokens for an image in a single forward pass, halting once its approximate KC is reached. The token count serves as a proxy for the minimum description length. KARL performs comparably to recent adaptive tokenizers while operating in a one-pass manner. Additionally, we present a conceptual study showing a correlation between adaptive tokenization and core ideas from AIT. We demonstrate that adaptive tokenization not only aligns with KC but also reveals empirical signals approximating AIT concepts such as sophistication and logical depth. Finally, we analyze predicted image complexity and interestingness across axes such as structure vs. noise and in-distribution vs. out-of-distribution familiarity, highlighting alignment with human annotations.

Joint-embedding self-supervised learning (SSL) commonly relies on transformations such as data augmentation and masking to learn visual representations, a task achieved by enforcing invariance or equivariance with respect to these transformations applied to two views of an image. This dominant two-view paradigm in SSL often limits the flexibility of learned representations for downstream adaptation by creating performance trade-offs between high-level invariance-demanding tasks such as image classification and more fine-grained equivariance-related tasks. In this work, we propose $\textit{seq-JEPA}$, a world modeling framework that introduces architectural inductive biases into joint-embedding predictive architectures to resolve this trade-off. Without relying on dual equivariance predictors or loss terms, seq-JEPA simultaneously learns two architecturally segregated representations: one equivariant to specified transformations and another invariant to them. To do so, our model processes short sequences of different views (observations) of inputs. Each encoded view is concatenated with an embedding of the relative transformation (action) that produces the next observation in the sequence. These view-action pairs are passed through a transformer encoder that outputs an aggregate representation. A predictor head then conditions this aggregate representation on the upcoming action to predict the representation of the next observation. Empirically, seq-JEPA demonstrates strong performance on both equivariant and invariant benchmarks without sacrificing one for the other. Furthermore, it excels at tasks that inherently require aggregating a sequence of observations, such as path integration across actions and predictive learning across eye movements.

Learning object-level, structured representations is widely regarded as a key to better generalization in vision and underpins the design of next-generation Pre-trained Vision Models (PVMs). Mainstream Object-Centric Learning (OCL) methods adopt Slot Attention or its variants to iteratively aggregate objects' super-pixels into a fixed set of query feature vectors, termed slots. However, their reliance on a static slot count leads to an object being represented as multiple parts when the number of objects varies. We introduce MetaSlot, a plug-and-play Slot Attention variant that adapts to variable object counts. MetaSlot (i) maintains a codebook that holds prototypes of objects in a dataset by vector-quantizing the resulting slot representations; (ii) removes duplicate slots from the traditionally aggregated slots by quantizing them with the codebook; and (iii) injects progressively weaker noise into the Slot Attention iterations to accelerate and stabilize the aggregation. MetaSlot is a general Slot Attention variant that can be seamlessly integrated into existing OCL architectures. Across multiple public datasets and tasks--including object discovery and recognition--models equipped with MetaSlot achieve significant performance gains and markedly interpretable slot representations, compared with existing Slot Attention variants. The code is available at https://github.com/lhj-lhj/MetaSlot.

What is the shortest path between two data points lying in a high-dimensional space? While the answer is trivial in Euclidean geometry, it becomes significantly more complex when the data lies on a curved manifold—requiring a Riemannian metric to describe the space's local curvature. Estimating such a metric, however, remains a major challenge in high dimensions. In this work, we propose a method for deriving Riemannian metrics directly from pretrained Energy-Based Models (EBMs)—a class of generative models that assign low energy to high-density regions. These metrics define spatially varying distances, enabling the computation of geodesics—shortest paths that follow the data manifold’s intrinsic geometry. We introduce two novel metrics derived from EBMs and show that they produce geodesics that remain closer to the data manifold and exhibit lower curvature distortion, as measured by alignment with ground-truth trajectories. We evaluate our approach on increasingly complex datasets: synthetic datasets with known data density, rotated character images with interpretable geometry, and high-resolution natural images embedded in a pretrained VAE latent space. Our results show that EBM-derived metrics consistently outperform established baselines, especially in high-dimensional settings. Our work is the first to derive Riemannian metrics from EBMs, enabling data-aware geodesics and unlocking scalable, geometry-driven learning for generative modeling and simulation.

Audio is a critical component of multimodal perception, and any truly intelligent system must demonstrate a wide range of auditory capabilities. These capabilities include transcription, classification, retrieval, reasoning, segmentation, clustering, reranking, and reconstruction. Fundamentally, each task involves transforming a raw audio signal into a meaningful 'embedding'—be it a single vector, a sequence of continuous or discrete representations, or another structured form—which then serves as the basis for generating the task's final response. To accelerate progress towards robust machine auditory intelligence, we present the Massive Sound Embedding Benchmark (MSEB): an extensible framework designed to evaluate the auditory components of any multimodal system. In its first release, MSEB offers a comprehensive suite of eight core tasks, with more planned for the future, supported by diverse datasets, including the new, large-scale Simple Voice Questions (SVQ) dataset. Our initial experiments establish clear performance headrooms, highlighting the significant opportunity to improve real-world multimodal experiences where audio is a core signal. We encourage the research community to use MSEB to assess their algorithms and contribute to its growth. The library is publicly hosted at https://github.com/google-research/mseb.

Causality in time series can be challenging to determine, especially in the presence of non-linear dependencies. Granger causality helps analyze potential relationships between variables, thereby offering a method to determine whether one time series can predict—Granger cause—future values of another. Although successful, Granger causal methods still struggle with capturing long-range relations between variables. To this end, we leverage the recently successful Extended Long Short-Term Memory (xLSTM) architecture and propose Granger causal xLSTMs (GC-xLSTM). It first enforces sparsity between the time series components by using a novel dynamic loss penalty on the initial projection. Specifically, we adaptively improve the model and identify sparsity candidates. Our joint optimization procedure then ensures that the Granger causal relations are recovered robustly. Our experimental evaluation on six diverse datasets demonstrates the overall efficacy of GC-xLSTM.

Estimating treatment effects is crucial for personalized decision-making in medicine, but this task faces unique challenges in clinical practice. At training time, models for estimating treatment effects are typically trained on well-structured medical datasets that contain detailed patient information. However, at inference time, predictions are often made using textual descriptions (e.g., descriptions with self-reported symptoms), which are incomplete representations of the original patient information. In this work, we make three contributions. (1) We show that the discrepancy between the data available during training time and inference time can lead to biased estimates of treatment effects. We formalize this issue as an \emph{inference time text confounding} problem, where confounders are fully observed during training time but only partially available through text at inference time. (2) To address this problem, we propose a novel framework for estimating treatment effects that explicitly accounts for inference time text confounding. Our framework leverages large language models (LLMs) together with a custom doubly robust learner to mitigate biases caused by the inference time text confounding. (3) Through a series of experiments, we demonstrate the effectiveness of our framework in real-world applications.

Gradient boosting is widely popular due to its flexibility and predictive accuracy. However, statistical inference and uncertainty quantification for gradient boosting remain challenging and under-explored. We propose a unified framework for statistical inference in gradient boosting regression. Our framework integrates dropout or parallel training with a recently proposed regularization procedure called Boulevard that allows for a central limit theorem (CLT) for boosting. With these enhancements, we surprisingly find that \textit{increasing} the dropout rate and the number of trees grown in parallel at each iteration substantially enhances signal recovery and overall performance. Our resulting algorithms enjoy similar CLTs, which we use to construct built-in confidence intervals, prediction intervals, and rigorous hypothesis tests for assessing variable importance in only $O(nd^2)$ time with the Nyström method. Numerical experiments verify the asymptotic normality and demonstrate that our algorithms perform well, do not require early stopping, interpolate between regularized boosting and random forests, and confirm the validity of their built-in statistical inference procedures.

We study the problem of estimating the average treatment effect (ATE) in adaptive experiments where treatment can only be encouraged—rather than directly assigned—via a binary instrumental variable. Building on semiparametric efficiency theory, we derive the efficiency bound for ATE estimation under arbitrary, history-dependent instrument-assignment policies, and show it is minimized by a variance-aware allocation rule that balances outcome noise and compliance variability. Leveraging this insight, we introduce AMRIV—an Adaptive, Multiply-Robust estimator for Instrumental-Variable settings with variance-optimal assignment. AMRIV pairs (i) an online policy that adaptively approximates the optimal allocation with (ii) a sequential, influence-function–based estimator that attains the semiparametric efficiency bound while retaining multiply-robust consistency. We establish asymptotic normality, explicit convergence rates, and anytime-valid asymptotic confidence sequences that enable sequential inference. Finally, we demonstrate the practical effectiveness of our approach through empirical studies, showing that adaptive instrument assignment, when combined with the AMRIV estimator, yields improved efficiency and robustness compared to existing baselines.

In this work, we prove that agents capable of adapting to distribution shifts must have learned the causal model of their environment even in the presence of mediation. This term describes situations where an agent's actions affect its environment, a dynamic common to most real-world settings. For example, a robot in an industrial plant might interact with tools, move through space, and transform products to complete its task. We introduce an algorithm for eliciting causal knowledge from robust agents using optimal policy oracles, with the flexibility to incorporate prior causal knowledge. We further demonstrate its effectiveness in mediated single-agent scenarios and multi-agent environments. We identify conditions under which the presence of a single robust agent is sufficient to recover the full causal model and derive optimal policies for other agents in the same environment. Finally, we show how to apply these results to sequential decision-making tasks modeled as Partially Observable Markov Decision Processes (POMDPs).

In many scientific experiments, the data annotating cost constraints the pace for testing novel hypotheses. Yet, modern machine learning pipelines offer a promising solution—provided their predictions yield correct conclusions. We focus on Prediction-Powered Causal Inferences (PPCI), i.e., estimating the treatment effect in an unlabeled target experiment, relying on training data with the same outcome annotated but potentially different treatment or effect modifiers. We first show that conditional calibration guarantees valid PPCI at population level. Then, we introduce a sufficient representation constraint transferring validity across experiments, which we propose to enforce in practice in Deconfounded Empirical Risk Minimization, our new model-agnostic training objective. We validate our method on synthetic and real-world scientific data, solving impossible problem instances for Empirical Risk Minimization even with standard invariance constraints. In particular, for the first time, we achieve valid causal inference on a scientific experiment with complex recording and no human annotations, fine-tuning a foundational model on our similar annotated experiment.

A fundamental challenge in the empirical sciences involves uncovering causal structure through observation and experimentation. Causal discovery entails linking the conditional independence (CI) invariances in observational data to their corresponding graphical constraints via d-separation. In this paper, we consider a general setting where we have access to data from multiple experimental distributions resulting from hard interventions, as well as potentially from an observational distribution. By comparing different interventional distributions, we propose a set of graphical constraints that are fundamentally linked to Pearl's do-calculus within the framework of hard interventions. These graphical constraints associate each graphical structure with a set of interventional distributions that are consistent with the rules of do-calculus. We characterize the interventional equivalence class of causal graphs with latent variables and introduce a graphical representation that can be used to determine whether two causal graphs are interventionally equivalent, i.e., whether they are associated with the same family of hard interventional distributions, where the elements of the family are indistinguishable using the invariances from do-calculus. We also propose a learning algorithm to integrate multiple datasets from hard interventions, introducing new orientation rules. The learning objective is a tuple of augmented graphs which entails a set of causal graphs. We also prove the soundness of the proposed algorithm.

We consider the problem of estimating a causal effect in a multi-domain setting. The causal effect of interest is confounded by an unobserved confounder and can change between the different domains. We assume that we have access to a proxy of the hidden confounder and that all variables are discrete or categorical. We propose methodology to estimate the causal effect in the target domain, where we assume to observe only the proxy variable. Under these conditions, we prove identifiability (even when treatment and response variables are continuous). We introduce two estimation techniques, prove consistency, and derive confidence intervals. The theoretical results are supported by simulation studies and a real-world example studying the causal effect of website rankings on consumer choices.

Performative predictions are forecasts which influence the outcomes they aim to predict, undermining the existence of correct forecasts and standard methods of elicitation and estimation. We show that conditioning forecasts on covariates that separate them from the outcome renders the target distribution forecast-invariant, guaranteeing well-posedness of the forecasting problem. However, even under this condition, classical proper scoring rules fail to elicit correct forecasts. We prove a general impossibility result and identify two solutions: (i) in decision-theoretic settings, elicitation of correct and incentive-compatible forecasts is possible if forecasts are separating; (ii) scoring with unbiased estimates of the divergence between the forecast and the induced distribution of the target variable yields correct forecasts. Applying these insights to parameter estimation, conditional forecasts and proper scoring rules enable performatively stable estimation of performatively correct parameters, resolving the issues raised by Perdomo et al. (2020). Our results expose fundamental limits of classical forecast evaluation and offer new tools for reliable and accurate forecasting in performative settings.

Causal discovery for dynamical systems poses a major challenge in fields where active interventions are infeasible. Most methods used to investigate these systems and their associated benchmarks are tailored to deterministic, low-dimensional and weakly nonlinear time-series data. To address these limitations, we present CausalDynamics, a large-scale benchmark and extensible data generation framework to advance the structural discovery of dynamical causal models. Our benchmark consists of true causal graphs derived from thousands of both linearly and nonlinearly coupled ordinary and stochastic differential equations as well as two idealized climate models. We perform a comprehensive evaluation of state-of-the-art causal discovery algorithms for graph reconstruction on systems with noisy, confounded, and lagged dynamics. CausalDynamics consists of a plug-and-play, build-your-own coupling workflow that enables the construction of a hierarchy of physical systems. We anticipate that our framework will facilitate the development of robust causal discovery algorithms that are broadly applicable across domains while addressing their unique challenges. We provide a user-friendly implementation and documentation on https://kausable.github.io/CausalDynamics.

Many machine learning tasks can benefit from external knowledge. Large knowledge graphs store such knowledge, and embedding methods can be used to distill it into ready-to-use vector representations for downstream applications. For this purpose, current models have however two limitations: they are primarily optimized for link prediction, via local contrastive learning, and their application to the largest graphs requires significant engineering effort due to GPU memory limits. To address these, we introduce SEPAL: a Scalable Embedding Propagation ALgorithm for large knowledge graphs designed to produce high-quality embeddings for downstream tasks at scale. The key idea of SEPAL is to ensure global embedding consistency by optimizing embeddings only on a small core of entities, and then propagating them to the rest of the graph with message passing. We evaluate SEPAL on 7 large-scale knowledge graphs and 46 downstream machine learning tasks. Our results show that SEPAL significantly outperforms previous methods on downstream tasks. In addition, SEPAL scales up its base embedding model, enabling fitting huge knowledge graphs on commodity hardware. Our code is available at: .

Despite their consistent performance improvements, cross-modal retrieval models (e.g., CLIP) show degraded performances with retrieving keys composed of fused image-text modality (e.g., Wikipedia pages with both images and text). To address this critical challenge, multimodal retrieval has been recently explored to develop a unified single retrieval model capable of retrieving keys across diverse modality combinations. A common approach involves constructing new composed sets of image-text triplets (e.g., retrieving a pair of image and text given a query image). However, such an approach requires careful curation to ensure the dataset quality and fails to generalize to unseen modality combinations. To overcome these limitations, this paper proposes Generalized Contrastive Learning (GCL), a novel loss formulation that improves multimodal retrieval performance without the burdensome need for new dataset curation. Specifically, GCL operates by enforcing contrastive learning across all modalities within a mini-batch, utilizing existing image-caption paired datasets to learn a unified representation space. We demonstrate the effectiveness of GCL by showing consistent performance improvements on off-the-shelf multimodal retrieval models (e.g., VISTA, CLIP, and TinyCLIP) using the M-BEIR, MMEB, and CoVR benchmarks.

High-dimensional data often exhibit hierarchical structures in both modes: samples and features. Yet, most existing approaches for hierarchical representation learning consider only one mode at a time. In this work, we propose an unsupervised method for jointly learning hierarchical representations of samples and features via Tree-Wasserstein Distance (TWD). Our method alternates between the two data modes. It first constructs a tree for one mode, then computes a TWD for the other mode based on that tree, and finally uses the resulting TWD to build the second mode’s tree. By repeatedly alternating through these steps, the method gradually refines both trees and the corresponding TWDs, capturing meaningful hierarchical representations of the data. We provide a theoretical analysis showing that our method converges. We show that our method can be integrated into hyperbolic graph convolutional networks as a pre-processing technique, improving performance in link prediction and node classification tasks. In addition, our method outperforms baselines in sparse approximation and unsupervised Wasserstein distance learning tasks on word-document and single-cell RNA-sequencing datasets.

Vehicle GPS trajectories provide valuable movement information that supports various downstream tasks and applications. A desirable trajectory learning model should be able to transfer across regions and tasks without retraining, avoiding the need to maintain multiple specialized models and subpar performance with limited training data. However, each region has its unique spatial features and contexts, which are reflected in vehicle movement patterns and are difficult to generalize. Additionally, transferring across different tasks faces technical challenges due to the varying input-output structures required for each task. Existing efforts towards transferability primarily involve learning embedding vectors for trajectories, which perform poorly in region transfer and require retraining of prediction modules for task transfer. To address these challenges, we propose $\textit{TransferTraj}$, a vehicle GPS trajectory learning model that excels in both region and task transferability. For region transferability, we introduce RTTE as the main learnable module within TransferTraj. It integrates spatial, temporal, POI, and road network modalities of trajectories to effectively manage variations in spatial context distribution across regions. It also introduces a TRIE module for incorporating relative information of spatial features and a spatial context MoE module for handling movement patterns in diverse contexts. For task transferability, we propose a task-transferable input-output scheme that unifies the input-output structure of different tasks into the masking and recovery of modalities and trajectory points. This approach allows TransferTraj to be pre-trained once and transferred to different tasks without retraining. We conduct extensive experiments on three real-world vehicle trajectory datasets under various transfer settings, including task transfer, zero-shot region transfer, and few-shot region transfer. Experimental results demonstrate that TransferTraj significantly outperforms state-of-the-art baselines in different scenarios, validating its effectiveness in region and task transfer. Code is available at https://github.com/wtl52656/TransferTraj.

Unmanned Aerial Vehicles (UAVs) are evolving into language-interactive platforms, enabling more intuitive forms of human-drone interaction. While prior works have primarily focused on high-level planning and long-horizon navigation, we shift attention to language-guided fine-grained trajectory control, where UAVs execute short-range, reactive flight behaviors in response to language instructions. We formalize this problem as the Flying-on-a-Word (Flow) task and introduce UAV imitation learning as an effective approach. In this framework, UAVs learn fine-grained control policies by mimicking expert pilot trajectories paired with atomic language instructions. To support this paradigm, we present UAV-Flow, the first real-world benchmark for language-conditioned, fine-grained UAV control. It includes a task formulation, a large-scale dataset collected in diverse environments, a deployable control framework, and a simulation suite for systematic evaluation. Our design enables UAVs to closely imitate the precise, expert-level flight trajectories of human pilots and supports direct deployment without sim-to-real gap. We conduct extensive experiments on UAV-Flow, benchmarking VLN and VLA paradigms. Results show that VLA models are superior to VLN baselines and highlight the critical role of spatial grounding in the fine-grained Flow setting.

Contrastive self-supervised learning based on point-wise comparisons has been widely studied for vision tasks. In the visual cortex of the brain, neuronal responses to distinct stimulus classes are organized into geometric structures known as neural manifolds. Accurate classification of stimuli can be achieved by effectively separating these manifolds, akin to solving a packing problem. We introduce Contrastive Learning As Manifold Packing (CLAMP), a self-supervised framework that recasts representation learning as a manifold packing problem. CLAMP introduces a loss function inspired by the potential energy of short-range repulsive particle systems, such as those encountered in the physics of simple liquids and jammed packings. In this framework, each class consists of sub-manifolds embedding multiple augmented views of a single image. The sizes and positions of the sub-manifolds are dynamically optimized by following the gradient of a packing loss. This approach yields interpretable dynamics in the embedding space that parallel jamming physics, and introduces geometrically meaningful hyperparameters within the loss function. Under the standard linear evaluation protocol, which freezes the backbone and trains only a linear classifier, CLAMP achieves competitive performance with state-of-the-art self-supervised models. Furthermore, our analysis reveals that neural manifolds corresponding to different categories emerge naturally and are effectively separated in the learned representation space, highlighting the potential of CLAMP to bridge insights from physics, neural science, and machine learning.

Generative data augmentation (GDA) leverages generative models to enrich training sets with entirely new samples drawn from the modeled data distribution to achieve performance gains. However, the usage of the mighty contemporary diffusion models in GDA remains impractical: *i)* their thousand-step sampling loop inflates wall-time and energy cost per image augmentation; and *ii)* the divergence between synthetic and real distributions is unknown--classifiers trained on synthetic receive biased gradients. We propose DAR-GDA, a three-stage augmentation pipeline that unites model **D**istillation, **A**dversarial alignment, and importance **R**eweighting that makes diffusion-quality augmentation both fast and optimized for improving downstream learning outcomes. In particular, a teacher diffusion model is compressed into a one-step student via score distillation, slashing the time per-image cost by $>100\times$ while preserving FID. During this distillation (D), the student model additionally undergoes adversarial alignment (A) by receiving direct training signals against real images, supplementing the teacher's guidance to better match the true data distribution. The discriminator from this adversarial process inherently learns to assess the synthetic-to-real data gap. Its calibrated probabilistic outputs are then employed in reweighting (R) by importance weights that quantify the distributional gap and adjust the classification loss when training downstream models; we show that reweighting yields an unbiased stochastic estimator of the real-data risk, fostering training dynamics akin to those of genuine samples. Experiments validate DAR-GDA's synergistic design through progressive accuracy gains with each D-A-R stage. Our approach not only surpasses conventional non-foundation-model GDA baselines but also remarkably matches or exceeds the GDA performance of large, web-pretrained text-to-image models, despite using solely in-domain data. DAR-GDA thus offers diffusion-fidelity GDA samples efficiently, while correcting synthetic-to-real bias to benefit downstream tasks.

Compositional generalization—a key open challenge in modern machine learning—requires models to predict unknown combinations of known concepts. However, assessing compositional generalization remains a fundamental challenge due to the lack of standardized evaluation protocols and the limitations of current benchmarks, which often favor efficiency over rigor. At the same time, general-purpose vision architectures lack the necessary inductive biases, and existing approaches to endow them compromise scalability. As a remedy, this paper introduces: 1) a rigorous evaluation framework that unifies and extends previous approaches while reducing computational requirements from combinatorial to constant; 2) an extensive and modern evaluation on the status of compositional generalization in supervised vision backbones, training more than 5000 models; 3) Attribute Invariant Networks, a class of models establishing a new Pareto frontier in compositional generalization, achieving a 23.43% accuracy improvement over baselines while reducing parameter overhead from 600% to 16% compared to fully disentangled counterparts.

The modeling of samples of distributions is a major challenge since distributions do not form a vector space. While various approaches exist for univariate distributions, including transformations to a Hilbert space, far less is known about the multivariate case. We utilize a transformation approach to map multivariate distributions to a Hilbert space via a Wasserstein slicing method that is invertible. This approach combines functional data analysis tools, such as functional principal component analysis and modes of variation, with the facility to map back to interpretable distributions. We also provide convergence guarantees for the Hilbert space representations under a broad class of such transforms. The method is illustrated using joint systolic and diastolic blood pressure data.

Urban computing harnesses big data to decode complex urban dynamics and revolutionize location-based services. Traditional approaches have treated geospatial prediction tasks (e.g., estimating socio-economic indicators) and retrieval tasks (e.g., querying geographic objects) as isolated challenges, necessitating separate models with distinct training objectives. This fragmentation imposes significant computational burdens and limits cross-task synergy, despite advances in representation learning and multi-task foundation models. We present UrbanSparse, a pioneering framework that unifies geospatial prediction and retrieval through a novel sparse-dense representation architecture. By synergistically combining these tasks, UrbanSparse eliminates redundant systems while amplifying their mutual strengths. Our approach introduces two innovations: (1) Bloom filter-based sparse encodings that compress high-sparsity geographic queries and fine-grained text terms for retrieval effectiveness, and (2) a dense semantic codebook that captures granular urban features to boost prediction accuracy. A two-view contrastive learning mechanism further bridges urban objects, regions, and contexts. Experiments on real-world datasets demonstrate 25.16% gains in prediction accuracy and 20.76% improvements in retrieval precision over state-of-the-art baselines, alongside 65.97% faster training. These advantages position UrbanSparse as a scalable solution for large urban datasets. To our knowledge, this is the first unified framework bridging geospatial prediction and retrieval, opening new frontiers in data-driven urban intelligence.

Latent component identification from unknown nonlinear mixtures is a foundational challenge in machine learning, with applications in tasks such as self-supervised learning and causal representation learning. Prior work in nonlinear independent component analysis (nICA) has shown that auxiliary signals---such as weak supervision---can support identifiability of conditionally independent latent components. More recent approaches explore structural assumptions, like sparsity in the Jacobian of the mixing function, to relax such requirements. In this work, we introduce Diverse Influence Component Analysis (DICA), a framework that exploits the convex geometry of the mixing function’s Jacobian. We propose a Jacobian Volume Maximization (J-VolMax) criterion, which enables latent component identification by encouraging diversity in their influence on the observed variables. Under suitable conditions, this approach achieves identifiability without relying on auxiliary information, latent component independence, or Jacobian sparsity assumptions. These results extend the scope of identifiability analysis and offer a complementary perspective to existing methods.

Contrastive learning has achieved remarkable success in self-supervised learning by pretraining a generalizable feature representation based on the augmentation invariance. Most existing approaches assume that different augmented views of the same instance (i.e., the positive pairs) remain semantically invariant. However, the augmentation results with varying extent may introduce semantic discrepancies or even content distortion, and thus the conventional (pseudo) supervision from augmentation invariance may lead to misguided learning objectives. In this paper, we propose a novel method called Contrastive Learning with Variable Similarity (CLVS) to accurately characterize the intrinsic similarity relationships between different augmented views. Our method dynamically adjusts the similarity based on the augmentation extent, and it ensures that strongly augmented views are always assigned lower similarity scores than weakly augmented ones. We provide a theoretical analysis to guarantee the effectiveness of the variable similarity in improving model generalizability. Extensive experiments demonstrate the superiority of our approach, achieving gains of 2.1\% on ImageNet-100 and 1.4\% on ImageNet-1k compared with the state-of-the-art methods.

Most existing multi-view clustering methods aim to generate a consensus partition across all views, based on the assumption that all views share the same sample arrangement. However, in real-world scenarios, the collected data across different views is often unsynchronized, making it difficult to ensure consistent sample correspondence between views. To address this issue, we propose a scalable sample-alignment-based multi-view clustering method, referred to as SSA-MVC. Specifically, we first employ a cluster-label matching (CLM) algorithm to select the view whose clustering labels best match those of the others as the benchmark view. Then, for each of the remaining views, we construct representations of non-aligned samples by computing their similarities with aligned samples. Based on these representations, we build a similarity graph between the non-aligned samples of each view and those in the benchmark view, which serves as the alignment criterion. This alignment criterion is then integrated into a late-fusion framework to enable clustering without requiring aligned samples. Notably, the learned sample alignment matrix can be used to enhance existing multi-view clustering methods in scenarios where sample correspondence is unavailable. The effectiveness of the proposed SSA-MVC algorithm is validated through extensive experiments conducted on eight real-world multi-view datasets.

Trees and the associated shortest-path tree metrics provide a powerful framework for representing hierarchical and combinatorial structures in data. Given an arbitrary metric space, its deviation from a tree metric can be quantified by Gromov’s $\delta$-hyperbolicity. Nonetheless, designing algorithms that bridge an arbitrary metric to its closest tree metric is still a vivid subject of interest, as most common approaches are either heuristical and lack guarantees, or perform moderately well. In this work, we introduce a novel differentiable optimization framework, coined DeltaZero, that solves this problem. Our method leverages a smooth surrogate for Gromov’s $\delta$-hyperbolicity which enables a gradient-based optimization, with a tractable complexity. The corresponding optimization procedure is derived from a problem with better worst case guarantees than existing bounds, and is justified statistically. Experiments on synthetic and real-world datasets demonstrate that our method consistently achieves state-of-the-art distortion.

Recent disentangled representation learning (DRL) methods heavily rely on factor-specific strategies—either learning objectives for attributes or model architectures for objects—to embed inductive biases. Such divergent approaches result in significant overhead when novel factors of variation do not align with prior assumptions, such as statistical independence or spatial exclusivity, or when multiple factors coexist, as practitioners must redesign architectures or objectives. To address this, we propose a compositional bias, a modular inductive bias decoupled from both objectives and architectures. Our key insight is that different factors obey distinct "recombination rules" in the data distribution: global attributes are mutually exclusive, e.g., a face has one nose, while objects share a common support (any subset of objects can co-exist). We therefore randomly remix latents according to factor-specific rules, i.e., a mixing strategy, and force the encoder to discover whichever factor structure the mixing strategy reflects through two complementary objectives: (i) a prior loss that ensures every remix decodes into a realistic image, and (ii) the compositional consistency loss introduced by Wiedemer et al., which aligns each composite image with its corresponding composite latent. Under this general framework, simply adjusting the mixing strategy enables disentanglement of attributes, objects, and even both, without modifying the objectives or architectures. Extensive experiments demonstrate that our method shows competitive performance in both attribute and object disentanglement, and uniquely achieves joint disentanglement of global style and objects. Code is available at https://github.com/whieya/Compositional-DRL.

Sample-wise learning curves plot performance versus training set size. They are useful for studying scaling laws and speeding up hyperparameter tuning and model selection. Learning curves are often assumed to be well-behaved: monotone (i.e. improving with more data) and convex. By constructing the Learning Curves Database 1.1 (LCDB 1.1), a large-scale database with high-resolution learning curves including more modern learners (CatBoost, TabNet, RealMLP, and TabPFN), we show that learning curves are less often well-behaved than previously thought. Using statistically rigorous methods, we observe significant ill-behavior in approximately 15% of the learning curves, almost twice as much as in previous estimates. We also identify which learners are to blame and show that specific learners are more ill-behaved than others. Additionally, we demonstrate that different feature scalings rarely resolve ill-behavior. We evaluate the impact of ill-behavior on downstream tasks, such as learning curve fitting and model selection, and find it poses significant challenges, underscoring the relevance and potential of LCDB 1.1 as a challenging benchmark for future research.

Nowadays deep models are required to be versatile due to the increasing realistic needs. Multi-task learning (MTL) offers an efficient way for this purpose to learn multiple tasks simultaneously with a single model. However, prior MTL solutions often focus on resolving conflicts and imbalances during optimization, which may not outperform simple linear scalarization strategies~\citep{xin2022current}. Instead of altering the optimization trajectory, this paper leverages mode connectivity to efficiently approach the Pareto front and identify the desired trade-off point. Unlike Pareto Front Learning (PFL), which aims to align with the entire Pareto front, we focus on effectively and efficiently exploring optimal trade-offs. However, three challenges persist: (1) the low-loss path can neither fully traverse trade-offs nor align with user preference due to its randomness, (2) commonly adopted Bézier curves in mode connectivity are ill-suited to navigating the complex loss landscapes of deep models, and (3) poor scalability to large-scale task scenarios. To address these challenges, we adopt non-uniform rational B-Splines (NURBS) to model mode connectivity, allowing for more flexible and precise curve optimization. Additionally, we introduce an order-aware objective to explore task loss trade-offs and employ a task grouping strategy to enhance scalability under massive task scenarios. Extensive experiments on key MTL datasets demonstrate that our proposed method, EXTRA (EXplore TRAde-offs), effectively identifies the desired point on the Pareto front and achieves state-of-the-art performance. EXTRA is also validated as a plug-and-play solution for mainstream MTL approaches.

Compilers, while essential, are notoriously complex systems that demand prohibitively expensive human expertise to develop and maintain. The recent advancements in Large Language Models (LLMs) offer a compelling new paradigm: Neural Compilation, which could potentially simplify compiler development for new architectures and facilitate the discovery of innovative optimization techniques. However, several critical obstacles impede its practical adoption. Firstly, a significant lack of dedicated benchmarks and robust evaluation methodologies hinders objective assessment and tracking of progress in the field. Secondly, systematically enhancing the reliability and performance of LLM-generated assembly remains a critical challenge. Addressing these challenges, this paper introduces NeuComBack, a novel benchmark dataset specifically designed for IR-to-assembly compilation. Leveraging this dataset, we first define a foundational Neural Compilation workflow and conduct a comprehensive evaluation of the capabilities of recent frontier LLMs on Neural Compilation, establishing new performance baselines. We further propose a self-evolving prompt optimization method that enables LLMs to iteratively evolve their internal prompt strategies by extracting insights from prior self-debugging traces, thereby enhancing their neural compilation capabilities. Experiments demonstrate that our method significantly improves both the functional correctness and the performance of LLM-generated assembly code. Compared to baseline prompts, the functional correctness rates improved from 44% to 64% on x8664 and from 36% to 58% on aarch64, respectively. More significantly, among the 16 correctly generated x8664 programs using our method, 14 (87.5%) surpassed clang-O3 performance. These consistent improvements across diverse architectures (x86_64 and aarch64) and program distributions (NeuComBack L1 and L2) validate our method's superiority over conventional approaches and its potential for broader adoption in low-level neural compilation.

Parameter generation has long struggled to match the scale of today's large vision and language models, curbing its broader utility. In this paper, we introduce Recurrent Diffusion for Large-Scale Parameter Generation (RPG), a novel framework that generates full neural network parameters—up to hundreds of millions—on a single GPU. Our approach first partitions a network's parameters into non-overlapping 'tokens', each corresponding to a distinct portion of the model. A recurrent mechanism then learns the inter-token relationships, producing 'prototypes' which serve as conditions for a diffusion process that ultimately synthesizes the full parameters. Across a spectrum of architectures and tasks—including ResNets, ConvNeXts and ViTs on ImageNet-1K and COCO, and even LoRA-based LLMs—RPG achieves performance on par with fully trained networks while avoiding excessive memory overhead. Notably, it generalizes beyond its training set to generate valid parameters for previously unseen tasks, highlighting its flexibility in dynamic and open-ended scenarios. By overcoming the longstanding memory and scalability barriers, RPG serves as a critical advance in 'AI generating AI', potentially enabling efficient weight generation at scales previously deemed infeasible.

We propose a new calibration method for survival models based on the Kolmogorov–Smirnov (KS) metric. Existing approaches—including conformal prediction, D-calibration, and Kaplan–Meier (KM)-based methods—often rely on heuristic binning or additional nonparametric estimators, which undermine their adaptability to continuous-time settings and complex model outputs. To address these limitations, we introduce a streamlined $\textit{KS metric-based post-processing}$ framework (KSP) that calibrates survival predictions without relying on discretization or KM estimation. This design enhances flexibility and broad applicability. We conduct extensive experiments on diverse real-world datasets using a variety of survival models. Empirical results demonstrate that our method consistently improves calibration performance over existing methods while maintaining high predictive accuracy. We also provide a theoretical analysis of the KS metric and discuss extensions to in-processing settings.

Signed networks, where edges are labeled as positive or negative to represent friendly or antagonistic interactions, offer a natural framework for analyzing polarization, trust, and conflict in social systems. Detecting meaningful group structures in such networks is crucial for understanding online discourse, political divisions, and trust dynamics. A key challenge is to identify communities that are internally cohesive and externally antagonistic, while allowing for neutral or unaligned vertices. In this paper, we propose a method for identifying $k$ polarized communities that addresses a major limitation of prior methods: their tendency to produce highly size-imbalanced solutions. We introduce a novel optimization objective that avoids such imbalance. In addition, it is well known that approximation algorithms based on *local search* are highly effective for clustering signed networks when neutral vertices are not allowed. We build on this idea and design the first local search algorithm that extends to the setting with neutral vertices while scaling to large networks. By connecting our approach to block-coordinate Frank-Wolfe optimization, we prove a linear convergence rate, enabled by the structure of our objective. Experiments on real-world and synthetic datasets demonstrate that our method consistently outperforms state-of-the-art baselines in solution quality, while remaining competitive in computational efficiency.

Language models deployed in real-world systems often require post-hoc updates to incorporate new or corrected knowledge. However, editing such models efficiently and reliably—without retraining or forgetting previous information—remains a major challenge. Existing methods for lifelong model editing either compromise generalization, interfere with past edits, or fail to scale to long editing sequences. We propose MEMOIR, a novel scalable framework that injects knowledge through a residual memory, i.e., a dedicated parameter module, while preserving the core capabilities of the pre-trained model. By sparsifying input activations through data-dependent masks, MEMOIR confines each edit to a distinct subset of the memory parameters, minimizing interference among edits. At inference, it identifies relevant edits by comparing the sparse activation patterns of new queries to those stored during editing. This enables generalization to rephrased queries by activating only the relevant knowledge while suppressing unnecessary memory activation for unrelated prompts. Experiments on question answering, hallucination correction, and out-of-distribution generalization benchmarks across LLaMA-3 and Mistral demonstrate that MEMOIR achieves state-of-the-art performance across reliability, generalization, and locality metrics, scaling to thousands of sequential edits with minimal forgetting.

In recent advancements in Test Time Adaptation (TTA), most existing methodologies focus on updating normalization layers to adapt to the test domain. However, the reliance on normalization-based adaptation presents key challenges. First, normalization layers such as Batch Normalization (BN) are highly sensitive to small batch sizes, leading to unstable and inaccurate statistics. Moreover, normalization-based adaptation is inherently constrained by the structure of the pre-trained model, as it relies on training-time statistics that may not generalize well to unseen domains. These issues limit the effectiveness of normalization-based TTA approaches, especially under significant domain shift. In this paper, we introduce a novel paradigm based on the concept of a \textit{Buffer} layer, which addresses the fundamental limitations of normalization layer updates. Unlike existing methods that modify the core parameters of the model, our approach preserves the integrity of the pre-trained backbone, inherently mitigating the risk of catastrophic forgetting during online adaptation. Through comprehensive experimentation, we demonstrate that our approach not only outperforms traditional methods in mitigating domain shift and enhancing model robustness, but also exhibits strong resilience to forgetting. Furthermore, our \textit{Buffer} layer is modular and can be seamlessly integrated into nearly all existing TTA frameworks, resulting in consistent performance improvements across various architectures. These findings validate the effectiveness and versatility of the proposed solution in real-world domain adaptation scenarios. The code is available at https://github.com/hyeongyu-kim/Buffer_TTA.

Large Language Models (LLMs) have demonstrated remarkable performance in real-world applications. However, adapting LLMs to novel tasks via fine-tuning often requires substantial training data and computational resources that are impractical in few-shot scenarios. Existing approaches, such as In-context learning and Parameter-Efficient Fine-Tuning (PEFT), face key limitations: In-context learning introduces additional inference computational overhead with limited performance gains, while PEFT models are prone to overfitting on the few demonstration examples. In this work, we reinterpret the forward pass of LLMs as an optimization process, a sequence of preconditioned gradient descent steps refining internal representations. Based on this connection, we propose Optimization-Inspired Few-Shot Adaptation (OFA), integrating a parameterization that learns preconditioners without introducing additional trainable parameters, and an objective that improves optimization efficiency by learning preconditioners based on a convergence bound, while simultaneously steering the optimization path toward the flat local minimum. Our method overcomes both issues of ICL-based and PEFT-based methods, and demonstrates superior performance over the existing methods on a variety of few-shot adaptation tasks in experiments.

We propose a unified framework for adaptive routing in multitask, multimodal prediction settings where data heterogeneity and task interactions vary across samples. We introduce a routing-based architecture that dynamically selects modality processing pathways and task-sharing strategies on a per-sample basis. Our model defines multiple modality paths, including raw and fused representations of text and numeric features, and learns to route each input through the most informative modality-task expert combination. Task-specific predictions are produced by shared or independent heads depending on the routing decision, and the entire system is trained end-to-end. We evaluate the model on both synthetic data and real-world psychotherapy notes, predicting depression and anxiety outcomes. Our experiments show that our method consistently outperforms fixed multitask or single-task baselines, and that the learned routing policy provides interpretable insights into modality relevance and task structure. This addresses critical challenges in personalized healthcare by providing per-subject adaptive information processing that accounts for data and task correlation heterogeneity.

Tabular data is one of the most ubiquitous sources of information worldwide, spanning a wide variety of domains. This inherent heterogeneity has slowed the development of Tabular Foundation Models (TFMs) capable of fast generalization to unseen datasets. In-Context Learning (ICL) has recently emerged as a promising solution for TFMs, enabling dynamic adaptation to new tasks without additional tuning. While many studies have attempted to re-purpose large language models for tabular ICL, they have had limited success, so recent works have focused on developing tabular-specific foundation models. In this work, we propose an approach to combine ICL-based retrieval with self supervised learning to train tabular foundation models. We also investigate the utility of real vs. synthetic data for model pre-training, and show that real data can contain useful signal not easily captured in synthetic training. Specifically, we show that incorporating real data during the pre-training phase can lead to significantly faster training and better downstream generalization to unseen data. Our resulting model, TabDPT, achieves strong performance on both regression (CTR23) and classification (CC18) benchmarks. Importantly, we also demonstrate that with our pre-training procedure, scaling both model and data size leads to consistent performance improvements that follow power laws. This echoes scaling laws in LLMs and other foundation models, and suggests that large-scale TFMs can be achievable. We open-source our full pipeline: inference code including trained model weights can be found here, and the training code to reproduce experiments can be found here.

In the era of large-scale foundation models, fully fine-tuning pretrained networks for each downstream task is often prohibitively resource-intensive. Prompt tuning offers a lightweight alternative by introducing tunable prompts while keeping the backbone frozen. However, existing visual prompt tuning methods often fail to specialize the prompts or enrich the representation space--especially when applied to self-supervised backbones. We show that these limitations become especially pronounced in challenging tasks and data-scarce settings, where effective adaptation is most critical. In this work, we introduce VIPAMIN, a visual prompt initialization strategy that enhances adaptation of self-supervised models by (1) aligning prompts with semantically informative regions in the embedding space, and (2) injecting novel representational directions beyond the pretrained subspace. Despite its simplicity--requiring only a single forward pass and lightweight operations--VIPAMIN consistently improves performance across diverse tasks and dataset sizes, setting a new state of the art in visual prompt tuning.

Recent advances in data-centric deep generative models have led to significant progress in solving inverse imaging problems. However, these models (e.g., diffusion models (DMs)) typically require large amounts of fully sampled (clean) training data, which is often impractical in medical and scientific settings such as dynamic imaging. On the other hand, training-data-free approaches like the Deep Image Prior (DIP) do not require clean ground-truth images but suffer from noise overfitting and can be computationally expensive as the network parameters need to be optimized for each measurement vector independently. Moreover, DIP-based methods often overlook the potential of learning a prior using a small number of sub-sampled measurements (or degraded images) available during training. In this paper, we propose **UGoDIT**—an **U**nsupervised **G**r**o**up **DI**P with **T**ransferable weights—designed for the low-data regime where only a very small number, $M$, of sub-sampled measurement vectors are available during training. Our method learns a set of transferable weights by optimizing a shared encoder and $M$ disentangled decoders. At test time, we reconstruct the unseen degraded image using a DIP network, where part of the parameters are fixed to the learned weights, while the remaining are optimized to enforce measurement consistency. We evaluate \our on both medical (multi-coil MRI) and natural (super resolution and non-linear deblurring) image recovery tasks under various settings. Compared to recent standalone DIP methods, \our provides accelerated convergence and notable improvement in reconstruction quality. Furthermore, our method achieves performance competitive with SOTA DM-based and supervised approaches, despite not requiring large amounts of clean training data. Our code is available at: https://github.com/sjames40/UGoDIT.

We study contextual dynamic pricing when a target market can leverage $K$ auxiliary markets—offline logs or concurrent streams—whose *mean utilities differ by a structured preference shift*. We propose *Cross-Market Transfer Dynamic Pricing (CM-TDP)*, the first algorithm that *provably* handles such model-shift transfer and delivers minimax-optimal regret for *both* linear and non-parametric utility models. For linear utilities of dimension $d$, where the *difference* between source- and target-task coefficients is $s_{0}$-sparse, CM-TDP attains regret $\tilde{\mathcal{O}}\bigl((dK^{-1}+s_{0})\log T\bigr)$. For nonlinear demand residing in a reproducing kernel Hilbert space with effective dimension $\alpha$, complexity $\beta$ and task-similarity parameter $H$, the regret becomes $\tilde{\mathcal{O}}\bigl(K^{-2\alpha\beta/(2\alpha\beta+1)}T^{1/(2\alpha\beta+1)} + H^{2/(2\alpha+1)}T^{1/(2\alpha+1)}\bigr)$, matching information-theoretic lower bounds up to logarithmic factors. The RKHS bound is the first of its kind for transfer pricing and is of independent interest. Extensive simulations show up to 38\% higher cumulative revenue and $6\times$ faster convergence relative to single-market pricing baselines. By bridging transfer learning, robust aggregation, and revenue optimization, CM-TDP moves toward pricing systems that *transfer faster, price smarter*.

Prompt-based learning has emerged as a parameter-efficient finetuning (PEFT) approach to facilitate Large Language Model (LLM) adaptation to downstream tasks by conditioning generation with task-aware guidance. Despite its successes, current prompt-based learning methods heavily rely on laborious grid searching for optimal prompt length and typically require considerable number of prompts, introducing additional computational burden. Worse yet, our pioneer findings indicate that the task-aware prompt design is inherently limited by its absence of instance-aware information, leading to a subtle attention interplay with the input sequence. In contrast, simply incorporating instance-aware information as a part of the guidance can enhance the prompt-tuned model performance without additional fine-tuning. Moreover, we find an interesting phenomenon, namely "attention anchor", that incorporating instance-aware tokens at the earliest position of the sequence can successfully preserve strong attention to critical structural information and exhibit more active attention interaction with all input tokens. In light of our observation, we introduce Capsule Prompt-Tuning (CaPT), an efficient and effective solution that leverages off-the-shelf, informative instance semantics into prompt-based learning. Our approach innovatively integrates both instance-aware and task-aware information in a nearly parameter-free manner (i.e., one single capsule prompt). Empirical results demonstrate that our method can exhibit superior performance across various language tasks (e.g., 84.03\% average accuracy on T5-Large), serving as an "attention anchor," while enjoying high parameter efficiency (e.g., 0.003\% of model parameters on Llama3.2-1B).

Deep neural networks, particularly neural operators, provide an efficient alternative to costly simulations in surrogate modeling. However, their performance is often constrained by the need for large-scale labeled datasets, which are costly and challenging to acquire in many scientific domains. Semi-supervised learning reduces label reliance by leveraging unlabeled data yet remains vulnerable to noisy pseudo-labels that mislead training and undermine robustness. To address these challenges, we propose a novel framework, Uncertainty-Informed Meta Pseudo Labeling (UMPL). The core mechenism is to refine pseudo-label quality through uncertainty-informed feedback signals. Specifically, the teacher model generates pseudo labels via epistemic uncertainty, while the student model learns from these labels and provides feedback based on aleatoric uncertainty. This interplay forms a meta-learning loop where enhanced generalization and improved pseudo-label quality reinforce each other, enabling the student model to achieve more stable uncertainty estimation and leading to more robust training. Notably, This framework is model-agnostic and can be seamlessly integrated into various neural architectures, facilitating effective exploitation of unlabeled data to enhance generalization in distribution shifts and out-of-distribution scenarios. Extensive evaluations of four models across seven tasks covering steady state and transient prediction problems demonstrate that UMPL consistently outperforms the best existing semi-supervised regression methods. When using only 10% of the fully supervised training data, UMPL achieves a 14.18% improvement, highlighting its strong effectiveness under limited supervision. Our codes are available at https://github.com/small-dumpling/UMPL.

Test-time adaptation with pre-trained vision-language models shows impressive zero-shot classification abilities, and training-free methods further improve the performance without any optimization burden. However, existing training-free test-time adaptation methods typically rely on entropy criteria to select the visual features and update the visual caches, while ignoring the generalizable factors, such as shape-sensitive and style-insensitive factors. In this paper, we propose a novel shape and style guidance method (SSG) for training-free test-time adaptation in vision-language models, aiming to highlight the shape-sensitive (SHS) and style-insensitive (STI) factors in addition to entropy criteria. Specifically, SSG perturbs the raw test image with shape and style corruption operations, and measures the prediction difference between the raw and corrupted one as perturbed prediction difference (PPD). Based on the PPD measurement, SSG reweights the high-confidence visual features and corresponding predictions, aiming to highlight the effect of SHS and STI factors during the test-time procedure. Furthermore, SSG takes both PPD and entropy into consideration to update the visual cache, aiming to maintain the stored sample with high entropy and generalizable factors. Extensive experimental results on out-of-distribution and cross-domain benchmark datasets demonstrate that our proposed SSG consistently outperforms previous state-of-the-art methods while also exhibiting promising computational efficiency.

Entropy Minimization (EM) is beneficial to reducing class overlap, bridging domain gap, and restricting uncertainty for various tasks in machine learning, yet its potential is limited. To study the internal mechanism of EM, we reformulate and decouple the classical EM into two parts with opposite effects: cluster aggregation driving factor (CADF) rewards dominant classes and prompts a peaked output distribution, while gradient mitigation calibrator (GMC) penalizes high-confidence classes based on predicted probabilities. Furthermore, we reveal the limitations of classical EM caused by its coupled formulation: 1) reward collapse impedes the contribution of high-certainty samples in the learning process, and 2) easy-class bias induces misalignment between output distribution and label distribution. To address these issues, we propose Adaptive Decoupled Entropy Minimization (AdaDEM), which normalizes the reward brought from CADF and employs a marginal entropy calibrator (MEC) to replace GMC. AdaDEM outperforms DEM*, an upper-bound variant of classical EM, and achieves superior performance across various imperfectly supervised learning tasks in noisy and dynamic environments.

Modeling and forecasting nonlinear dynamics under distribution shifts is essential for robust decision-making in real-world systems. In this work, we propose MetaKoopman, a Bayesian meta-learning framework for modeling nonlinear dynamics through linear latent representations. MetaKoopman learns a Matrix Normal-Inverse Wishart (MNIW) prior over the Koopman operator, enabling closed-form Bayesian updates conditioned on recent trajectory segments. Moreover, it provides a closed-form posterior predictive distribution over future state trajectories, capturing both epistemic and aleatoric uncertainty in the learned dynamics. We evaluate MetaKoopman on a full-scale autonomous truck and trailer system across a wide range of adverse winter scenarios—including snow, ice, and mixed-friction conditions—as well as in simulated control tasks with diverse distribution shifts. MetaKoopman consistently outperforms prior approaches in multi-step prediction accuracy, uncertainty calibration and robustness to distributional shifts. Field experiments further demonstrate its effectiveness in dynamically feasible motion planning, particularly during evasive maneuvers and operation at the limits of traction. Project website: https://mahmoud-selim.github.io/MetaKoopman/

Although Large Language Models (LLMs) have demonstrated remarkable progress, their proficiency in graph-related tasks remains notably limited, hindering the development of truly general-purpose models. Previous attempts, including pretraining graph foundation models or employing supervised fine-tuning, often face challenges such as the scarcity of large-scale, universally represented graph data. We introduce $\texttt{G1}$, a simple yet effective approach demonstrating that Reinforcement Learning (RL) on synthetic graph-theoretic tasks can significantly scale LLMs' graph reasoning abilities. To enable RL training, we curate \erdos, the largest graph reasoning dataset to date comprising 50 diverse graph-theoretic tasks of varying difficulty levels, 100k training data and 5k test data, all drived from real-world graphs. With RL on \erdos, $\texttt{G1}$ obtains substantial improvements in graph reasoning, where our finetuned 3B model even outperforms Qwen2.5-72B-Instruct (24x size). RL-trained models also show strong zero-shot generalization to unseen tasks, domains, and graph encoding schemes, including other graph-theoretic benchmarks as well as real-world node classification and link prediction tasks, without compromising general reasoning abilities. Our findings offer an efficient, scalable path for building strong graph reasoners by finetuning LLMs with RL on graph-theoretic tasks, which combines the strengths of pretrained LLM capabilities with abundant, automatically generated synthetic data, suggesting that LLMs possess graph understanding abilities that RL can elicit successfully. Our implementation is open-sourced at https://github.com/PKU-ML/G1, with models and datasets hosted on Hugging Face collections https://huggingface.co/collections/PKU-ML/g1-683d659e992794fc99618cf2 for broader accessibility.

Diffusion transformers (DiTs) struggle to generate images at resolutions higher than their training resolutions. The primary obstacle is that the explicit positional encodings (PE), such as RoPE, need extrapolating to unseen positions which degrades performance when the inference resolution differs from training. In this paper, We propose a Length-Extrapolatable Diffusion Transformer (LEDiT) to overcome this limitation. LEDiT needs no explicit PEs, thereby avoiding PE extrapolation. The key innovation of LEDiT lies in the use of causal attention. We demonstrate that causal attention can implicitly encode global positional information and show that such information facilitates extrapolation. We further introduce a locality enhancement module, which captures fine-grained local information to complement the global coarse-grained position information encoded by causal attention. Experimental results on both conditional and text-to-image generation tasks demonstrate that LEDiT supports up to 4× resolution scaling (e.g., from 256$\times$256 to 512$\times$512), achieving better image quality compared to the state-of-the-art length extrapolation methods. We believe that LEDiT marks a departure from the standard RoPE-based methods and offers a promising insight into length extrapolation. Project page: https://shenzhang2145.github.io/ledit/

Abductive Learning (ABL) integrates machine learning with logical reasoning in a loop: a learning model predicts symbolic concept labels from raw inputs, which are revised through abduction using domain knowledge and then fed back for retraining. However, due to the nondeterminism of abduction, the training process often suffers from instability, especially when the knowledge base is large and complex, resulting in a prohibitively large abduction space. While prior works focus on improving candidate selection within this space, they typically treat the knowledge base as a static black box. In this work, we propose Curriculum Abductive Learning (C-ABL), a method that explicitly leverages the internal structure of the knowledge base to address the ABL training challenges. C-ABL partitions the knowledge base into a sequence of sub-bases, progressively introduced during training. This reduces the abduction space throughout training and enables the model to incorporate logic in a stepwise, smooth way. Experiments across multiple tasks show that C-ABL outperforms previous ABL implementations, significantly improves training stability, convergence speed, and final accuracy, especially under complex knowledge setting.

Graphons, as limit objects of dense graph sequences, play a central role in the statistical analysis of network data. However, existing graphon estimation methods often struggle with scalability to large networks and resolution-independent approximation, due to their reliance on estimating latent variables or costly metrics such as the Gromov-Wasserstein distance. In this work, we propose a novel, scalable graphon estimator that directly recovers the graphon via moment matching, leveraging implicit neural representations (INRs). Our approach avoids latent variable modeling by training an INR--mapping coordinates to graphon values--to match empirical subgraph counts (i.e., moments) from observed graphs. This direct estimation mechanism yields a polynomial-time solution and crucially sidesteps the combinatorial complexity of Gromov-Wasserstein optimization. Building on foundational results, we establish a theoretical guarantee: when the observed subgraph motifs sufficiently represent those of the true graphon (a condition met with sufficiently large or numerous graph samples), the estimated graphon achieves a provable upper bound in cut distance from the ground truth. Additionally, we introduce MomentMixup, a data augmentation technique that performs mixup in the moment space to enhance graphon-based learning. Our graphon estimation method achieves strong empirical performance--demonstrating high accuracy on small graphs and superior computational efficiency on large graphs--outperforming state-of-the-art scalable estimators in 75\% of benchmark settings and matching them in the remaining cases. Furthermore, MomentMixup demonstrated improved graph classification accuracy on the majority of our benchmarks.

Recovering a low rank matrix from a subset of its entries, some of which may be corrupted, is known as the robust matrix completion (RMC) problem. Existing RMC methods have several limitations: they require a relatively large number of observed entries; they may fail under overparametrization, when their assumed rank is higher than the correct one; and many of them fail to recover even mildly ill-conditioned matrices. In this paper we propose a novel RMC method, denoted $\texttt{RGNMR}$, which overcomes these limitations. $\texttt{RGNMR}$ is a simple factorization-based iterative algorithm, which combines a Gauss–Newton linearization with removal of entries suspected to be outliers. On the theoretical front, we prove that under suitable assumptions, $\texttt{RGNMR}$ is guaranteed exact recovery of the underlying low rank matrix. Our theoretical results improve upon the best currently known for factorization-based methods. On the empirical front, we show via several simulations the advantages of $\texttt{RGNMR}$ over existing RMC methods, and in particular its ability to handle a small number of observed entries, overparameterization of the rank and ill-conditioned matrices. In addition, we propose a novel scheme for estimating the number of corrupted entries. This scheme may be used by other RMC methods that require as input the number of corrupted entries.

We introduce Time-Conditioned Contraction Matching (TCCM), a novel method for semi-supervised anomaly detection in tabular data. TCCM is inspired by flow matching, a recent generative modeling framework that learns velocity fields between probability distributions and has shown strong performance compared to diffusion models and generative adversarial networks. Instead of directly applying flow matching as originally formulated, TCCM builds on its core idea—learning velocity fields between distributions—but simplifies the framework by predicting a time-conditioned contraction vector toward a fixed target (the origin) at each sampled time step. This design offers three key advantages: (1) a lightweight and scalable training objective that removes the need for solving ordinary differential equations during training and inference; (2) an efficient scoring strategy called one time-step deviation, which quantifies deviation from expected contraction behavior in a single forward pass, addressing the inference bottleneck of existing continuous-time models such as DTE (a diffusion-based model with leading anomaly detection accuracy but heavy inference cost); and (3) explainability and provable robustness, as the learned velocity field operates directly in input space, making the anomaly score inherently feature-wise attributable; moreover, the score function is Lipschitz-continuous with respect to the input, providing theoretical guarantees under small perturbations. Extensive experiments on the ADBench benchmark show that TCCM strikes a favorable balance between detection accuracy and inference cost, outperforming state-of-the-art methods—especially on high-dimensional and large-scale datasets. The source code is provided at https://github.com/ZhongLIFR/TCCM-NIPS.

Model-based clustering integrated with variable selection is a powerful tool for uncovering latent structures within complex data. However, its effectiveness is often hindered by challenges such as identifying relevant variables that define heterogeneous subgroups and handling data that are missing not at random, a prevalent issue in fields like transcriptomics. While several notable methods have been proposed to address these problems, they typically tackle each issue in isolation, thereby limiting their flexibility and adaptability. This paper introduces a unified framework designed to address these challenges simultaneously. Our approach incorporates a data-driven penalty matrix into penalized clustering to enable more flexible variable selection, along with a mechanism that explicitly models the relationship between missingness and latent class membership. We demonstrate that, under certain regularity conditions, the proposed framework achieves both asymptotic consistency and selection consistency, even in the presence of missing data. This unified strategy significantly enhances the capability and efficiency of model-based clustering, advancing methodologies for identifying informative variables that define homogeneous subgroups in the presence of complex missing data patterns. The performance of the framework, including its computational efficiency, is evaluated through simulations and demonstrated using both synthetic and real-world transcriptomic datasets.

This paper introduces a novel iterative method for missing data imputation that sequentially reduces the mutual information between data and the corresponding missingness mask. Inspired by GAN-based approaches that train generators to decrease the predictability of missingness patterns, our method explicitly targets this reduction in mutual information. Specifically, our algorithm iteratively minimizes the KL divergence between the joint distribution of the imputed data and missingness mask, and the product of their marginals from the previous iteration. We show that the optimal imputation under this framework can be achieved by solving an ODE whose velocity field minimizes a rectified flow training objective. We further illustrate that some existing imputation techniques can be interpreted as approximate special cases of our mutual-information-reducing framework. Comprehensive experiments on synthetic and real-world datasets validate the efficacy of our proposed approach, demonstrating its superior imputation performance. Our implementation is available at \url{https://github.com/yujhml/MIRI-Imputation}.

Multi-label complementary label learning (MLCLL) is a weakly supervised paradigm that addresses multi-label learning (MLL) tasks using complementary labels (i.e., irrelevant labels) instead of relevant labels. Existing methods typically adopt an unbiased risk estimator (URE) under the assumption that complementary labels follow a uniform distribution. However, this assumption fails in real-world scenarios due to instance-specific annotation biases, making URE-based methods ineffective under such conditions. Furthermore, existing methods underutilize label correlations inherent in MLL. To address these limitations, we propose ComRank, a ranking loss framework for MLCLL, which encourages complementary labels to be ranked lower than non-complementary ones, thereby modeling pairwise label relationships. Theoretically, our surrogate loss ensures Bayes consistency under both uniform and biased cases. Experiments demonstrate the effectiveness of our method in MLCLL tasks. The code is available at https://github.com/JellyJamZhu/ComRank.

Federated Learning (FL) faces challenges due to data heterogeneity, which limits the global model’s performance across diverse client distributions. Personalized Federated Learning (PFL) addresses this by enabling each client to process an individual model adapted to its local distribution. Many existing methods assume that certain global model parameters are difficult to train effectively in a collaborative manner under heterogeneous data. Consequently, they localize or fine-tune these parameters to obtain personalized models. In this paper, we reveal that both the feature extractor and classifier of the global model are inherently strong, and the primary cause of its suboptimal performance is the mismatch between local features and the global classifier. Although existing methods alleviate this mismatch to some extent and improve performance, we find that they either (1) fail to fully resolve the mismatch while degrading the feature extractor, or (2) address the mismatch only post-training, allowing it to persist during training. This increases inter-client gradient divergence, hinders model aggregation, and ultimately leaves the feature extractor suboptimal for client data. To address this issue, we propose FedPFT, a novel framework that resolves the mismatch during training using personalized prompts. These prompts, along with local features, are processed by a shared self-attention-based transformation module, ensuring alignment with the global classifier. Additionally, this prompt-driven approach offers strong flexibility, enabling task-specific prompts to incorporate additional training objectives (\eg, contrastive learning) to further enhance the feature extractor. Extensive experiments show that FedPFT outperforms state-of-the-art methods by up to 5.07%, with further gains of up to 7.08% when collaborative contrastive learning is incorporated.

While machine learning models become more capable in discriminative tasks at scale, their ability to overcome biases introduced by training data has come under increasing scrutiny. Previous results suggest that there are two extremes of parameterization with very different behaviors: the population (underparameterized) setting where loss weighting is optimal and the separable overparameterized setting where loss weighting is ineffective at ensuring equal performance across classes. This work explores the regime of last layer retraining (LLR) in which the unseen limited (retraining) data is frequently inseparable and the model proportionately sized, falling between the two aforementioned extremes. We show, in theory and practice, that loss weighting is still effective in this regime, but that these weights must take into account the relative overparameterization of the model.

We study contextual online pricing with biased offline data. For the scalar price elasticity case, we identify the instance-dependent quantity $\delta^2$ that measures how far the offline data lies from the (unknown) online optimum. We show that the time length $T$, bias bound $V$, size $N$ and dispersion $\lambda_{\min}(\hat{\Sigma})$ of the offline data, and $\delta^2$ jointly determine the statistical complexity. An Optimism‑in‑the‑Face‑of‑Uncertainty (OFU) policy achieves a minimax-optimal, instance-dependent regret bound $\tilde{\mathcal{O}}\big(d\sqrt{T} \wedge (V^2T + \frac{dT }{\lambda_{\min}(\hat{\Sigma}) + (N \wedge T) \delta^2})\big)$. For general price elasticity, we establish a worst‑case, minimax-optimal rate $\tilde{\mathcal{O}}\big(d\sqrt{T} \wedge (V^2T + \frac{dT }{\lambda_{\min}(\hat{\Sigma})})\big)$ and provide a generalized OFU algorithm that attains it. When the bias bound $V$ is unknown, we design a robust variant that always guarantees sub‑linear regret and strictly improves on purely online methods whenever the exact bias is small. These results deliver the first tight regret guarantees for contextual pricing in the presence of biased offline data. Our techniques also transfer verbatim to stochastic linear bandits with biased offline data, yielding analogous bounds.

We consider the problem of scheduling $m$ jobs on $n$ unrelated strategic machines to minimize the maximum load of any machine, but the machines are strategic and may misreport processing times to minimize their own load. The pioneering work of Nisan and Ronen gave an $n$-approximate deterministic strategyproof mechanism for this setting, and this was recently shown to be best possible by the breakthrough results of Christodoulou et al. This large approxation guarantee begs the question: how can we avoid these large worst-case results. In this work, we use the powerful framework of algorithms with (machine-learned) predictions to bypass these strong impossibility results. We show how we can predict $O(m+n)$ values to obtain a deterministic strategyproof algorithm whose makespan is within a constant factor of the optimal makespan when the predictions are correct, and $O(n)$ times the optimum no matter how poor the predictions are.

Large Language Models (LLMs) have demonstrated strong generative capabilities but remain prone to inconsistencies and hallucinations. We introduce Peer Elicitation Games (PEG), a training-free, game-theoretic framework for aligning LLMs through a peer elicitation mechanism involving a generator and multiple discriminators instantiated from distinct base models. Discriminators interact in a peer evaluation setting, where utilities are computed using a determinant-based mutual information score that provably incentivizes truthful reporting without requiring ground-truth labels. We establish theoretical guarantees showing that each agent, via online learning, achieves sublinear regret in the sense their cumulative performance approaches that of the best fixed truthful strategy in hindsight. Moreover, we prove last-iterate convergence to a truthful Nash equilibrium, ensuring that the actual policies used by agents converge to stable and truthful behavior over time. Empirical evaluations across multiple benchmarks demonstrate significant improvements in factual accuracy. These results position PEG as a practical approach for eliciting truthful behavior from LLMs without supervision or fine-tuning.

The *law of supply and demand* asserts that in a perfectly competitive market, the price of a good adjusts to a *market clearing price*. In a market clearing price $p^\star$ the number of sellers willing to sell the good at $p^\star$ equals the number of sellers willing to buy the good at price $p^\star$. In this work, we provide a mathematical foundation on the law of supply and demand through the lens of online learning. Specifically, we demonstrate that if each seller employs a no-swap regret algorithm to set their individual selling price—aiming to maximize its individual revenue—the collective pricing dynamics converge to the market-clearing price $p^\star$ . Our findings offer a novel perspective on the law of supply and demand, framing it as the emergent outcome of an adaptive learning processes among sellers.

Agnostic learning of Boolean halfspaces is a fundamental problem in computational learning theory, but it is known to be computationally hard even for weak learning. Recent work \citep{chandrasekaran2024smoothed} proposed smoothed analysis as a way to bypass such hardness, but existing frameworks rely on additive Gaussian perturbations, making them unsuitable for discrete domains. We introduce a new smoothed agnostic learning framework for Boolean inputs, where perturbations are modeled via random bit flips. This defines a natural discrete analogue of smoothed optimality generalizing the Gaussian case. Under strictly subexponential assumptions on the input distribution, we give an efficient algorithm for learning halfspaces in this model, with runtime and sample complexity $\tilde{O}(n^{\mathrm{poly}(\frac{1}{\sigma\epsilon})})$. Previously, such algorithms were known only with strong structural assumptions for the discrete hypercube—for example, independent coordinates or symmetric distributions. Our result provides the first computationally efficient guarantee for smoothed agnostic learning of halfspaces over the Boolean hypercube, bridging the gap between worst-case intractability and practical learnability in discrete settings.

*Restless* Multi-Armed Bandits (MABs) are a general framework designed to handle real-world decision-making problems where the expected rewards evolve over time, such as in recommender systems and dynamic pricing. In this work, we investigate from a theoretical standpoint two well-known structured subclasses of restless MABs: the *rising* and the *rising concave* settings, where the expected reward of each arm evolves over time following an unknown *non-decreasing* and a *non-decreasing concave* function, respectively. By providing a novel methodology of independent interest for general restless bandits, we establish new lower bounds on the expected cumulative regret for both settings. In the rising case, we prove a lower bound of order $\Omega(T^{2/3})$, matching known upper bounds for restless bandits; whereas, in the rising concave case, we derive a lower bound of order $\Omega(T^{3/5})$, proving for the first time that this setting is provably more challenging than stationary MABs. Then, we introduce Rising Concave Budgeted Exploration (RC-BE($\alpha$)), a new regret minimization algorithm designed for the rising concave MABs. By devising a novel proof technique, we show that the expected cumulative regret of RC-BE($\alpha$) is in the order of $\widetilde{\mathcal{O}}(T^{7/11})$. These results collectively make a step towards closing the gap in rising concave MABs, positioning them between stationary and general restless bandit settings in terms of statistical complexity.

Large Language Models (LLMs) have demonstrated remarkable capabilities across numerous tasks, yet principled explanations for their underlying mechanisms and several phenomena, such as scaling laws, hallucinations, and related behaviors, remain elusive. In this work, we revisit the classical relationship between compression and prediction, grounded in Kolmogorov complexity and Shannon information theory, to provide deeper insights into LLM behaviors. By leveraging the Kolmogorov Structure Function and interpreting LLM compression as a two-part coding process, we offer a detailed view of how LLMs acquire and store information across increasing model and data scales -- from pervasive syntactic patterns to progressively rarer knowledge elements. Motivated by this theoretical perspective and natural assumptions inspired by Heap’s and Zipf’s laws, we introduce a simplified yet representative hierarchical data-generation framework called the Syntax-Knowledge model. Under the Bayesian setting, we show that prediction and compression within this model naturally lead to diverse learning and scaling behaviors of LLMs. In particular, our theoretical analysis offers intuitive and principled explanations for both data and model scaling laws, the dynamics of knowledge acquisition during training and fine-tuning, factual knowledge hallucinations in LLMs. The experimental results validate our theoretical predictions.

Online structured prediction is a task of sequentially predicting outputs with complex structures based on inputs and past observations, encompassing online classification. Recent studies showed that in the full-information setting, we can achieve finite bounds on the *surrogate regret*, *i.e.,* the extra target loss relative to the best possible surrogate loss. In practice, however, full-information feedback is often unrealistic as it requires immediate access to the whole structure of complex outputs. Motivated by this, we propose algorithms that work with less demanding feedback, *bandit* and *delayed* feedback. For bandit feedback, by using a standard inverse-weighted gradient estimator, we achieve a surrogate regret bound of $O(\sqrt{KT})$ for the time horizon $T$ and the size of the output set $K$. However, $K$ can be extremely large when outputs are highly complex, resulting in an undesirable bound. To address this issue, we propose another algorithm that achieves a surrogate regret bound of $O(T^{2/3})$, which is independent of $K$. This is achieved with a carefully designed pseudo-inverse matrix estimator. Furthermore, we numerically compare the performance of these algorithms, as well as existing ones. Regarding delayed feedback, we provide algorithms and regret analyses that cover various scenarios, including full-information and bandit feedback, as well as fixed and variable delays.

Chain-of-Thought reasoning has emerged as a powerful approach for solving complex math- ematical and logical problems. However, it can often veer off track through incorrect or unsubstantiated inferences. Formal mathematical reasoning, which can be checked with a formal verifier, is one approach to addressing this issue. However, currently LLMs are simply not good enough to solve complex problems in a formal way, and even just formalizing an informal problem statement can be challenging. Motivated by this fact, in this work we consider the problem of learning reliable verifiers for sequential reasoning, including natural language Chain-of-Thought reasoning. That is, given a problem statement and step-by-step solution in natural language, the aim of the verifier is to output [Yes] if the reasoning steps in the solution are all valid, and [No] otherwise. In this work we give a formal PAC-learning framework for studying this problem. We propose and analyze several natural verification goals, at different levels of strength, in this framework. We provide sample complexity upper-bounds for learning verifiers satisfying these goals, as well as lower-bound and impossibility results for learning other natural verification objectives without additional assumptions.

Bandit Convex Optimization is a fundamental class of sequential decision-making problems, where the learner selects actions from a continuous domain and observes a loss (but not its gradient) at only one point per round. We study this problem in non-stationary environments, and aim to minimize the regret under three standard measures of non-stationarity: the number of switches $S$ in the comparator sequence, the total variation $\Delta$ of the loss functions, and the path-length $P$ of the comparator sequence. We propose a polynomial-time algorithm, Tilted Exponentially Weighted Average with Sleeping Experts (TEWA-SE), which adapts the sleeping experts framework from online convex optimization to the bandit setting. For strongly convex losses, we prove that TEWA-SE is minimax-optimal with respect to known $S$ and $\Delta$ by establishing matching upper and lower bounds. By equipping TEWA-SE with the Bandit-over-Bandit framework, we extend our analysis to environments with unknown non-stationarity measures. For general convex losses, we introduce a second algorithm, clipped Exploration by Optimization (cExO), based on exponential weights over a discretized action space. While not polynomial-time computable, this method achieves minimax-optimal regret with respect to known $S$ and $\Delta$, and improves on the best existing bounds with respect to $P$.

This paper uncovers a critical yet overlooked phenomenon in multi-modal large language models (MLLMs), especially for chest diagnosis: detrimental concept drift within chain-of-thought (CoT) reasoning during non-stationary reinforcement fine-tuning (RFT), where reasoning token distributions evolve unpredictably, thereby introducing significant biases in final predictions. To address this, we are pioneers in establishing the theoretical bridge between concept drift theory and RFT processes by formalizing CoT's autoregressive token streams as non-stationary distributions undergoing arbitrary temporal shifts. Leveraging this framework, we propose a novel autonomous counterfact-aware RFT that systematically decouples beneficial distribution adaptation from harmful concept drift through concept graph-empowered LLM experts generating counterfactual reasoning trajectories. Our solution, Counterfactual Preference Optimization (CPO), enables autonomous and stable RFT in non-stationary environments, particularly within the medical domain, through custom-tuning of counterfactual-aware preference alignment. Extensive experiments demonstrate our superior performance of robustness, generalization and coordination within RFT. Besides, we also contribute a large-scale dataset CXR-CounterFact (CCF), comprising 320,416 meticulously curated counterfactual reasoning trajectories derived from MIMIC-CXR. Our code and data are public at: https://github.com/XiaoyuYoung/CPO.

How does the training data affect a model's behavior? This is the question we seek to answer with *data attribution*. The leading practical approaches to data attribution are based on *influence functions* (IF). IFs utilize a first-order Taylor approximation to efficiently predict the effect of removing a set of samples from the training set without retraining the model, and are used in a wide variety of machine learning applications. However, especially in the high-dimensional regime (# params $\geq \Omega($# samples$)$), they are often imprecise and tend to underestimate the effect of sample removals, even for simple models such as logistic regression. We present *rescaled influence functions* (RIF) -- a tool for data attribution which can be used as a drop-in replacement for influence functions, with little computational overhead but significant improvement in accuracy. We compare IF and RIF on a range of real-world datasets, showing that RIFs offer significantly better predictions in practice, and present a theoretical analysis explaining this improvement. Finally, we present a simple class of data poisoning attacks that would fool IF-based detections but would be detected by RIF.

"We consider the problem of learning functions within the $\mathcal{F}_{p,\pi}$ and Barron spaces, which play crucial roles in understanding random feature models (RFMs), two-layer neural networks, as well as kernel methods. Leveraging tools from information-based complexity (IBC), we establish a dual equivalence between approximation and estimation, and then apply it to study the learning of the preceding function spaces. The duality allows us to focus on the more tractable problem between approximation and estimation. To showcase the efficacy of our duality framework, we delve into two important but under-explored problems: \begin{itemize} \item \textbf{Random feature learning beyond kernel regime:} We derive sharp bounds for learning $\cF_{p,\pi}$ using RFMs. Notably, the learning is efficient without the curse of dimensionality for $p>1$. This underscores the extended applicability of RFMs beyond the traditional kernel regime, since $\mathcal{F}_{p,\pi}$ with $p<2$ is strictly larger than the corresponding reproducing kernel Hilbert space (RKHS) where $p=2$. \item \textbf{The $L^\infty$ learning of RKHS:} We establish sharp, spectrum-dependent characterizations for the convergence of $L^\infty$ learning error in both noiseless and noisy settings. Surprisingly, we show that popular kernel ridge regression can achieve near-optimal performance in $L^\infty$ learning, despite it primarily minimizing square loss. \end{itemize} To establish the aforementioned duality, we introduce a type of IBC, termed $I$-complexity, to measure the size of a function class. Notably, $I$-complexity offers a tight characterization of learning in noiseless settings, yields lower bounds comparable to Le Cam's in noisy settings, and is versatile in deriving upper bounds. We believe that our duality framework holds potential for broad application in learning analysis across more scenarios."

We study the selection of agents based on mutual nominations, a theoretical problem with many applications from committee selection to AI alignment. As agents both select and are selected, they may be incentivized to misrepresent their true opinion about the eligibility of others to influence their own chances of selection. Impartial mechanisms circumvent this issue by guaranteeing that the selection of an agent is independent of the nominations cast by that agent. Previous research has established strong bounds on the performance of impartial mechanisms, measured by their ability to approximate the number of nominations for the most highly nominated agents. We study to what extent the performance of impartial mechanisms can be improved if they are given a prediction of a set of agents receiving a maximum number of nominations. Specifically, we provide bounds on the consistency and robustness of such mechanisms, where consistency measures the performance of the mechanisms when the prediction is correct and robustness its performance when the prediction is incorrect. For the general setting where up to $k$ agents are to be selected and agents nominate any number of other agents, we give a mechanism with consistency $1-O\big(\frac{1}{k}\big)$ and robustness $1-\frac{1}{e}-O\big(\frac{1}{k}\big)$. For the special case of selecting a single agent based on a single nomination per agent, we prove that $1$-consistency can be achieved while guaranteeing $\frac{1}{2}$-robustness. A close comparison with previous results shows that (asymptotically) optimal consistency can be achieved with little to no sacrifice in terms of robustness.

We study a stochastic principal-agent model. A principal and an agent interact in a stochastic environment, each privy to observations about the state not available to the other. The principal has the power of commitment, both to elicit information from the agent and to signal her own information. The players communicate with each other and then select actions independently. Both players are {\em far-sighted}, aiming to maximize their total payoffs over the entire time horizon. We consider both the computation and learning of the principal's optimal policy. The key challenge lies in enabling {\em history-dependent} policies, which are essential for achieving optimality in this model but difficult to cope with because of the exponential growth of possible histories as the size of the model increases; explicit representation of history-dependent policies is infeasible as a result. To address this challenge, we develop algorithmic techniques based on the concept of {\em inducible value set}. The techniques yield an efficient algorithm that computes an $\epsilon$-approximate optimal policy in time polynomial in $1/\epsilon$. We also present an efficient learning algorithm for an episodic reinforcement learning setting with unknown transition probabilities. The algorithm achieves sublinear regret $\widetilde{\mathcal{O}}(T^{2/3})$ for both players over $T$ episodes.

We study the problem of designing procurement auctions for the strategic uncapacitated facility location problem: a company needs to procure a set of facility locations in order to serve its customers and each facility location is owned by a strategic agent. Each owner has a private cost for providing access to their facility (e.g., renting it or selling it to the company) and needs to be compensated accordingly. The goal is to design truthful auctions that decide which facilities the company should procure and how much to pay the corresponding owners, aiming to minimize the total cost, i.e., the monetary cost paid to the owners and the connection cost suffered by the customers (their distance to the nearest facility). We evaluate the performance of these auctions using the \emph{frugality ratio}. We first analyze the performance of the classic VCG auction in this context and prove that its frugality ratio is exactly $3$. We then leverage the learning-augmented framework and design auctions that are augmented with predictions regarding the owners' private costs. Specifically, we propose a family of learning-augmented auctions that achieve significant payment reductions when the predictions are accurate, leading to much better frugality ratios. At the same time, we demonstrate that these auctions remain robust even if the predictions are arbitrarily inaccurate, and maintain reasonable frugality ratios even under adversarially chosen predictions. We finally provide a family of ``error-tolerant'' auctions that maintain improved frugality ratios even if the predictions are only approximately accurate, and we provide upper bounds on their frugality ratio as a function of the prediction error.

We examine hypothesis testing within a principal-agent framework, where a strategic agent, holding private beliefs about the effectiveness of a product, submits data to a principal who decides on approval. The principal employs a hypothesis testing rule, aiming to pick a p-value threshold that balances false positives and false negatives while anticipating the agent’s incentive to maximize expected profitability. Building on prior work, we develop a game-theoretic model that captures how the agent’s participation and reporting behavior respond to the principal’s statistical decision rule. Despite the complexity of the interaction, we show that the principal's errors exhibit clear monotonic behavior when segmented by an efficiently computable critical p-value threshold, leading to an interpretable characterization of their optimal p-value threshold. We empirically validate our model and these insights using publicly available data on drug approvals. Overall, our work offers a comprehensive perspective on strategic interactions within the hypothesis testing framework, providing technical and regulatory insights.

We consider matroid allocation problems under \textit{opportunity fairness} constraints: resources need to be allocated to a set of agents under matroid constraints (which includes classical problems such as bipartite matching). Agents are divided into $C$ groups according to a sensitive attribute, and an allocation is opportunity-fair if each group receives the same share proportional to the maximum feasible allocation it could achieve in isolation. We study the Price of Fairness (PoF), i.e., the ratio between maximum size allocations and maximum size opportunity-fair allocations. We first provide a characterization of the PoF leveraging the underlying polymatroid structure of the allocation problem. Based on this characterization, we prove bounds on the PoF in various settings from fully adversarial (worst-case) to fully random. Notably, one of our main results considers an arbitrary matroid structure with agents randomly divided into groups. In this setting, we prove a PoF bound as a function of the (relative) size of the largest group. Our result implies that, as long as there is no dominant group (i.e., the largest group is not too large), opportunity fairness constraints do not induce any loss of social welfare (defined as the allocation size). Overall, our results give insights into which aspects of the problem's structure affect the trade-off between opportunity fairness and social welfare.

From media platforms to chatbots, algorithms shape how people interact, learn, and discover information. Such interactions between users and an algorithm often unfold over multiple steps, during which strategic users can guide the algorithm to better align with their true interests by selectively engaging with content. However, users frequently exhibit inconsistent preferences: they may spend considerable time on content that offers little long-term value, inadvertently signaling that such content is desirable. Focusing on the user side, this raises a key question: what does it take for such users to align the algorithm with their true interests? To investigate these dynamics, we model the user’s decision process as split between a rational "system 2" that decides whether to engage and an impulsive "system 1" that determines how long engagement lasts. We then study a multi-leader, single-follower extensive Stackelberg game, where users, specifically system 2, lead by committing to engagement strategies and the algorithm best-responds based on observed interactions. We define the burden of alignment as the minimum horizon over which users must optimize to effectively steer the algorithm. We show that a critical horizon exists: users who are sufficiently foresighted can achieve alignment, while those who are not are instead aligned to the algorithm’s objective. This critical horizon can be long, imposing a substantial burden. However, even a small, costly signal (e.g., an extra click) can significantly reduce it. Overall, our framework explains how users with inconsistent preferences can align an engagement-driven algorithm with their interests in a Stackelberg equilibrium, highlighting both the challenges and potential remedies for achieving alignment.

We study online decision making problems under resource constraints, where both reward and cost functions are drawn from distributions that may change adversarially over time. We focus on two canonical settings: $(i)$ online resource allocation where rewards and costs are observed before action selection, and $(ii)$ online learning with resource constraints where they are observed after action selection, under full feedback or bandit feedback. It is well known that achieving sublinear regret in these settings is impossible when the rewards and cost distributions may change arbitrarily over time. To address this challenge, we analyze a framework in which the learner is guided by a spending plan—a sequence prescribing expected resource usage across rounds. We design general (primal-)dual methods that achieve sublinear regret with respect to baselines that follow the spending plan. Crucially, the performance of our algorithms improves when the spending plan ensures a well-balanced distribution of the budget across rounds. We additionally provide a robust variant of our methods to handle worst-case scenarios where the spending plan is highly imbalanced. To conclude, we study the regret of our algorithms when competing against benchmarks that deviate from the prescribed spending plan.

Computing Nash equilibria of zero-sum games in classical and quantum settings is extensively studied. For general-sum games, computing Nash equilibria is PPAD-hard and the computing of a more general concept called correlated equilibria has been widely explored in game theory. In this paper, we initiate the study of quantum algorithms for computing $\varepsilon$-approximate correlated equilibria (CE) and coarse correlated equilibria (CCE) in multi-player normal-form games. Our approach utilizes quantum improvements to the multi-scale Multiplicative Weight Update (MWU) method for CE calculations, achieving a query complexity of $\tilde{O}(m\sqrt{n})$ for fixed $\varepsilon$. For CCE, we extend techniques from quantum algorithms for zero-sum games to multi-player settings, achieving query complexity $\tilde{O}(m\sqrt{n}/\varepsilon^{2.5})$. Both algorithms demonstrate a near-optimal scaling in the number of players $m$ and actions $n$, as confirmed by our quantum query lower bounds.

We address the problem of safe policy learning in multi-agent safety-critical autonomous systems. In such systems, it is necessary for each agent to meet the safety requirements at all times while also cooperating with other agents to accomplish the task. Toward this end, we propose a safe Hierarchical Multi-Agent Reinforcement Learning (HMARL) approach based on Control Barrier Functions (CBFs). Our proposed hierarchical approach decomposes the overall reinforcement learning problem into two levels –- learning joint cooperative behavior at the higher level and learning safe individual behavior at the lower or agent level conditioned on the high-level policy. Specifically, we propose a skill-based HMARL-CBF algorithm in which the higher-level problem involves learning a joint policy over the skills for all the agents and the lower-level problem involves learning policies to execute the skills safely with CBFs. We validate our approach on challenging environment scenarios whereby a large number of agents have to safely navigate through conflicting road networks. Compared with existing state-of-the-art methods, our approach significantly improves the safety achieving near perfect (within $5\%$) success/safety rate while also improving performance across all the environments.

In this paper, we study the behavior of the Upper Confidence Bound-Variance (UCB-V) algorithm for the Multi-Armed Bandit (MAB) problems, a variant of the canonical Upper Confidence Bound (UCB) algorithm that incorporates variance estimates into its decision-making process. More precisely, we provide an asymptotic characterization of the arm-pulling rates for UCB-V, extending recent results for the canonical UCB in Kalvit and Zeevi (2021) and Khamaru and Zhang (2024). In an interesting contrast to the canonical UCB, our analysis reveals that the behavior of UCB-V can exhibit instability, meaning that the arm-pulling rates may not always be asymptotically deterministic. Besides the asymptotic characterization, we also provide non-asymptotic bounds for the arm-pulling rates in the high probability regime, offering insights into the regret analysis. As an application of this high probability result, we establish that UCB-V can achieve a more refined regret bound, previously unknown even for more complicate and advanced variance-aware online decision-making algorithms. A matching regret lower bound is also established, demonstrating the optimality of our result.

Surrogate regret bounds, also known as excess risk bounds, bridge the gap between the convergence rates of surrogate and target losses. The regret transfer is lossless if the surrogate regret bound is linear. While convex smooth surrogate losses are appealing in particular due to the efficient estimation and optimization, the existence of a trade-off between the loss smoothness and linear regret bound has been believed in the community. Under this scenario, the better optimization and estimation properties of convex smooth surrogate losses may inevitably deteriorate after undergoing the regret transfer onto a target loss. We overcome this dilemma for arbitrary discrete target losses by constructing a convex smooth surrogate loss, which entails a linear surrogate regret bound composed with a tailored prediction link. The construction is based on Fenchel--Young losses generated by the convolutional negentropy, which are equivalent to the infimal convolution of a generalized negentropy and the target Bayes risk. Consequently, the infimal convolution enables us to derive a smooth loss while maintaining the surrogate regret bound linear. We additionally benefit from the infimal convolution to have a consistent estimator of the underlying class probability. Our results are overall a novel demonstration of how convex analysis penetrates into optimization and statistical efficiency in risk minimization.

Neural collapse (NC) and its multi-layer variant, deep neural collapse (DNC), describe a structured geometry that occurs in the features and weights of trained deep networks. Recent theoretical work by Sukenik et al. using a deep unconstrained feature model (UFM) suggests that DNC is suboptimal under mean squared error (MSE) loss. They heuristically argue that this is due to low-rank bias induced by L2 regularization. In this work, we extend this result to deep UFMs trained with cross-entropy loss, showing that high-rank structures—including DNC—are not generally optimal. We characterize the associated low-rank bias, proving a fixed bound on the number of non-negligible singular values at global minima as network depth increases. We further analyze the loss surface, demonstrating that DNC is more prevalent in the landscape than other critical configurations, which we argue explains its frequent empirical appearance. Our results are validated through experiments in deep UFMs and deep neural networks.

Understanding the dynamics of optimization algorithms in deep learning has become increasingly critical, especially as models grow in scale and complexity. Despite the empirical success of stochastic gradient descent (SGD) and its variants in finding solutions that generalize well, the precise mechanisms underlying this generalization remain poorly understood. A particularly intriguing aspect of this phenomenon is the bias of optimization algorithms towards certain types of minima—often flatter or simpler—especially in overparameterized regimes. While prior works have associated flatness of the loss landscape with better generalization, tools to mechanistically connect data, optimization algorithms, and the nature of the resulting minima are still limited. For instance, methods like Sharpness-Aware Minimization (SAM) have shown practical gains by explicitly promoting flatness, but lack a unified theoretical framework explaining their influence across different data structures and model architectures. In this work, we introduce a comprehensive linear stability analysis framework to dissect the behavior of optimization algorithms—SGD, random perturbations, and SAM—in neural networks, focusing particularly on two-layer ReLU models. Our approach is built upon a novel coherence measure that captures the interaction between data geometry and gradient similarity, providing new insights into why and how certain solutions are favored.

This paper proves a new fingerprinting method to embed the ownership information into a deep neural network (DNN) with theoretically guaranteed robustness to fine-tuning. Specifically, we prove that when the input feature of a convolutional layer only contains low-frequency components, specific frequency components of the convolutional filter will not be changed by gradient descent during the fine-tuning process, where we propose a revised Fourier transform to extract frequency components from the convolutional filter. Additionally, we also prove that these frequency components are equivariant to weight scaling and weight permutations. In this way, we design a fingerprint module to embed the fingerprint information into specific frequency components of convolutional filters. Preliminary experiments demonstrate the effectiveness of our method.

Understanding the inductive bias and generalization properties of large overparametrized machine learning models requires to characterize the dynamics of the training algorithm. We study the learning dynamics of large two-layer neural networks via dynamical mean field theory, a well established technique of non-equilibrium statistical physics. We show that, for large network width $m$, and large number of samples per input dimension $n/d$, the training dynamics exhibits a separation of timescales which implies: $(i)$ The emergence of a slow time scale associated with the growth in Gaussian/Rademacher complexity of the network; $(ii)$ Inductive bias towards small complexity if the initialization has small enough complexity; $(iii)$ A dynamical decoupling between feature learning and overfitting regimes; $(iv)$ A non-monotone behavior of the test error, associated `feature unlearning' regime at large times.

We introduce the \textit{Riemannian Proximal Sampler}, a method for sampling from densities defined on Riemannian manifolds. The performance of this sampler critically depends on two key oracles: the \textit{Manifold Brownian Increments (MBI)} oracle and the \textit{Riemannian Heat-kernel (RHK)} oracle. We establish high-accuracy sampling guarantees for the Riemannian Proximal Sampler, showing that generating samples with (\varepsilon)-accuracy requires (\mathcal{O}(\log(1/\varepsilon))) iterations in Kullback-Leibler divergence assuming access to exact oracles and (\mathcal{O}(\log^2(1/\varepsilon))) iterations in the total variation metric assuming access to sufficiently accurate inexact oracles. Furthermore, we present practical implementations of these oracles by leveraging heat-kernel truncation and Varadhan’s asymptotics. In the latter case, we interpret the Riemannian Proximal Sampler as a discretization of the entropy-regularized Riemannian Proximal Point Method on the associated Wasserstein space. We provide preliminary numerical results that illustrate the effectiveness of the proposed methodology.

Score-based generative models (SGMs) have emerged as one of the most popular classes of generative models. A substantial body of work now exists on the analysis of SGMs, focusing either on discretization aspects or on their statistical performance. In the latter case, bounds have been derived, under various metrics, between the true data distribution and the distribution induced by the SGM, often demonstrating polynomial convergence rates with respect to the number of training samples. However, these approaches adopt a largely approximation theory viewpoint, which tends to be overly pessimistic and relatively coarse. In particular, they fail to fully explain the empirical success of SGMs or capture the role of the optimization algorithm used in practice to train the score network. To support this observation, we first present simple experiments illustrating the concrete impact of optimization hyperparameters on the generalization ability of the generated distribution. Then, this paper aims to bridge this theoretical gap by providing the first algorithmic- and data-dependent generalization analysis for SGMs. In particular, we establish bounds that explicitly account for the optimization dynamics of the learning algorithm, offering new insights into the generalization behavior of SGMs. Our theoretical findings are supported by empirical results on several datasets.

We establish the universal approximation capability of single-layer, single-head self- and cross-attention mechanisms with minimal attached structures. Our key insight is to interpret single-head attention as an input domain-partition mechanism that assigns distinct values to subregions. This allows us to engineer the attention weights such that this assignment imitates the target function. Building on this, we prove that a single self-attention layer, preceded by sum-of-linear transformations, is capable of approximating any continuous function on a compact domain under the $L_\infty$-norm. Furthermore, we extend this construction to approximate any Lebesgue integrable function under $L_p$-norm for $1\leq p <\infty$. Lastly, we also extend our techniques and show that, for the first time, single-head cross-attention achieves the same universal approximation guarantees.

The sparse additive model (SpAM) offers a trade-off between interpretability and flexibility, and hence is a powerful model for high-dimensional research. This paper focuses on the variable selection, i.e., the univariate function selection problem in SpAM. We establish the minimax separation rates from both the perspectives of sparse multiple testing (FDR + FNR control) and support recovery (wrong recovery probability control). We further study how adaptation to unknown smoothness affects the minimax separation rate, and propose an adaptive selection procedure. Finally, we discuss the difference between estimation and selection in SpAM: Procedures achieving optimal function estimation may fail to achieve optimal univariate function selection.

Humans are remarkably adept at collaboration, able to infer the strengths and weaknesses of new partners in order to work successfully towards shared goals. To build AI systems with this capability, we must first understand its building blocks: does such flexibility require explicit, dedicated mechanisms for modelling others—or can it emerge spontaneously from the pressures of open-ended cooperative interaction? To investigate this question, we train simple model-free RNN agents to collaborate with a population of diverse partners. Using the 'Overcooked-AI' environment, we collect data from thousands of collaborative teams, and analyse agents' internal hidden states. Despite a lack of additional architectural features, inductive biases, or auxiliary objectives, the agents nevertheless develop structured internal representations of their partners' task abilities, enabling rapid adaptation and generalisation to novel collaborators. We investigated these internal models through probing techniques, and large-scale behavioural analysis. Notably, we find that structured partner modelling emerges when agents can influence partner behaviour by controlling task allocation. Our results show that partner modelling can arise spontaneously in model-free agents—but only under environmental conditions that impose the right kind of social pressure.

This paper investigates approximation-theoretic aspects of the in-context learning capability of the transformers in representing a family of noisy linear dynamical systems. Our first theoretical result establishes an upper bound on the approximation error of multi-layer transformers with respect to an $L^2$-testing loss uniformly defined across tasks. This result demonstrates that transformers with logarithmic depth can achieve error bounds comparable with those of the least-squares estimator. In contrast, our second result establishes a non-diminishing lower bound on the approximation error for a class of single-layer linear transformers, which suggests a depth-separation phenomenon for transformers in the in-context learning of dynamical systems. Moreover, this second result uncovers a critical distinction in the approximation power of single-layer linear transformers when learning from IID versus non-IID data.

In dueling bandits, an agent explores and exploits choices (i.e., arms) by learning from their stochastic feedback in the form of relative preferences. Prior related studies focused on unbiased feedback. In practice, however, the feedback provided by evaluators can be biased. For example, human users are likely to provide biased evaluation towards large language models due to their heterogeneous background. In this work, we aim to minimize the regret in dueling bandits considering evaluators’ biased feedback. We begin with a benchmark case where evaluators’ bias information is known. Solving the known-bias case is nontrivial, because the bias cannot be easily decoupled from the feedback. We overcome this challenge and propose an unbiased arm performance estimator and a bias-sensitive dueling bandits algorithm. We manage to analyze the regret, dealing with the complex form of the estimator, and show that the feedback either matching or opposing the ground-truth reduces the regret. Then, we study the case where evaluators’ bias information is unknown. The associated estimator can hardly be solved in closed-form due to the non-convexity of the estimator solving problem. We address this challenge and propose an extended bias-sensitive algorithm by incorporating block coordinate descent. This algorithm is proven to achieve the same order of regret (as in the known bias case) with a bounded error. Experiments show that when compared with baselines, our algorithms reduces the regret by up to 86.9%.

This paper examines the performance of ridge regression in reproducing kernel Hilbert spaces in the presence of noise that exhibits a finite number of higher moments. We establish excess risk bounds consisting of subgaussian and polynomial terms based on the well known integral operator framework. The dominant subgaussian component allows to achieve convergence rates that have previously only been derived under subexponential noise—a prevalent assumption in related work from the last two decades. These rates are optimal under standard eigenvalue decay conditions, demonstrating the asymptotic robustness of regularized least squares against heavy- tailed noise. Our derivations are based on a Fuk–Nagaev inequality for Hilbert-space valued random variables.

In this work, we consider the data-driven assortment optimization problem under the linear multinomial logit(MNL) choice model. We first establish a improved confidence region for the maximum likelihood estimator (MLE) of the $d$-dimensional linear MNL likelihood function that removes the explicit dependency on a problem-dependent parameter $\kappa^{-1}$ in previous result (Oh and Iyengar, 2021), which scales exponentially with the radius of the parameter set. Building on the confidence region result, we investigate the data-driven assortment optimization problem in both offline and online settings. In the offline setting, the previously best-known result scales as $\tilde{O}\left(\sqrt{\frac{d}{\kappa n_{S^\star}}}\right)$, where $n_{S^\star}$ the number of times that optimal assortment $S^\star$ is observed (Dong et al., 2023). We propose a new pessimistic-based algorithm that, under a burn-in condition, removes the dependency on $d,\kappa^{-1}$ in the leading order bound and works under a more relaxed coverage condition, without requiring the exact observation of $S^\star$. In the online setting, we propose the first algorithm to achieve $\tilde{O}(\sqrt{dT})$ regret without a multiplicative dependency on $\kappa^{-1}$. In both settings, our results nearly achieve the corresponding lower bound when reduced to the canonical $N$-item MNL problem, demonstrating their optimality.

This work examines risk bounds for nonparametric distributional regression estimators. For convex-constrained distributional regression, general upper bounds are established for the continuous ranked probability score (CRPS) and the worst-case mean squared error (MSE) across the domain. These theoretical results are applied to isotonic and trend filtering distributional regression, yielding convergence rates consistent with those for mean estimation. Furthermore, a general upper bound is derived for distributional regression under non-convex constraints, with a specific application to neural network-based estimators. Comprehensive experiments on both simulated and real data validate the theoretical contributions, demonstrating their practical effectiveness.

We sharply characterize the optimal first-order query complexity of agnostic active learning for all concept classes, and propose a new general active learning algorithm which achieves it. Remarkably, the optimal query complexity admits a leading term which is always strictly smaller than the sample complexity of passive supervised learning (by a factor proportional to the best-in-class error rate). This was not previously known to be possible in the agnostic setting. For comparison, in all previous general analyses, the leading term exhibits an additional factor, such as the disagreement coefficient or related complexity measure, and therefore only provides improvements over passive learning in restricted cases. The present work completely removes such factors from the leading term, implying that $\textit{every}$ concept class benefits from active learning in the non-realizable case. The results established in this work resolve an important long-standing open question central to the past two decades of research on the theory of agnostic active learning.

We say that a classifier is $\text{\emph{adversarially robust}}$ to perturbations of norm $r$ if, with high probability over a point $x$ drawn from the input distribution, there is no point within distance $\le r$ from $x$ that is classified differently. The $\text{\emph{boundary volume}}$ is the probability that a point falls within distance $r$ of a point with a different label. This work studies the task of learning a hypothesis with small boundary volume, where the input is distributed as a subgaussian isotropic log-concave distribution over $\mathbb{R}^d$. Linear threshold functions are adversarially robust; they have boundary volume proportional to $r$. Such concept classes are efficiently learnable by polynomial regression, which produces a polynomial threshold function (PTF), but PTFs in general may have boundary volume $\Omega(1)$, even for $r \ll 1$. We give an algorithm that agnostically learns linear threshold functions and returns a classfier with boundary volume $O(r+\varepsilon)$ at radius of perturbation $r$. The time and sample complexity of $d^{\tilde{O}(1/\varepsilon^2)}$ matches the complexity of polynomial regression. Our algorithm augments the classic approach of polynomial regression with three additional steps:\ $\quad$ a) performing the $\ell_1$-error regression under $\ell_1$ noise sensitivity constraints,\ $\quad$ b) a structured partitioning and rounding step that returns a Boolean classifier with error $\mathrm{opt} + O(\varepsilon)$ and noise sensitivity $O(r+\varepsilon)$ simultaneously, and \ $\quad c)$ a local corrector that ``smooths'' a function with low noise sensitivity into a function that is adversarially robust.

This paper provides the first expert sample complexity characterization for learning a Nash equilibrium from expert data in Markov Games. We show that a new quantity named the *single policy deviation concentrability coefficient* is unavoidable in the non-interactive imitation learning setting, and we provide an upper bound for behavioral cloning (BC) featuring such coefficient. BC exhibits substantial regret in games with high concentrability coefficient, leading us to utilize expert queries to develop and introduce two novel solution algorithms: MAIL-BRO and MURMAIL. The former employs a best response oracle and learns an $\varepsilon$-Nash equilibrium with $\mathcal{O}(\varepsilon^{-4})$ expert and oracle queries. The latter bypasses completely the best response oracle at the cost of a worse expert query complexity of order $\mathcal{O}(\varepsilon^{-8})$. Finally, we provide numerical evidence, confirming our theoretical findings.

Large language models (LLMs) have shown remarkable performance across diverse reasoning and generation tasks, and are increasingly deployed as agents in dynamic environments such as code generation and recommendation systems. However, many real-world applications, such as high-frequency trading and real-time competitive gaming, require decisions under strict latency constraints, where faster responses directly translate into higher rewards. Despite the importance of this latency–quality trade-off, it remains underexplored in the context of LLM-based agents. In this work, we present the first systematic study of this trade-off in real-time decision-making tasks. To support our investigation, we introduce two new benchmarks: HFTBench, a high-frequency trading simulation, and StreetFighter, a competitive gaming platform. Our analysis reveals that optimal latency–quality balance varies by task, and that sacrificing quality for lower latency can significantly enhance downstream performance. To address this, we propose FPX, an adaptive framework that dynamically selects model size and quantization level based on real-time demands. Our method achieves the best performance on both benchmarks, improving win rate by up to 80% in Street Fighter and boosting daily yield by up to 26.52% in trading, underscoring the need for latency-aware evaluation and deployment strategies for LLM-based agents. These results demonstrate the critical importance of latency-aware evaluation and deployment strategies for real-world LLM-based agents.

Combinatorial optimization problems involving multiple agents are notoriously challenging due to their NP-hard nature and the necessity for effective agent coordination. Despite advancements in learning-based methods, existing approaches often face critical limitations, including suboptimal agent coordination, poor generalization, and high computational latency. To address these issues, we propose PARCO (Parallel AutoRegressive Combinatorial Optimization), a general reinforcement learning framework designed to construct high-quality solutions for multi-agent combinatorial tasks efficiently. To this end, PARCO integrates three key novel components: (1) transformer-based communication layers to enable effective agent collaboration during parallel solution construction, (2) a multiple pointer mechanism for low-latency, parallel agent decision-making, and (3) priority-based conflict handlers to resolve decision conflicts via learned priorities. We evaluate PARCO in multi-agent vehicle routing and scheduling problems, where our approach outperforms state-of-the-art learning methods, demonstrating strong generalization ability and remarkable computational efficiency. We make our source code publicly available to foster future research: https://github.com/ai4co/parco.

Recent advances in language modeling and vision stem from training large models on diverse, multi‑task data. This paradigm has had limited impact in value-based reinforcement learning (RL), where improvements are often driven by small models trained in a single-task context. This is because in multi-task RL sparse rewards and gradient conflicts make optimization of temporal difference brittle. Practical workflows for generalist policies therefore avoid online training, instead cloning expert trajectories or distilling collections of single‑task policies into one agent. In this work, we show that the use of high-capacity value models trained via cross-entropy and conditioned on learnable task embeddings addresses the problem of task interference in online RL, allowing for robust and scalable multi‑task training. We test our approach on 7 multi-task benchmarks with over 280 unique tasks, spanning high degree-of-freedom humanoid control and discrete vision-based RL. We find that, despite its simplicity, the proposed approach leads to state-of-the-art single and multi-task performance, as well as sample-efficient transfer to new tasks.

Large language models have demonstrated impressive reasoning capabilities but are inherently limited by their knowledge reservoir. Retrieval-augmented reasoning mitigates this limitation by allowing LLMs to query external resources, but existing methods often retrieve irrelevant or noisy information, hindering accurate reasoning. In this paper, we propose AutoRefine, a reinforcement learning post-training framework that adopts a new "search-and-refine-during-think" paradigm. AutoRefine introduces explicit knowledge refinement steps between successive search calls, enabling the model to iteratively filter, distill, and organize evidence before generating an answer. Furthermore, we incorporate tailored retrieval-specific rewards alongside answer correctness rewards using group relative policy optimization. Experiments on single-hop and multi-hop QA benchmarks demonstrate that AutoRefine significantly outperforms existing approaches, particularly in complex, multi-hop reasoning scenarios. Detailed analysis shows that AutoRefine issues frequent, higher-quality searches and synthesizes evidence effectively.

World models represent a promising approach for training reinforcement learning agents with significantly improved sample efficiency. While most world model methods primarily rely on sequences of discrete latent variables to model environment dynamics, this compression often neglects critical visual details essential for reinforcement learning. Recent diffusion-based world models condition generation on a fixed context length of frames to predict the next observation, using separate recurrent neural networks to model rewards and termination signals. Although this architecture effectively enhances visual fidelity, the fixed context length approach inherently limits memory capacity. In this paper, we introduce EDELINE, a unified world model architecture that integrates state space models with diffusion models. Our approach outperforms existing baselines across visually challenging Atari 100k tasks, memory-demanding Crafter benchmark, and 3D first-person ViZDoom environments, demonstrating superior performance in all these diverse challenges. Code is available at https://github.com/LJH-coding/EDELINE.

Reinforcement learning (RL) has recently demonstrated strong potential in enhancing the reasoning capabilities of large language models (LLMs). Particularly, the "Zero" reinforcement learning introduced by Deepseek-R1-Zero, enables direct RL training of base LLMs without relying on an intermediate supervised fine-tuning stage. Despite these advancements, current works for LLM reasoning mainly focus on mathematical and coding domains, largely due to data abundance and the ease of answer verification. This limits the applicability and generalization of such models to broader domains, where questions often have diverse answer representations, and data is more scarce. In this paper, we propose General-Reasoner, a novel training framework designed to enhance LLM reasoning capabilities across diverse domains. Our key contributions include: (1) constructing a large-scale, high-quality dataset of questions with verifiable answers curated by web crawling, covering a wide range of disciplines; and (2) developing a generative model-based answer verifier, which replaces traditional rule-based verification with the capability of chain-of-thought and context-awareness. We train a series of models and evaluate them on a wide range of datasets covering wide domains like physics, chemistry, finance, electronics etc. Our comprehensive evaluation across these 12 benchmarks (e.g. MMLU-Pro, GPQA, SuperGPQA, TheoremQA, BBEH and MATH AMC) demonstrates that General-Reasoner outperforms existing baseline methods, achieving robust and generalizable reasoning performance while maintaining superior effectiveness in mathematical reasoning tasks.

Natural Language to SQL (NL2SQL) enables intuitive interactions with databases by transforming natural language queries into structured SQL statements. Despite recent advancements in enhancing human-computer interaction within database applications, significant challenges persist, particularly regarding the inference performance in complex scenarios involving multi-table joins and nested queries. Current methodologies primarily utilize supervised fine-tuning (SFT) to train the NL2SQL model, which may limit adaptability and interpretability in new environments (e.g., finance and healthcare). In order to enhance the reasoning performance of the NL2SQL model in the above complex situations, we introduce SQL-R1, a novel NL2SQL reasoning model trained by the reinforcement learning (RL) algorithms. We design a specialized RL-based reward function tailored for NL2SQL tasks and discussed the impact of cold start and synthetic data on the effectiveness of intensive training. In addition, we achieve competitive accuracy using only a tiny amount of synthetic NL2SQL data for augmented training and further explore data engineering for RL. In existing experiments, SQL-R1 achieves execution accuracy of 88.6\% and 67.1\% on the benchmark Spider and BIRD, respectively. The code is available at https://github.com/IDEA-FinAI/SQL-R1.

Massively parallel GPU simulation environments have accelerated reinforcement learning (RL) research by enabling fast data collection for on-policy RL algorithms like Proximal Policy Optimization (PPO). To maximize throughput, it is common to use short rollouts per policy update, increasing the update-to-data (UTD) ratio. However, we find that, in this setting, standard synchronous resets introduce harmful nonstationarity, skewing the learning signal and destabilizing training. We introduce staggered resets, a simple yet effective technique where environments are initialized and reset at varied points within the task horizon. This yields training batches with more uniform state visitation distributions, reducing the nonstationarity induced by synchronized rollouts. We characterize dimensions along which RL environments can benefit significantly from staggered resets through toy environments. We then apply this technique to challenging high-dimensional robotics environments, achieving significantly higher sample efficiency, faster wall-clock convergence, and stronger final performance. Finally, this technique scales better with more parallel environments compared to naive synchronized rollouts, yielding more optimal utilization of computational resources.

Data-driven algorithm selection is a powerful approach for choosing effective heuristics for computational problems. It operates by evaluating a set of candidate algorithms on a collection of representative training instances and selecting the one with the best empirical performance. However, running each algorithm on every training instance is computationally expensive, making scalability a central challenge. In practice, a common workaround is to evaluate algorithms on smaller proxy instances derived from the original inputs. However, this practice has remained largely ad hoc and lacked theoretical grounding. We provide the first theoretical foundations for this practice by formalizing the notion of size generalization: predicting an algorithm's performance on a large instance by evaluating it on a smaller, representative instance, subsampled from the original instance. We provide size generalization guarantees for three widely used clustering algorithms (single-linkage, k-means++, and Gonzalez's k-centers heuristic) and two canonical max-cut algorithms (Goemans-Williamson and Greedy). We characterize the subsample size sufficient to ensure that performance on the subsample reflects performance on the full instance, and our experiments support these findings.

In recent years, data poisoning attacks have been increasingly designed to appear harmless and even beneficial, often with the intention of verifying dataset ownership or safeguarding private data from unauthorized use. However, these developments have the potential to cause misunderstandings and conflicts, as data poisoning has traditionally been regarded as a security threat to machine learning systems. To address this issue, it is imperative for harmless poisoning generators to claim ownership of their generated datasets, enabling users to identify potential poisoning to prevent misuse. In this paper, we propose the deployment of watermarking schemes as a solution to this challenge. We introduce two provable and practical watermarking approaches for data poisoning: post-poisoning watermarking and poisoning-concurrent watermarking. Our analyses demonstrate that when the watermarking length is $\Theta(\sqrt{d}/\epsilon_w)$ for post-poisoning watermarking, and falls within the range of $\Theta(1/\epsilon_w^2)$ to $O(\sqrt{d}/\epsilon_p)$ for poisoning-concurrent watermarking, the watermarked poisoning dataset provably ensures both watermarking detectability and poisoning utility, certifying the practicality of watermarking under data poisoning attacks. We validate our theoretical findings through experiments on several attacks, models, and datasets.

In this paper, we consider the related problems of multicalibration --- a multigroup fairness notion and omniprediction --- a simultaneous loss minimization paradigm, both in the distributional and online settings. The recent work of Garg et al. (2024) raised the open problem of whether it is possible to efficiently achieve $\tilde{\mathcal{O}}(\sqrt{T})$ $\ell_{2}$-multicalibration error against bounded linear functions. In this paper, we answer this question in a strongly affirmative sense. We propose an efficient algorithm that achieves $\tilde{\mathcal{O}}(T^{\frac{1}{3}})$ $\ell_{2}$-swap multicalibration error (both in high probability and expectation). On propagating this bound onward, we obtain significantly improved rates for $\ell_{1}$-swap multicalibration and swap omniprediction for a loss class of convex Lipschitz functions. In particular, we show that our algorithm achieves $\tilde{\mathcal{O}}(T^{\frac{2}{3}})$ $\ell_{1}$-swap multicalibration and swap omniprediction errors, thereby improving upon the previous best-known bound of $\tilde{\mathcal{O}}(T^{\frac{7}{8}})$. As a consequence of our improved online results, we further obtain several improved sample complexity rates in the distributional setting. In particular, we establish a $\tilde{\mathcal{O}}(\varepsilon ^ {-3})$ sample complexity of efficiently learning an $\varepsilon$-swap omnipredictor for the class of convex and Lipschitz functions, $\tilde{\mathcal{O}}(\varepsilon ^{-2.5})$ sample complexity of efficiently learning an $\varepsilon$-swap agnostic learner for the squared loss, and $\tilde{\mathcal{O}}(\varepsilon ^ {-5}), \tilde{\mathcal{O}}(\varepsilon ^ {-2.5})$ sample complexities of learning $\ell_{1}, \ell_{2}$-swap multicalibrated predictors against linear functions, all of which significantly improve on the previous best-known bounds.

In contrast to the classic formulation of partial monitoring, linear partial monitoring can model infinite outcome spaces, while imposing a linear structure on both the losses and the observations. This setting can be viewed as a generalization of linear bandits where loss and feedback are decoupled in a flexible manner. In this work, we address a nonstochastic (adversarial), finite-actions version of the problem through a simple instance of the exploration-by-optimization method that is amenable to efficient implementation. We derive regret bounds that depend on the game structure in a more transparent manner than previous theoretical guarantees for this paradigm. Our bounds feature instance-specific quantities that reflect the degree of alignment between observations and losses, and resemble known guarantees in the stochastic setting. Notably, they achieve the standard $\sqrt{T}$ rate in easy (locally observable) games and $T^{2/3}$ in hard (globally observable) games, where $T$ is the time horizon. We instantiate these bounds in a selection of old and new partial information settings subsumed by this model, and illustrate that the achieved dependence on the game structure can be tight in interesting cases.

Adversarial training has emerged as a key technique to enhance model robustness against adversarial input perturbations. Many of the existing methods rely on computationally expensive min-max problems that limit their application in practice. We propose a novel formulation of adversarial training in reproducing kernel Hilbert spaces, shifting from input to feature-space perturbations. This reformulation enables the exact solution of inner maximization and efficient optimization. It also provides a regularized estimator that naturally adapts to the noise level and the smoothness of the underlying function. We establish conditions under which the feature-perturbed formulation is a relaxation of the original problem and propose an efficient optimization algorithm based on iterative kernel ridge regression. We provide generalization bounds that help to understand the properties of the method. We also extend the formulation to multiple kernel learning. Empirical evaluation shows good performance in both clean and adversarial settings.

Meta-learning has achieved significant advancements, with generalization emerging as a key metric for evaluating meta-learning algorithms. While recent studies have mainly focused on training strategies, data-split methods, and tightening generalization bounds, they often ignore the impact of inner-levels on generalization. To bridge this gap, this paper focuses on several prominent meta-learning algorithms and establishes two generalization analytical frameworks for them based on their inner-processes: the Gradient Descent Framework (GDF) and the Proximal Descent Framework (PDF). Within these frameworks, we introduce two novel algorithmic stability definitions and derive the corresponding generalization bounds. Our findings reveal a trade-off of inner-levels under GDF, whereas PDF exhibits a beneficial relationship. Moreover, we highlight the critical role of the meta-objective function in minimizing generalization error. Inspired by this, we propose a new, simplified meta-objective function definition to enhance generalization performance. Many real-world experiments support our findings and show the improvement of the new meta-objective function.

The VC-dimension is a well-studied and fundamental complexity measure of a set system (or hypergraph) that is central to many areas of machine learning. We establish several new results on the complexity of computing the VC-dimension. In particular, given a hypergraph $\mathcal{H}=(\mathcal{V},\mathcal{E})$, we prove that the naive $2^{\mathcal{O}(|\mathcal{V}|)}$-time algorithm is asymptotically tight under the Exponential Time Hypothesis (ETH). We then prove that the problem admits a $1$-additive fixed-parameter approximation algorithm when parameterized by the maximum degree of $\mathcal{H}$ and a fixed-parameter algorithm when parameterized by its dimension, and that these are essentially the only such exploitable structural parameters. Lastly, we consider a generalization of the problem, formulated using graphs, which captures the VC-dimension of both set systems and graphs. We design a $2^{\mathcal{O}(\texttt{tw}\cdot \log \texttt{tw})}\cdot |V|$-time algorithm for any graph $G=(V,E)$ of treewidth $\texttt{tw}$ (which, for a set system, applies to the treewidth of its incidence graph). This is in contrast with closely related problems that require a double-exponential dependency on the treewidth (assuming the ETH).

We propose a framework for hypothesis testing on conditional probability distributions, which we then use to construct statistical tests of functionals of conditional distributions. These tests identify the inputs where the functionals differ with high probability, and include tests of conditional moments or two-sample tests. Our key idea is to transform confidence bounds of a learning method into a test of conditional expectations. We instantiate this principle for kernel ridge regression (KRR) with subgaussian noise. An intermediate data embedding then enables more general tests — including conditional two-sample tests — via kernel mean embeddings of distributions. To have guarantees in this setting, we generalize existing pointwise-in-time or time-uniform confidence bounds for KRR to previously-inaccessible yet essential cases such as infinite-dimensional outputs with non-trace-class kernels. These bounds also circumvent the need for independent data, allowing for instance online sampling. To make our tests readily applicable in practice, we introduce bootstrapping schemes leveraging the parametric form of testing thresholds identified in theory to avoid tuning inaccessible parameters. We illustrate the tests on examples, including one in process monitoring and comparison of dynamical systems. Overall, our results establish a comprehensive foundation for conditional testing on functionals, from theoretical guarantees to an algorithmic implementation, and advance the state of the art on confidence bounds for vector-valued least squares estimation.

We revisit the problem of private online learning, in which a learner receives a sequence of $T$ data points and has to respond at each time-step a hypothesis. It is required that the entire stream of output hypotheses should satisfy differential privacy. Prior work of Golowich and Livni [2021] established that every concept class $\mathcal{H}$ with finite Littlestone dimension $d$ is privately online learnable in the realizable setting. In particular, they proposed an algorithm that achieves an $O_{d}(\log T)$ mistake bound against an oblivious adversary. However, their approach yields a suboptimal $\tilde{O}\_{d}(\sqrt{T})$ bound against an adaptive adversary. In this work, we present a new algorithm with a mistake bound of $O_{d}(\log T)$ against an adaptive adversary, closing this gap. We further investigate the problem in the agnostic setting, which is more general than the realizable setting as it does not impose any assumptions on the data. We give an algorithm that obtains a sublinear regret of $\tilde{O}_d(\sqrt{T})$ for generic Littlestone classes, demonstrating that they are also privately online learnable in the agnostic setting.

We study the distributed multi-agent multi-armed bandit problem with heterogeneous rewards over random communication graphs. Uniquely, at each time step $t$ agents communicate over a time-varying random graph $\mathcal{G}\_t$ generated by applying the Erdős–Rényi model to a fixed connected base graph $\mathcal{G}$ (for classical Erdos-Rényi graphs, $\mathcal{G}$ is a complete graph), where each potential edge in $\mathcal{G}$ is randomly and independently present with the link probability $p$. Notably, the resulting random graph is not necessarily connected at each time step. Each agent's arm rewards follow time-invariant distributions, and the reward distribution for the same arm may differ across agents. The goal is to minimize the cumulative expected regret relative to the global mean reward of each arm, defined as the average of that arm’s mean rewards across all agents. To this end, we propose a fully distributed algorithm that integrates the arm elimination strategy with the random gossip algorithm. We theoretically show that the regret upper bound is of order $\log T$ and is highly interpretable, where $T$ is the time horizon. It includes the optimal centralized regret $\mathcal O\left(\sum_{k: \Delta_k>0} \frac{\log T}{\Delta_k}\right)$ and an additional term $\mathcal O\left(\frac{N^2 \log T}{p \lambda_{N-1}(\operatorname{Lap}(\mathcal{G}))} + \frac{KN^2 \log T}{p}\right)$ where $N$ and $K$ denote the total number of agents and arms, respectively. This term reflects the impact of $\mathcal G$'s algebraic connectivity $\lambda_{N-1}(\operatorname{Lap}(\mathcal{G}))$ and the link probability $p$, and thus highlights a fundamental trade-off between communication efficiency and regret. As a by-product, we show a nearly optimal regret lower bound. Finally, our numerical experiments not only show the superiority of our algorithm over existing benchmarks, but also validate the theoretical regret scaling with problem complexity.

In-context reinforcement learning (ICRL) has emerged as a promising paradigm for adapting RL agents to downstream tasks through prompt conditioning. However, two notable challenges remain in fully harnessing in-context learning within RL domains: the intrinsic multi-modality of the state-action-reward data and the diverse, heterogeneous nature of decision tasks. To tackle these challenges, we propose T2MIR (Token- and Task-wise MoE for In-context RL), an innovative framework that introduces architectural advances of mixture-of-experts (MoE) into transformer-based decision models. T2MIR substitutes the feedforward layer with two parallel layers: a token-wise MoE that captures distinct semantics of input tokens across multiple modalities, and a task-wise MoE that routes diverse tasks to specialized experts for managing a broad task distribution with alleviated gradient conflicts. To enhance task-wise routing, we introduce a contrastive learning method that maximizes the mutual information between the task and its router representation, enabling more precise capture of task-relevant information. The outputs of two MoE components are concatenated and fed into the next layer. Comprehensive experiments show that T2MIR significantly facilitates in-context learning capacity and outperforms various types of baselines. We bring the potential and promise of MoE to ICRL, offering a simple and scalable architectural enhancement to advance ICRL one step closer toward achievements in language and vision communities. Our code is available at https://github.com/NJU-RL/T2MIR.

Boosting is a key method in statistical learning, allowing for converting weak learners into strong ones. While well studied in the realizable case, the statistical properties of weak-to-strong learning remain less understood in the agnostic setting, where there are no assumptions on the distribution of the labels. In this work, we propose a new agnostic boosting algorithm with substantially improved sample complexity compared to prior works under very general assumptions. Our approach is based on a reduction to the realizable case, followed by a margin-based filtering of high-quality hypotheses. Furthermore, we show a nearly-matching lower bound, settling the sample complexity of agnostic boosting up to logarithmic factors.

We introduce Open-Reasoner-Zero, the first open source implementation of large-scale reasoning-oriented RL training on the base model focusing on scalability, simplicity and accessibility. Through extensive experiments, we demonstrate that a minimalist approach, vanilla PPO with GAE ($\lambda=1$, $\gamma=1$) and straightforward rule-based rewards, without any KL regularization, is sufficient to scale up both benchmark performance and response length, replicating the scaling phenomenon observed in DeepSeek-R1-Zero. Using the same base model as DeepSeek-R1-Zero-Qwen-32B, our implementation achieves superior performance across AIME2024, MATH500, and GPQA Diamond, while demonstrating remarkable efficiency—requiring only 1/10 of the training steps compared to the DeepSeek-R1-Zero pipeline. We validate that this recipe generalizes well across diverse training domains and different model families without algorithmic modifications. Moreover, our analysis not only covers training dynamics and ablation for critical design choices, but also quantitatively show how the learned critic in Reasoner-Zero training effectively identifies and devalues repetitive response patterns, yielding more robust advantage estimations and enhancing training stability. Embracing the principles of open-source, we release our source code, parameter settings, training data, and model weights across various sizes, fostering reproducibility and encouraging further exploration of the properties of related models.

Large Language Models (LLMs) have demonstrated remarkable progress in complex reasoning tasks through both post-training and test-time scaling laws. While prevalent test-time scaling approaches are often realized by using external reward models to guide the model generation process, we find that only marginal gains can be acquired when scaling a model post-trained on specific reasoning tasks. We identify that the limited improvement stems from distribution discrepancies between the specific post-trained generator and the general reward model. To address this, we propose a framework that incentivizes LLMs to self-verify their own answers. By unifying answer generation and verification within a single reinforcement learning (RL) process, we train models that can effectively assess the correctness of their own solutions. The trained model can further scale its performance at inference time by verifying its generations, without the need for external verifiers. We train our self-verification models based on Qwen2.5-Math-7B and DeepSeek-R1-Distill-Qwen-1.5B, demonstrating their capabilities across varying reasoning context lengths. Experiments on multiple mathematical reasoning benchmarks show that our models can not only improve post-training performance but also enable effective test-time scaling. Our code is available at https://github.com/mansicer/self-verification.

Large language models (LLMs) have significantly advanced in reasoning tasks through reinforcement learning (RL) optimization, achieving impressive capabilities across various challenging benchmarks. However, our empirical analysis reveals a critical drawback: reasoning-oriented RL fine-tuning significantly increases the prevalence of hallucinations. We theoretically analyze the RL training dynamics, identifying high-variance gradient, entropy-induced randomness, and susceptibility to spurious local optima as key factors leading to hallucinations. To address this drawback, we propose Factuality-aware Step-wise Policy Optimization (FSPO), an innovative RL fine-tuning algorithm incorporating explicit factuality verification at each reasoning step. FSPO leverages automated verification against given evidence to dynamically adjust token-level advantage values, incentivizing factual correctness throughout the reasoning process. Experiments across mathematical reasoning and hallucination benchmarks using Qwen2.5 and Llama models demonstrate that FSPO effectively reduces hallucinations while enhancing reasoning accuracy, substantially improving both reliability and performance.

Neural scaling laws are observed in a range of domains, to date with no universal understanding of why they occur. Recent theories suggest that loss power laws arise from Zipf's law, a power law observed in domains like natural language. One theory suggests that language scaling laws emerge when Zipf-distributed task quanta are learned in descending order of frequency. In this paper we examine power-law scaling in AlphaZero, a reinforcement learning algorithm, using a model of language-model scaling. We find that game states in training and inference data scale with Zipf's law, which is known to arise from the tree structure of the environment, and examine the correlation between scaling-law and Zipf's-law exponents. In agreement with the quanta scaling model, we find that agents optimize state loss in descending order of frequency, even though this order scales inversely with modelling complexity. We also find that inverse scaling, the failure of models to improve with size, is correlated with unusual Zipf curves where end-game states are among the most frequent states. We show evidence that larger models shift their focus to these less-important states, sacrificing their understanding of important early-game states.

Many real-world control problems require continual policy adjustments to balance multiple objectives, which requires the acquisition of high-quality policies to cover diverse preferences. Multi-Objective Reinforcement Learning (MORL) provides a general framework to solve such problems. However, current MORL methods suffer from high sample complexity, primarily due to the neglect of efficient knowledge sharing and conflicts in optimization with different preferences. To this end, this paper introduces a novel framework, Conflict Objective Regularization in Latent Space (COLA). To enable efficient knowledge sharing, COLA establishes a shared latent representation space for common knowledge, which can avoid redundant learning under different preferences. Besides, COLA introduces a regularization term for the value function to mitigate the negative effects of conflicting preferences on the value function approximation, thereby improving the accuracy of value estimation. The experimental results across various multi-objective continuous control tasks demonstrate the significant superiority of COLA over the state-of-the-art MORL baselines. Code is available at https://github.com/yeshenpy/COLA.

In this paper, we consider a block coordinate descent (BCD) algorithm for training deep neural networks and provide a new global convergence guarantee under strictly monotonically increasing activation functions. While existing works demonstrate convergence to stationary points for BCD in neural networks, our contribution is the first to prove convergence to global minima, ensuring arbitrarily small loss. We show that the loss with respect to the output layer decreases exponentially while the loss with respect to the hidden layers remains well-controlled. Additionally, we derive generalization bounds using the Rademacher complexity framework, demonstrating that BCD not only achieves strong optimization guarantees but also provides favorable generalization performance. Moreover, we propose a modified BCD algorithm with skip connections and non-negative projection, extending our convergence guarantees to ReLU activation, which are not strictly monotonic. Empirical experiments confirm our theoretical findings, showing that the BCD algorithm achieves a small loss for strictly monotonic and ReLU activations.

We investigate scaling laws for stochastic momentum algorithms on the power law random features model, parameterized by data complexity, target complexity, and model size. When trained with a stochastic momentum algorithm, our analysis reveals four distinct loss curve shapes determined by varying data-target complexities. While traditional stochastic gradient descent with momentum (SGD-M) yields identical scaling law exponents to SGD, dimension-adapted Nesterov acceleration (DANA) improves these exponents by scaling momentum hyperparameters based on model size and data complexity. This outscaling phenomenon, which also improves compute-optimal scaling behavior, is achieved by DANA across a broad range of data and target complexities, while traditional methods fall short. Extensive experiments on high-dimensional synthetic quadratics validate our theoretical predictions and large-scale text experiments with LSTMs show DANA's improved loss exponents over SGD hold in a practical setting.

Repeated multi-unit auctions, where a seller allocates multiple identical items over many rounds, are common mechanisms in electricity markets and treasury auctions. We compare the two predominant formats: uniform-price and discriminatory auctions, focusing on the perspective of a single bidder learning to bid against stochastic adversaries. We characterize the learning difficulty in each format, showing that the regret scales similarly for both auction formats under both full-information and bandit feedback, as $\tilde{\Theta} ( \sqrt{T} )$ and $\tilde{\Theta} ( T^{2/3} )$, respectively. However, analysis beyond worst-case regret reveals structural differences: uniform-price auctions may admit faster learning rates, with regret scaling as $\tilde{\Theta} ( \sqrt{T} )$ in settings where discriminatory auctions remain at $\tilde{\Theta} ( T^{2/3} )$. Finally, we provide a specific analysis for auctions in which the other participants are symmetric and have unit-demand, and show that in these instances a similar regret rate separation appears.

This work establishes that sparse Bayesian neural networks achieve optimal posterior contraction rates over anisotropic Besov spaces and their hierarchical compositions. These structures reflect the intrinsic dimensionality of the underlying function, thereby mitigating the curse of dimensionality. Our analysis shows that Bayesian neural networks equipped with either sparse or continuous shrinkage priors attain the optimal rates which are dependent on the intrinsic dimension of the true structures. Moreover, we show that these priors enable rate adaptation, allowing the posterior to contract at the optimal rate even when the smoothness level of the true function is unknown. The proposed framework accommodates a broad class of functions, including additive and multiplicative Besov functions as special cases. These results advance the theoretical foundations of Bayesian neural networks and provide rigorous justification for their practical effectiveness in high-dimensional, structured estimation problems.

Multimodal learning systems often struggle in non-stationary environments due to concept drift, where changing data distributions can degrade performance. Modality-specific drifts and the lack of mechanisms for continuous, stable adaptation compound this challenge. This paper introduces LS-OGD, a novel adaptive control framework for robust multimodal learning in the presence of concept drift. LS-OGD uses an online controller that dynamically adjusts the model's learning rate and the fusion weights between different data modalities in response to detected drift and evolving prediction errors. We prove that under bounded drift conditions, the LS-OGD system's prediction error is uniformly ultimately bounded and converges to zero if the drift ceases. Additionally, we demonstrate that the adaptive fusion strategy effectively isolates and mitigates the impact of severe modality-specific drift, thereby ensuring system resilience and fault tolerance. These theoretical guarantees establish a principled foundation for developing reliable and continuously adapting multimodal learning systems.

We prove the first generalization bound for large-margin halfspaces that is asymptotically tight in the tradeoff between the margin, the fraction of training points with the given margin, the failure probability and the number of training points.

Calibrating blackbox machine learning models to achieve risk control is crucial to ensure reliable decision-making. A rich line of literature has been studying how to calibrate a model so that its predictions satisfy explicit finite-sample statistical guarantees under a fixed, static, and unknown data-generating distribution. However, prediction-supported decisions may influence the outcome they aim to predict, a phenomenon named performativity of predictions, which is commonly seen in social science and economics. In this paper, we introduce Performative Risk Control, a framework to calibrate models to achieve risk control under performativity with provable theoretical guarantees. Specifically, we provide an iteratively refined calibration process, where we ensure the predictions are improved and risk-controlled throughout the process. We also study different types of risk measures and choices of tail bounds. Lastly, we demonstrate the effectiveness of our framework by numerical experiments on the task of predicting credit default risk. To the best of our knowledge, this work is the first one to study statistically rigorous risk control under performativity, which will serve as an important safeguard against a wide range of strategic manipulation in decision-making processes.

Projected policy gradient (PPG) is a basic policy optimization method in reinforcement learning. Given access to exact policy evaluations, previous studies have established the sublinear convergence of PPG for sufficiently small step sizes based on the smoothness and the gradient domination properties of the value function. However, as the step size goes to infinity, PPG reduces to the classic policy iteration method, which suggests the convergence of PPG even for large step sizes. In this paper, we fill this gap and show that PPG admits a sublinear convergence for any constant step sizes. Due to the existence of the state-wise visitation measure in the expression of policy gradient, the existing optimization-based analysis framework for a preconditioned version of PPG (i.e., projected Q-ascent) is not applicable, to the best of our knowledge. Instead, we proceed the proof by computing the state-wise improvement lower bound of PPG based on its inherent structure. In addition, the finite iteration convergence of PPG for any constant step size is further established, which is also new.

In reinforcement learning, distributional off-policy evaluation (OPE) focuses on estimating the return distribution of a target policy using offline data collected under a different policy. This work focuses on extending the widely used fitted Q-evaluation---developed for expectation-based reinforcement learning---to the distributional OPE setting. We refer to this extension as fitted distributional evaluation (FDE). While only a few related approaches exist, there remains no unified framework for designing FDE methods. To fill this gap, we present a set of guiding principles for constructing theoretically grounded FDE methods. Building on these principles, we develop several new FDE methods with convergence analysis and provide theoretical justification for existing methods, even in non-tabular environments. Extensive experiments, including simulations on linear quadratic regulators and Atari games, demonstrate the superior performance of the FDE methods.

Establishing stability certificates for closed-loop systems under reinforcement learning (RL) policies is essential to move beyond empirical performance and offer guarantees of system behavior. Classical Lyapunov methods require a strict stepwise decrease in the Lyapunov function but such certificates are difficult to construct for learned policies. The RL value function is a natural candidate but it is not well understood how it can be adapted for this purpose. To gain intuition, we first study the linear quadratic regulator (LQR) problem and make two key observations. First, a Lyapunov function can be obtained from the value function of an LQR policy by augmenting it with a residual term related to the system dynamics and stage cost. Second, the classical Lyapunov decrease requirement can be relaxed to a generalized Lyapunov condition requiring only decrease on average over multiple time steps. Using this intuition, we consider the nonlinear setting and formulate an approach to learn generalized Lyapunov functions by augmenting RL value functions with neural network residual terms. Our approach successfully certifies the stability of RL policies trained on Gymnasium and DeepMind Control benchmarks. We also extend our method to jointly train neural controllers and stability certificates using a multi-step Lyapunov loss, resulting in larger certified inner approximations of the region of attraction compared to the classical Lyapunov approach. Overall, our formulation enables stability certification for a broad class of systems with learned policies by making certificates easier to construct, thereby bridging classical control theory and modern learning-based methods.

We analyze the global convergence of the single-timescale actor-critic (AC) algorithm for the infinite-horizon discounted Markov Decision Processes (MDPs) with finite state spaces. To this end, we introduce an elegant analytical framework for handling complex, coupled recursions inherent in the algorithm. Leveraging this framework, we establish that the algorithm converges to an $\epsilon$-close \textbf{globally optimal} policy with a sample complexity of $ O(\epsilon^{-3}) $. This significantly improves upon the existing complexity of $O(\epsilon^{-2})$ to achieve $\epsilon$-close \textbf{stationary policy}, which is equivalent to the complexity of $O(\epsilon^{-4})$ to achieve $\epsilon$-close \textbf{globally optimal} policy using gradient domination lemma. Furthermore, we demonstrate that to achieve this improvement, the step sizes for both the actor and critic must decay as $ O(k^{-\frac{2}{3}}) $ with iteration $k$, diverging from the conventional $O(k^{-\frac{1}{2}}) $ rates commonly used in (non)convex optimization.

The influence function (IF) of a statistical functional is the Riesz representer of its derivative, also known as its first variation and Fisher-Rao gradient. It is a key object for numerical optimization over probability measures, semiparametric efficiency theory, standard constructions of efficient estimators, and an arsenal of inference methods for these estimators. Yet, deriving the IF analytically is often an obstruction for practitioners. To automate this task, we develop a novel spectral representation of the IF that lends itself to a low-rank functional estimator in a reproducing kernel Hilbert space (rkHs). Our estimator (i) does not require analytic derivations by the user, (ii) relies on kernel Principal Component Analysis and numerical pathwise derivatives along these components. We present the derivation of the representation and prove consistency of the low-rank rkHs estimator.

We study the problem of computing Chamfer distance in the fully dynamic setting, where two set of points $A, B \subset \mathbb{R}^{d}$, each of size up to $n$, dynamically evolve through point insertions or deletions and the goal is to efficiently maintain an approximation to $dist_{\mathrm{CH}}(A,B) = \sum_{a \in A} \min_{b \in B} dist(a,b)$, where $dist$ is a distance measure. Chamfer distance is a widely used dissimilarity metric for point clouds, with many practical applications that require repeated evaluation on dynamically changing datasets, e.g., when used as a loss function in machine learning. In this paper, we present the first dynamic algorithm for maintaining an approximation of the Chamfer distance under the $\ell_p$ norm for $p \in$ {$1,2$}. Our algorithm reduces to approximate nearest neighbor (ANN) search with little overhead. Plugging in standard ANN bounds, we obtain $(1+\epsilon)$-approximation in $\tilde{O}(\epsilon^{-d})$ update time and $O(1/\epsilon)$-approximation in $\tilde{O}(d n^{\epsilon^2} \epsilon^{-4})$ update time. We evaluate our method on real-world datasets and demonstrate that it performs competitively against natural baselines.

Recently, there has been a growing focus on determining the minimum width requirements for achieving the universal approximation property in deep, narrow Multi-Layer Perceptrons (MLPs). Among these challenges, one particularly challenging task is approximating a continuous function under the uniform norm, as indicated by the significant disparity between its lower and upper bounds. To address this problem, we propose a framework that simplifies finding the minimum width for deep, narrow MLPs into determining a purely geometrical function denoted as $w(d_x, d_y)$. This function relies solely on the input and output dimensions, represented as $d_x$ and $d_y$, respectively. To achieve this, we first demonstrate that deep, narrow MLPs, when provided with a small additional width, can approximate any $C^2$-diffeomorphism. Subsequently, using this result, we prove that $w(d_x, d_y)$ equates to the optimal minimum width required for deep, narrow MLPs to achieve universality. By employing the aforementioned framework and the Whitney embedding theorem, we provide an upper bound for the minimum width, given by $\operatorname{max}(2d_x+1, d_y) + \alpha(\sigma)$, where $0 \leq \alpha(\sigma) \leq 2$ represents a constant depending explicitly on the activation function. Furthermore, we provide novel optimal values for the minimum width in several settings, including $w(2,2)=w(2,3) = 4$.

Uncertainty quantification (UQ) is essential for safe deployment of generative AI models such as large language models (LLMs), especially in high-stakes applications. Conformal prediction (CP) offers a principled uncertainty quantification framework, but classical methods focus on regression and classification, relying on geometric distances or softmax scores--tools that presuppose structured outputs. We depart from this paradigm by studying CP in a query-only setting, where prediction sets must be constructed solely from finite queries to a black-box generative model, introducing a new trade-off between coverage, test-time query budget, and informativeness. We introduce Conformal Prediction with Query Oracle (CPQ), a framework characterizing the optimal interplay between these objectives. Our finite-sample algorithm is built on two core principles: one governs the optimal query policy, and the other defines the optimal mapping from queried samples to prediction sets. Remarkably, both are rooted in the classical missing mass problem in statistics. Specifically, the optimal query policy depends on the rate of decay--or the derivative--of the missing mass, for which we develop a novel estimator. Meanwhile, the optimal mapping hinges on the missing mass itself, which we estimate using Good-Turing estimators. We then turn our focus to implementing our method for language models, particularly in open-ended LLM tasks involving question answering, multi-step reasoning, and structured information extraction, where outputs are vast, variable, and often under-specified. Fine-grained experiments on three real-world open-ended tasks and two LLMs, show CPQ's applicability to any black-box LLM and highlight: (1) individual contribution of each principle to CPQ’s performance, and (2) CPQ's ability to yield significantly more informative prediction sets than existing conformal methods for language uncertainty quantification.

The efficient deployment of large language models (LLMs) in online settings requires optimizing inference performance under stringent latency constraints, particularly the time-to-first-token (TTFT) and time-per-output-token (TPOT). This paper focuses on the query scheduling problem for LLM inference with prefix reuse, a technique that leverages shared prefixes across queries to reduce computational overhead. Our work reveals previously unknown limitations of the existing first-come-first-serve (FCFS) and longest-prefix-match (LPM) scheduling strategies with respect to satisfying latency constraints. We present a formal theoretical framework for LLM query scheduling under RadixAttention, a prefix reuse mechanism that stores and reuses intermediate representations in a radix tree structure. Our analysis establishes the NP-hardness of the scheduling problem with prefix reuse under TTFT constraints and proposes a novel scheduling algorithm, $k$-LPM, which generalizes existing methods by balancing prefix reuse and fairness in query processing. Theoretical guarantees demonstrate that $k$-LPM achieves improved TTFT performance under realistic traffic patterns captured by a data generative model. Empirical evaluations in a realistic serving setting validates our findings, showing significant reductions in P99 TTFT compared to baseline methods.

Machine unlearning algorithms aim to efficiently remove data from a model without retraining it from scratch, in order to remove corrupted or outdated data or respect a user's "right to be forgotten." Certified machine unlearning is a strong theoretical guarantee based on differential privacy that quantifies the extent to which an algorithm erases data from the model weights. In contrast to existing works in certified unlearning for convex or strongly convex loss functions, or nonconvex objectives with limiting assumptions, we propose the first, first-order, black-box (i.e., can be applied to models pretrained with vanilla gradient descent) algorithm for unlearning on general nonconvex loss functions, which unlearns by ``rewinding" to an earlier step during the learning process before performing gradient descent on the loss function of the retained data points. We prove $(\epsilon, \delta)$ certified unlearning and performance guarantees that establish the privacy-utility-complexity tradeoff of our algorithm, and we prove generalization guarantees for nonconvex functions that satisfy the Polyak-Lojasiewicz inequality. Finally, we demonstrate the superior performance of our algorithm compared to existing methods, within a new experimental framework that more accurately reflects unlearning user data in practice.

Machine unlearning algorithms aim to remove the influence of specific training samples, ideally recovering the model that would have resulted from training on the remaining data alone. We study unlearning in the overparameterized setting, where many models interpolate the data, and defining the solution as any loss minimizer over the retained set—as in prior work in the underparameterized setting—is inadequate, since the original model may already interpolate the retained data and satisfy this condition. In this regime, loss gradients vanish, rendering prior methods based on gradient perturbations ineffective, motivating both new unlearning definitions and algorithms. For this setting, we define the unlearning solution as the minimum-complexity interpolator over the retained data and propose a new algorithmic framework that only requires access to model gradients on the retained set at the original solution. We minimize a regularized objective over perturbations constrained to be orthogonal to these model gradients, a first-order relaxation of the interpolation condition. For different model classes, we provide exact and approximate unlearning guarantees and demonstrate that an implementation of our framework outperforms existing baselines across various unlearning experiments.

In this paper, we investigate the adversarial robustness of nonparametric regression, a fundamental problem in machine learning, under the setting where an adversary can arbitrarily corrupt a subset of the input data. While the robustness of parametric regression has been extensively studied, its nonparametric counterpart remains largely unexplored. We characterize the adversarial robustness in nonparametric regression, assuming the regression function belongs to the second-order Sobolev space (i.e., it is square integrable up to its second derivative). The contribution of this paper is two-fold: (i) we establish a minimax lower bound on the estimation error, revealing a fundamental limit that no estimator can overcome, and (ii) we show that, perhaps surprisingly, the classical smoothing spline estimator, when properly regularized, exhibits robustness against adversarial corruption. These results imply that if $o(n)$ out of $n$ samples are corrupted, the estimation error of the smoothing spline vanishes as $n \to \infty$. On the other hand, when a constant fraction of the data is corrupted, no estimator can guarantee vanishing estimation error, implying the optimality of the smoothing spline in terms of maximum tolerable number of corrupted samples.

We consider the problem of conformal prediction under covariate shift. Given labeled data from a source domain and unlabeled data from a covariate shifted target domain, we seek to construct prediction sets with valid marginal coverage in the target domain. Most existing methods require estimating the unknown likelihood ratio function, which can be prohibitive for high-dimensional data such as images. To address this challenge, we introduce the likelihood ratio regularized quantile regression (LR-QR) algorithm, which combines the pinball loss with a novel choice of regularization in order to construct a threshold function without directly estimating the unknown likelihood ratio. We show that the LR-QR method has coverage at the desired level in the target domain, up to a small error term that we can control. Our proofs draw on a novel analysis of coverage via stability bounds from learning theory. Our experiments demonstrate that the LR-QR algorithm outperforms existing methods on high-dimensional prediction tasks, including a regression task for the Communities and Crime dataset, an image classification task from the WILDS repository, and an LLM question-answering task on the MMLU benchmark.

We study the value of stochastic predictions in online optimal control with random disturbances. Prior work provides performance guarantees based on prediction error but ignores the stochastic dependence between predictions and disturbances. We introduce a general framework modeling their joint distribution and define "prediction power" as the control cost improvement from the optimal use of predictions compared to ignoring the predictions. In the time-varying Linear Quadratic Regulator (LQR) setting, we derive a closed-form expression for prediction power and discuss its mismatch with prediction accuracy and connection with online policy optimization. To extend beyond LQR, we study general dynamics and costs. We establish a lower bound on prediction power under two sufficient conditions that generalize the properties of the LQR setting, characterizing the fundamental benefit of incorporating stochastic predictions. We apply this lower bound to non-quadratic costs and show that even weakly dependent predictions yield significant performance gains.

We consider the task of interpolating a $k$-sparse band–limited signal from a small collection of noisy time-domain samples. Exploiting a new analytic framework for hierarchical frequency decomposition that performs systematic noise cancellation, we give the first polynomial-time algorithm with a provable $(3+\sqrt{2}+\epsilon)$-approximation guarantee for continuous interpolation. Our method breaks the long-standing $C > 100$ barrier set by the best previous algorithms, sharply reducing the gap to optimal recovery and establishing a new state of the art for high-accuracy band–limited interpolation. We also give a refined ``shrinking-range'' variant that achieves a $(\sqrt{2}+\varepsilon+c)$-approximation on any sub-interval $(1-c)T$ for some $c \in (0,1)$, which gives even higher interpolation accuracy.

The rapid development of multilingual large language models (LLMs) highlights the need for high-quality, diverse, and well-curated multilingual datasets. In this paper, we introduce DCAD-2000 (Data Cleaning as Anomaly Detection), a large-scale multilingual corpus constructed from newly extracted Common Crawl data and existing multilingual sources. DCAD-2000 covers 2,282 languages, 46.72TB of text, and 8.63 billion documents, spanning 155 high- and medium-resource languages and 159 writing scripts. To overcome the limitations of existing data cleaning approaches, which rely on manually designed heuristic thresholds, we reframe data cleaning as an anomaly detection problem. This dynamic filtering paradigm substantially improves data quality by automatically identifying and removing noisy or anomalous content. By fine-tuning LLMs on DCAD-2000, we demonstrate notable improvements in data quality, robustness of the cleaning pipeline, and downstream performance, particularly for low-resource languages across multiple multilingual benchmarks.

We study reinforcement learning from human feedback in general Markov decision processes, where agents learn from trajectory-level preference comparisons. A central challenge in this setting is to design algorithms that select informative preference queries to identify the underlying reward while ensuring theoretical guarantees. We propose a meta-algorithm based on randomized exploration, which avoids the computational challenges associated with optimistic approaches and remains tractable. We establish both regret and last-iterate guarantees under mild reinforcement learning oracle assumptions. To improve query complexity, we introduce and analyze an improved algorithm that collects batches of trajectory pairs and applies optimal experimental design to select informative comparison queries. The batch structure also enables parallelization of preference queries, which is relevant in practical deployment as feedback can be gathered concurrently. Empirical evaluation confirms that the proposed method is competitive with reward-based reinforcement learning while requiring a small number of preference queries.

Reinforcement Learning from Human Feedback (RLHF) has emerged as a key technique for post‑training large language models. Despite its empirical success, the theoretical understanding of RLHF is still limited, as learning the KL-regularized target with only preference feedback poses additional challenges compared with canonical RL. Existing works mostly study the reward-based Bradley-Terry (BT) preference model, and extend classical designs utilizing optimism or pessimism. This work, instead, considers the general preference model (whose practical relevance has been observed recently) and obtains performance guarantees with major, order-wise improvements over existing ones. Surprisingly, these results are derived from algorithms that directly use empirical estimates (i.e., greedy sampling), as opposed to constructing optimistic or pessimistic estimates in previous works. This insight has a deep root in the unique structural property of the optimal policy class under the KL-regularized target, and we further specialize it to the BT model, highlighting the surprising sufficiency of greedy sampling in RLHF.

Constrained reinforcement learning (RL) seeks high-performance policies under safety constraints. We focus on an offline setting where the agent learns from a fixed dataset—a common requirement in realistic tasks to prevent unsafe exploration. To address this, we propose Diffusion-Regularized Constrained Offline Reinforcement Learning (DRCORL), which first uses a diffusion model to capture the behavioral policy from offline data and then extracts a simplified policy to enable efficient inference. We further apply gradient manipulation for safety adaptation, balancing the reward objective and constraint satisfaction. This approach leverages high-quality offline data while incorporating safety requirements. Empirical results show that DRCORL achieves reliable safety performance, fast inference, and strong reward outcomes across robot learning tasks. Compared to existing safe offline RL methods, it consistently meets cost limits and performs well with the same hyperparameters, indicating practical applicability in real-world scenarios. We open-source our implementation at https://github.com/JamesJunyuGuo/DRCORL.

Variance-dependent regret bounds have received increasing attention in recent studies on contextual bandits. However, most of these studies are focused on upper confidence bound (UCB)-based bandit algorithms, while sampling based bandit algorithms such as Thompson sampling are still understudied. The only exception is the `LinVDTS` algorithm (Xu et al., 2023), which is limited to linear reward function and its regret bound is not optimal with respect to the model dimension. In this paper, we present `FGTSVA`, a variance-aware Thompson Sampling algorithm for contextual bandits with general reward function with optimal regret bound. At the core of our analysis is an extension of the decoupling coefficient, a technique commonly used in the analysis of Feel-good Thompson sampling (FGTS) that reflects the complexity of the model space. With the new decoupling coefficient denoted by $\mathrm{dc}$, `FGTS-VA` achieves the regret of $\tilde{\mathcal{O}}(\sqrt{\mathrm{dc}\cdot\log|\mathcal{F}|\sum_{t=1}^T\sigma_t^2}+\mathrm{dc})$, where $|\mathcal{F}|$ is the size of the model space, $T$ is the total number of rounds, and $\sigma_t^2$ is the subgaussian norm of the noise (e.g., variance when the noise is Gaussian) at round $t$. In the setting of contextual linear bandits, the regret bound of `FGTSVA` matches that of UCB-based algorithms using weighted linear regression (Zhou and Gu, 2022).

We establish a lower bound on the eluder dimension in generalised linear model classes, showing that standard eluder dimension-based analysis cannot lead to first-order regret bounds. To address this, we introduce a localisation method for the eluder dimension; our analysis immediately recovers and improves on classic results for Bernoulli bandits, and allows for the first genuine first-order bounds for finite-horizon reinforcement learning tasks with bounded cumulative returns.

Typically, a modern reinforcement learning (RL) agent solves a task by updating its neural network parameters to adapt its policy to the task. Recently, it has been observed that some RL agents can solve a wide range of new out-of-distribution tasks without parameter updates after pretraining on some task distribution. When evaluated in a new task, instead of making parameter updates, the pretrained agent conditions its policy on additional input called the context, e.g., the agent's interaction history in the new task. The agent's performance increases as the information in the context increases, with the agent's parameters fixed. This phenomenon is typically called in-context RL (ICRL). The pretrained parameters of the agent network enable the remarkable ICRL phenomenon. However, many ICRL works perform the pretraining with standard RL algorithms. This raises the central question this paper aims to address: Why can the RL pretraining algorithm generate network parameters that enable ICRL? We hypothesize that the parameters capable of ICRL are minimizers of the pretraining loss. This work provides initial support for this hypothesis through a case study. In particular, we prove that when a Transformer is pretrained for policy evaluation, one of the global minimizers of the pretraining loss can enable in-context temporal difference learning.

Reinforcement Learning from Human Feedback (RLHF) has emerged as a pivotal technique for large language model (LLM) alignment. This paper studies the setting of online RLHF and focuses on improving its sample efficiency. All existing algorithms for online RLHF, whether doing passive exploration or active exploration, suffer from a sample complexity that scales exponentially with the range of the reward function. This statistical inefficiency hinders their effectiveness in scenarios with heavily skewed preferences, e.g. questions with objectively correct answers. To address this, we introduce Self-Exploring Preference-Incentive Online Preference Optimization (SE-POPO), an online RLHF algorithm that for the first time achieves a sample complexity that scales polynomially with the reward range, answering an open problem raised by Xie et al. [2024]. Theoretically, we demonstrate that the sample complexity of SE-POPO dominates that of existing exploration algorithms. Empirically, our systematic evaluation confirms that SE-POPO is more sample-efficient than both exploratory and non-exploratory baselines, in two primary application scenarios of RLHF as well as on public benchmarks, marking a significant step forward in RLHF algorithm design.

In this paper, we explore the asymptotically optimal tuning parameter choice in ridge regression for estimating nuisance functions of a statistical functional that has recently gained prominence in conditional independence testing and causal inference. Given a sample of size $n$, we study estimators of the Expected Conditional Covariance (ECC) between variables $Y$ and $A$ given a high-dimensional covariate $X \in \mathbb{R}^p$. Under linear regression models for $Y$ and $A$ on $X$ and the proportional asymptotic regime $p/n \to c \in (0, \infty)$, we evaluate three existing ECC estimators and two sample splitting strategies for estimating the required nuisance functions. Since no consistent estimator of the nuisance functions exists in the proportional asymptotic regime without imposing further structure on the problem, we first derive debiased versions of the ECC estimators that utilize the ridge regression nuisance function estimators. We show that our bias correction strategy yields $\sqrt{n}$-consistent estimators of the ECC across different sample splitting strategies and estimator choices. We then derive the asymptotic variances of these debiased estimators to illustrate the nuanced interplay between the sample splitting strategy, estimator choice, and tuning parameters of the nuisance function estimators for optimally estimating the ECC. Our analysis reveals that prediction-optimal tuning parameters (i.e., those that optimally estimate the nuisance functions) may not lead to the lowest asymptotic variance of the ECC estimator -- thereby demonstrating the need to be careful in selecting tuning parameters based on the final goal of inference. Finally, we verify our theoretical results through extensive numerical experiments.

Given i.i.d.~samples from an unknown distribution $P$, the goal of distribution learning is to recover the parameters of a distribution that is close to $P$. When $P$ belongs to the class of product distributions on the Boolean hypercube $\{0,1\}^d$, it is known that $\Omega(d/\epsilon^2)$ samples are necessary to learn $P$ within total variation (TV) distance $\epsilon$. We revisit this problem when the learner is also given as advice the parameters of a product distribution $Q$. We show that there is an efficient algorithm to learn $P$ within TV distance $\epsilon$ that has sample complexity $\tilde{O}(d^{1-\eta}/\epsilon^2)$, if $\|\mathbf{p} - \mathbf{q}\|_1<\epsilon d^{0.5 - \Omega(\eta)}$. Here, $\mathbf{p}$ and $\mathbf{q}$ are the mean vectors of $P$ and $Q$ respectively, and no bound on $\|\mathbf{p} - \mathbf{q}\|_1$ is known to the algorithm a priori.

Selecting artificial intelligence (AI) models, such as large language models (LLMs), from multiple candidates requires accurate performance estimation. This is ideally achieved through empirical evaluations involving abundant real-world data. However, such evaluations are costly and impractical at scale. To address this challenge, autoevaluation methods leverage synthetic data produced by automated evaluators, such as LLMs-as-judges, reducing variance but potentially introducing bias. Recent approaches have employed semi-supervised prediction-powered inference ($\texttt{PPI}$) to correct for the bias of autoevaluators. However, the use of autoevaluators may lead in practice to a degradation in sample efficiency compared to conventional methods using only real-world data. In this paper, we propose $\texttt{R-AutoEval+}$, a novel framework that provides finite-sample reliability guarantees on the model evaluation, while also ensuring an enhanced (or at least no worse) sample efficiency compared to conventional methods. The key innovation of $\texttt{R-AutoEval+}$ is an adaptive construction of the model evaluation variable, which dynamically tunes its reliance on synthetic data, reverting to conventional methods when the autoevaluator is insufficiently accurate. Experiments on the use of LLMs-as-judges for the optimization of quantization settings for the weights of an LLM, for prompt design in LLMs, and for test-time reasoning budget allocation in LLMs confirm the reliability and efficiency of $\texttt{R-AutoEval+}$.

We consider the two-sample testing problem for networks, where the goal is to determine whether two sets of networks originated from the same stochastic model. Assuming no vertex correspondence and allowing for different numbers of nodes, we address a fundamental network testing problem that goes beyond simple adjacency matrix comparisons. We adopt the stochastic block model (SBM) for network distributions, due to their interpretability and the potential to approximate more general models. The lack of meaningful node labels and vertex correspondence translate to a graph matching challenge when developing a test for SBMs. We introduce an efficient algorithm to match estimated network parameters, allowing us to properly combine and contrast information within and across samples, leading to a powerful test. We show that the matching algorithm, and the overall test are consistent, under mild conditions on the sparsity of the networks and the sample sizes, and derive a chi-squared asymptotic null distribution for the test. Through a mixture of theoretical insights and empirical validations, including experiments with both synthetic and real-world data, this study advances robust statistical inference for complex network data.

In recent years, the expressive power of various neural architectures---including graph neural networks (GNNs), transformers, and recurrent neural networks---has been characterised using tools from logic and formal language theory. As the capabilities of basic architectures are becoming well understood, increasing attention is turning to models that combine multiple architectural paradigms. Among them particularly important, and challenging to analyse, are temporal extensions of GNNs, which integrate both spatial (graph-structure) and temporal (evolution over time) dimensions. In this paper, we initiate the study of logical characterisation of temporal GNNs by connecting them to two-dimensional product logics. We show that the expressive power of temporal GNNs depends on how graph and temporal components are combined. In particular, temporal GNNs that apply static GNNs recursively over time can capture all properties definable in the product logic of (past) propositional temporal logic PTL and the modal logic K. In contrast, architectures such as graph-and-time TGNNs and global TGNNs can only express restricted fragments of this logic, where the interaction between temporal and spatial operators is syntactically constrained. These provide us with the first results on the logical expressiveness of temporal GNNs.

Large language models (LLMs) are increasingly used in learning algorithms, evaluations, and optimization tasks. Recent studies have shown that using LLM-based optimizers to automatically optimize model prompts, demonstrations, predictions themselves, or other components can significantly enhance the performance of AI systems, as demonstrated by frameworks such as DSPy and TextGrad. However, optimizers built on language models themselves are usually designed by humans with manual design choices; optimizers themselves are not optimized. Moreover, these optimizers are general purpose by design, to be useful to a broad audience, and are not tailored for specific tasks. To address these challenges, we propose metaTextGrad, which focuses on designing a meta-optimizer to further enhance existing optimizers and align them to be good optimizers for a given task. Our approach consists of two key components: a meta prompt optimizer and a meta structure optimizer. The combination of these two significantly improves performance across multiple benchmarks, achieving an average absolute performance improvement of up to 6% compared to the best baseline.

Process reward model (PRM) has been proven effective in test-time scaling of LLM on challenging reasoning tasks. However, the reward hacking induced by PRM hinders its successful applications in reinforcement fine-tuning. We find the primary cause of reward hacking induced by PRM is that: the canonical summation-form credit assignment in reinforcement learning (RL), i.e. cumulative gamma-decayed future rewards, causes the LLM to hack steps with high rewards. Therefore, to unleashing the power of PRM in training-time, we propose PURE: Process sUpervised Reinforcement lEarning. The core of PURE is the min-form credit assignment that defines the value function as the minimum future rewards. This method unifies the optimization objective with respect to process rewards during test-time and training-time, and significantly alleviates reward hacking due to the limits on the range of values of value function and more rational assignment of advantages. Through extensively experiments on 3 base models, we achieve similar reasoning performance using PRM-based approach compared with verifiable reward-based approach if enabling min-form credit assignment. In contrast, the canonical sum-form credit assignment even collapses training at the beginning. Moreover, when we incorporate 1/10th verifiable rewards to auxiliary the PRM-based fine-tuning, it further alleviate reward hacking and results in the best fine-tuned model based on Qwen2.5-Math-7B with 82.5% accuracy on AMC23 and 53.3% average accuracy across 5 benchmarks. Furthermore, we summary the reward hacking cases we encountered during training and analysis the cause of training collapse.

Large language models are quickly becoming the foundation for intelligent agents that are capable of using tools. However, training such agents is challenging because it requires human creation and annotation of a diverse set of tasks, tools, and evaluation criteria. In this paper, we propose the Self-Challenging Agent framework for training an agent on high-quality tasks that are generated by itself. The agent first plays the role of challenger and generates a task after interacting with the given tools. The tasks take the form of a novel general class of problems termed Code-as-Task, which are defined by an instruction, a verification function and solution and failure cases which serve as tests, allowing to filter only for high-quality tasks. The agent then takes an executor role and trains on those tasks with reinforcement learning using the evaluation feedback as a reward. We show our method improves the performance of Llama-3.1-8B-Instruct on two existing multi-turn tool-use agent benchmarks, M$^3$ToolEval and TauBench, with a two-fold average success rate increase, despite using only self-generated training data.

Diffusion models have demonstrated promising performance in real-world video super-resolution (VSR). However, the dozens of sampling steps they require, make inference extremely slow. Sampling acceleration techniques, particularly single-step, provide a potential solution. Nonetheless, achieving one step in VSR remains challenging, due to the high training overhead on video data and stringent fidelity demands. To tackle the above issues, we propose DOVE, an efficient one-step diffusion model for real-world VSR. DOVE is obtained by fine-tuning a pretrained video diffusion model (*i.e.*, CogVideoX). To effectively train DOVE, we introduce the latent-pixel training strategy. The strategy employs a two-stage scheme to gradually adapt the model to the video super-resolution task. Meanwhile, we design a video processing pipeline to construct a high-quality dataset tailored for VSR, termed HQ-VSR. Fine-tuning on this dataset further enhances the restoration capability of DOVE. Extensive experiments show that DOVE exhibits comparable or superior performance to multi-step diffusion-based VSR methods. It also offers outstanding inference efficiency, achieving up to a **28$\times$** speed-up over existing methods such as MGLD-VSR. Code is available at: https://github.com/zhengchen1999/DOVE.

Gradients of neural networks encode valuable information for optimization, editing, and analysis of models. Therefore, practitioners often treat gradients as inputs to task-specific algorithms, e.g., using gradient statistics for pruning or optimization. Recent works explore learning algorithms that operate directly on gradients but use architectures that are not specifically designed for gradient processing, hindering their applicability. In this paper, we present a principled approach for designing architectures that process gradients. Our approach is guided by three principles: (1) equivariant design that preserves neuron permutation symmetries, (2) processing sets of gradients across multiple data points to capture curvature information, and (3) efficient gradient representation through rank-1 decomposition. Based on these principles, we introduce GradMetaNet, a novel architecture for learning on gradients, constructed from simple equivariant blocks. We prove universality results for GradMetaNet, and show that previous approaches cannot approximate natural gradient-based functions that GradMetaNet can. We then demonstrate GradMetaNet's effectiveness on a diverse set of gradient-based tasks for MLPs and transformers, such as learned optimization, INR editing, and loss landscape curvature estimation.

Listwise reranking with large language models (LLMs) enhances top-ranked results in retrieval-based applications. Due to the limit in context size and high inference cost of long context, reranking is typically performed over a fixed size of small subsets, with the final ranking aggregated from these partial results. This fixed computation disregards query difficulty and document distribution, leading to inefficiencies. We propose AcuRank, an adaptive reranking framework that dynamically adjusts both the amount and target of computation based on uncertainty estimates over document relevance. Using a Bayesian TrueSkill model, we iteratively refine relevance estimates until reaching sufficient confidence levels, and our explicit modeling of ranking uncertainty enables principled control over reranking behavior and avoids unnecessary updates to confident predictions. Results on the TREC-DL and BEIR benchmarks show that our method consistently achieves a superior accuracy–efficiency trade-off and scales better with compute than fixed-computation baselines. These results highlight the effectiveness and generalizability of our method across diverse retrieval tasks and LLM-based reranking models.

Model editing enables targeted updates to the knowledge of large language models (LLMs) with minimal retraining. Among existing approaches, locate-then-edit methods constitute a prominent paradigm: they first identify critical layers, then compute residuals at the final critical layer based on the target edit, and finally apply least-squares-based multi-layer updates via $\textbf{residual distribution}$. While empirically effective, we identify a counterintuitive failure mode: residual distribution, a core mechanism in these methods, introduces weight shift errors that undermine editing precision. Through theoretical and empirical analysis, we show that such errors increase with the distribution distance, batch size, and edit sequence length, ultimately leading to inaccurate or suboptimal edits. To address this, we propose the $\textbf{B}$oundary $\textbf{L}$ayer $\textbf{U}$pdat$\textbf{E (BLUE)}$ strategy to enhance locate-then-edit methods. Sequential batch editing experiments on three LLMs and two datasets demonstrate that BLUE not only delivers an average performance improvement of 35.59\%, significantly advancing the state of the art in model editing, but also enhances the preservation of LLMs' general capabilities. Our code is available at https://github.com/xpq-tech/BLUE.

The optimal bit-width for achieving the best trade-off between quantized model size and accuracy has been a subject of ongoing debate. While some advocate for 4-bit quantization, others propose that 1.58-bit offers superior results. However, the lack of a cohesive framework for different bits has left such conclusions relatively tenuous. We present ParetoQ, the first unified framework that facilitates rigorous comparisons across 1-bit, 1.58-bit, 2-bit, 3-bit, and 4-bit quantization settings. Our findings reveal a notable learning transition between 2 and 3 bits: For 3-bits and above, the fine-tuned models stay close to their original pre-trained distributions, whereas for learning 2-bit networks or below, the representations change drastically. By optimizing training schemes and refining quantization functions, ParetoQ surpasses all previous methods tailored to specific bit widths. Remarkably, our ParetoQ ternary 600M-parameter model even outperforms the previous SoTA ternary 3B-parameter model in accuracy, using only one-fifth of the parameters. Extensive experimentation shows that ternary, 2-bit, and 3-bit quantization maintains comparable performance in the size-accuracy trade-off and generally exceeds 4-bit and binary quantization. Considering hardware constraints, 2-bit quantization offers promising potential for memory reduction and speedup.

Large language models (LLMs) excel across various tasks, but standard first-order (FO) fine-tuning demands considerable memory, significantly limiting real-world deployment. Recently, zeroth-order (ZO) optimization stood out as a promising memory-efficient training paradigm, avoiding backward passes and relying solely on forward passes for gradient estimation, making it attractive for resource-constrained scenarios. However, ZO method lags far behind FO method in both convergence speed and accuracy. To bridge the gap, we introduce a novel layer-wise divergence analysis that uncovers the distinct update pattern of FO and ZO optimization. Aiming to resemble the learning capacity of FO method from the findings, we propose \textbf{Di}vergence-driven \textbf{Z}eroth-\textbf{O}rder (\textbf{DiZO}) optimization. DiZO conducts divergence-driven layer adaptation by incorporating projections to ZO updates, generating diverse-magnitude updates precisely scaled to layer-wise individual optimization needs. Our results demonstrate that DiZO significantly reduces the needed iterations for convergence without sacrificing throughput, cutting training GPU hours by up to 48\% on various datasets. Moreover, DiZO consistently outperforms the representative ZO baselines in fine-tuning RoBERTa-large, OPT-series, and Llama-series on downstream tasks and, in some cases, even surpasses memory-intensive FO fine-tuning. Our code is released at \url{https://github.com/Skilteee/DiZO}.

Recent advances in retrieval-based in-context learning (ICL) train the retriever using a classification objective, which categorizes in-context examples (ICEs) into the most useful and the rest based on absolute scores. However, during inference, ICEs are retrieved by score ranking rather than classification — The classification training objective deviates from this test scenario. Hence, in this paper, we propose a novel algorithm that trains a retrieval model by ranking formulation, where the preference rankings between ICEs are given by comparing the likelihood of the LLM generating the correct answer conditioned on each exemplar. By learning to rank, we motivate the retriever to automatically learn diverse rationales why specific examples are more useful for ICL decisions. This addresses the issue that classification models poorly capture broader utility. Experimental results demonstrate the top-1 performance of our proposal across 9 NLP tasks, with ablation studies and case studies further validating the effectiveness of our design. The code can be found in: https://github.com/2022neo/SeDPO_NIPS25

Post-training plays a crucial role in refining and aligning large language models to meet specific tasks and human preferences. While recent advancements in post-training techniques, such as Group Relative Policy Optimization (GRPO), leverage increased sampling with relative reward scoring to achieve superior performance, these methods often suffer from training instability that limits their practical adoption. As a next step, we present Group Variance Policy Optimization (GVPO). GVPO incorporates the analytical solution to KL-constrained reward maximization directly into its gradient weights, ensuring alignment with the optimal policy. The method provides intuitive physical interpretations: its gradient mirrors the mean squared error between the central distance of implicit rewards and that of actual rewards. GVPO offers two key advantages: (1) it guarantees a unique optimal solution, exactly the KL-constrained reward maximization objective, (2) it supports flexible sampling distributions that avoids on-policy and importance sampling limitations. By unifying theoretical guarantees with practical adaptability, GVPO establishes a new paradigm for reliable and versatile LLM post-training.

We offer a novel perspective on reward modeling by formulating it as a policy discriminator, which quantifies the difference between two policies to generate a reward signal, guiding the training policy towards a target policy with desired behaviors. Based on this conceptual insight, we propose a scalable pre-training method named POLicy DiscriminAtive LeaRning (POLAR), which trains a reward model (RM) to discern identical policies and discriminate different ones. Unlike traditional reward modeling methods relying on absolute preferences, POLAR captures the relative difference between one policy and an arbitrary target policy, which is a scalable, high-level optimization objective suitable for modeling generic ranking relationships. Leveraging the POLAR pre-training paradigm, we present a series of RMs with parameter scales from 1.8B to 7B. Empirical results show that POLAR substantially outperforms traditional non-pre-trained methods, significantly enhancing RM performance. For instance, POLAR-7B could improve preference accuracy from 54.8% to 81.0% on STEM tasks and from 57.9% to 85.5% on creative writing tasks compared to SOTA baselines. POLAR also shows robust generalization capabilities in RLHF using Reinforcement Fine-tuning (RFT), providing reliable reward signals and markedly enhancing policy performance—improving LLaMa3.1-8B from an average of 47.36% to 56.33% and Qwen2.5-32B from 64.49% to 70.47% on 20 benchmarks. Moreover, scaling experiments reveal a clear power-law relationship between computation and performance, supported by linear correlation coefficients approaching 0.99. The impressive performance, strong generalization, and scaling properties suggest that POLAR is a promising direction for developing general and strong reward models.

Recognizing out-of-distribution (OOD) samples is essential for deploying robust machine learning systems in open-world environments. While conventional OOD detection approaches rely on feature representations from the penultimate layer of neural networks, they often overlook informative signals embedded in intermediate layers. In this paper, we present a straightforward feature mixing approach for pre-trained Transformers, which combines multi-layer representations via calculated importance weights, and identifies OOD samples using Mahalanobis distance in the blended feature space. When in-distribution samples are accessible, we show that parameter-efficient fine-tuning strategies effectively balance classification accuracy and OOD detection performance. We conduct extensive empirical analyses to validate the superiority of our proposed method under zero-shot, and fine-tuning settings using both class-balanced and long-tailed datasets. The source code is available at https://github.com/SEUML/X-Maha.

Recent advances demonstrate that increasing inference-time computation can significantly boost the reasoning capabilities of large language models (LLMs). Although repeated sampling (i.e., generating multiple candidate outputs) is a highly effective strategy, it does not leverage external feedback signals for refinement, which are often available in tasks like coding. In this work, we propose Adaptive Branching Monte Carlo Tree Search (AB-MCTS), a novel inference-time framework that generalizes repeated sampling with principled multi-turn exploration and exploitation. At each node in the search tree, AB-MCTS dynamically decides whether to ''go wider'' by expanding new candidate responses or ''go deeper'' by revisiting existing ones based on external feedback signals. We evaluate our method on complex coding and engineering tasks using frontier models. Empirical results show that AB-MCTS outperforms both repeated sampling and standard MCTS, underscoring the importance of combining the response diversity of LLMs with multi-turn solution refinement for effective inference-time scaling.

Semantic Scene Completion (SSC) has emerged as a pivotal approach for jointly learning scene geometry and semantics, enabling downstream applications such as navigation in mobile robotics. The recent generalization to Panoptic Scene Completion (PSC) advances the SSC domain by integrating instance-level information, thereby enhancing object-level sensitivity in scene understanding. While PSC was introduced using LiDAR modality, methods based on camera images remain largely unexplored. Moreover, recent Transformer-based approaches utilize a fixed set of learned queries to reconstruct objects within the scene volume. Although these queries are typically updated with image context during training, they remain static at test time, limiting their ability to dynamically adapt specifically to the observed scene. To overcome these limitations, we propose IPFormer, the first method that leverages context-adaptive instance proposals at train and test time to address vision-based 3D Panoptic Scene Completion. Specifically, IPFormer adaptively initializes these queries as panoptic instance proposals derived from image context and further refines them through attention-based encoding and decoding to reason about semantic instance-voxel relationships. Extensive experimental results show that our approach achieves state-of-the-art in-domain performance, exhibits superior zero-shot generalization on out-of-domain data, and achieves a runtime reduction exceeding 14$\times$. These results highlight our introduction of context-adaptive instance proposals as a pioneering effort in addressing vision-based 3D Panoptic Scene Completion.

Transformers have driven remarkable breakthroughs in natural language processing and computer vision, yet their standard attention mechanism still imposes $O(N^2)$ complexity, hindering scalability to longer sequences. We introduce Circular-convolutional ATtention (CAT), a Fourier-based approach that efficiently applies circular convolutions to reduce complexity without sacrificing representational power. CAT achieves $O(N \log N)$ computations, requires fewer learnable parameters by streamlining fully connected layers, and introduces no heavier operations, resulting in consistent accuracy improvements and about a 10\% speedup in naive PyTorch implementations. Based on the engineering-isomorphic transformer framework, CAT's design not only offers practical efficiency and ease of implementation, but also provides insights to guide the development of future high-performance Transformer architectures. Finally, our ablation studies highlight the key conditions underlying CAT’s success, shedding light on broader principles for scalable attention mechanisms.

Human cognition is punctuated by abrupt, spontaneous shifts between topics—driven by emotional, contextual, or associative cues—a phenomenon known as spontaneous thought in neuroscience. In contrast, self-attention-based models rely on structured patterns over their inputs to predict each next token, lacking spontaneity. Motivated by this distinction, we characterize spontaneous topic changes in self-attention architectures and reveal divergences from spontaneous human thought. First, we establish theoretical results under a simplified, single-layer self-attention model with suitable conditions by defining a topic as a set of Token Priority Graphs (TPGs). Specifically, we demonstrate that (1) the model maintains the priority order of tokens related to the input topic, (2) a spontaneous topic change can occur only if lower-priority tokens outnumber all higher-priority tokens of the input topic, and (3) unlike human cognition, the longer context length or the more ambiguous input topic does not increase the likelihood of spontaneous change. Second, we empirically validate that the effect of input length or topic ambiguity persists in modern, state-of-the-art LLMs, underscoring a fundamental disparity between human cognition and AI behavior in the context of spontaneous topic changes. To the best of our knowledge, no prior work has explored these questions with a focus so closely aligned to human thought.

In modern theoretical analyses of neural networks, the infinite-width limit is often invoked to justify Gaussian approximations of neuron preactivations (e.g., via neural network Gaussian processes or Tensor Programs). However, these Gaussian-based asymptotic theories have so far been unable to capture the behavior of attention layers, except under special regimes such as infinitely many heads or tailored scaling schemes. In this paper, leveraging the Tensor Programs framework, we rigorously identify the infinite-width limit distribution of variables within a single attention layer under realistic architectural dimensionality and standard $1/\sqrt{n}$-scaling with $n$ dimensionality. We derive the exact form of this limit law without resorting to infinite-head approximations or tailored scalings, demonstrating that it departs fundamentally from Gaussianity. This limiting distribution exhibits non-Gaussianity from a hierarchical structure, being Gaussian conditional on the random similarity scores. Numerical experiments validate our theoretical predictions, confirming the effectiveness of our theory at finite width and accurate description of finite-head attentions. Beyond characterizing a standalone attention layer, our findings lay the groundwork for developing a unified theory of deep Transformer architectures in the infinite-width regime.

Functional data play a pivotal role across science and engineering, yet their infinite-dimensional nature makes representation learning challenging. Conventional statistical models depend on pre-chosen basis expansions or kernels, limiting the flexibility of data-driven discovery, while many deep-learning pipelines treat functions as fixed-grid vectors, ignoring inherent continuity. In this paper, we introduce Functional Attention with a Mixture-of-Experts (FAME), an end-to-end, fully data-driven framework for function-on-function regression. FAME forms continuous attention by coupling a bidirectional neural controlled differential equation with MoE-driven vector fields to capture intra-functional continuity, and further fuses change to inter-functional dependencies via multi-head cross attention. Extensive experiments on synthetic and real-world functional regression benchmarks show that FAME achieves state-of-the-art accuracy and strong robustness to arbitrarily sampled discrete observations of functions.

The attention mechanism is a core primitive in modern large language models (LLMs) and AI more broadly. Since attention by itself is permutation-invariant, position encoding is essential for modeling structured domains such as language. Rotary position encoding (RoPE) has emerged as the de facto standard approach for position encoding and is part of many modern LLMs. However, in RoPE the key/query transformation between two elements in a sequence is only a function of their relative position and otherwise independent of the actual input. This limits the expressivity of RoPE-based transformers. This paper describes PaTH, a flexible data-dependent position encoding scheme based on accumulated products of Householder(like) transformations, where each transformation is data-dependent, i.e., a function of the input. We derive an efficient parallel algorithm for training through exploiting a compact representation of products of Householder matrices, and implement a FlashAttention-style blockwise algorithm. Across both targeted synthetic benchmarks and moderate-scale real-world language modeling experiments, we find that PaTH improves upon RoPE and other recent baselines. Finally, we show that we can convert pretrained RoPE transformers into PaTH with continued pretraining.

Transformers have achieved state-of-the-art performance across various tasks, but suffer from a notable quadratic complexity in sequence length due to the attention mechanism. In this work, we propose MonarchAttention -- a novel approach to sub-quadratic attention approximation via Monarch matrices, an expressive class of structured matrices. Based on the variational form of softmax, we describe an efficient optimization-based algorithm to compute an approximate projection of softmax attention onto the class of Monarch matrices with $\Theta(N\sqrt{N} d)$ computational complexity and $\Theta(Nd)$ memory/IO complexity. Unlike previous approaches, MonarchAttention is both (1) transferable, yielding minimal performance loss with no additional training, even when replacing every attention layer of the transformer, and (2) hardware-efficient, utilizing the highest-throughput tensor core units on modern GPUs. With optimized kernels, MonarchAttention achieves substantial speed-ups in wall-time over FlashAttention-2: $1.4\times$ for shorter sequences $(N=256)$, $4.5\times$ for medium-length sequences $(N=4K)$, and $8.2\times$ for longer sequences $(N=16K)$. We demonstrate the quality of MonarchAttention on diverse tasks and architectures in vision and language problems, showing that it flexibly and accurately approximates softmax attention in a variety of contexts.

In this paper, we study the evolution of tokens through the depth of encoder-only transformer models at inference time by modeling them as a system of particles interacting in a mean-field way and studying the corresponding dynamics. More specifically, we consider this problem in the moderate interaction regime, where the number $N$ of tokens is large and the inverse temperature parameter $\beta$ of the model scales together with $N$. In this regime, the dynamics of the system displays a multiscale behavior: a fast phase, where the token empirical measure collapses on a low-dimensional space, an intermediate phase, where the measure further collapses into clusters, and a slow one, where such clusters sequentially merge into a single one. We provide a rigorous characterization of the limiting dynamics in each of these phases and prove convergence in the above mentioned limit, exemplifying our results with some simulations.

In visual generation, the quadratic complexity of attention mechanisms results in high memory and computational costs, especially for longer token sequences required in high-resolution image or multi-frame video generation. To address this, prior research has explored techniques such as sparsification and quantization. However, these techniques face significant challenges under low density and reduced bitwidths. Through systematic analysis, we identify that the core difficulty stems from the dispersed and irregular characteristics of visual attention patterns. Therefore, instead of introducing specialized sparsification and quantization design to accommodate such patterns, we propose an alternative strategy: "reorganizing" the attention pattern to alleviate the challenges. Inspired by the local aggregatin nature of visual feature extraction, we design a novel Pattern-Aware token ReOrdering (PARO) technique, which unifies the diverse attention patterns into a hardware-friendly block-wise pattern. This unification substantially simplifies and enhances both sparsification and quantization. We evaluate the performance-efficiency trade-offs of various design choices and finalize a methodology tailored for the unified pattern. Our approach, PAROAttention, achieves video and image generation with lossless metrics, and nearly identical results from full-precision (FP) baselines, while operating at notably lower density (20%-30%) and bitwidth (INT8/INT4), achieving a 1.9 - 2.7x end-to-end latency speedup.

One persistent challenge in LLM research is the development of attention mechanisms that are able to generalise from training on shorter contexts to inference on longer contexts. We propose two conditions that we expect all effective long-context attention mechanisms to have: scale-invariant total attention, and scale-invariant attention sparsity. Under a Gaussian assumption, we show that a simple position-dependent transformation of the attention logits is sufficient for these conditions to hold. Experimentally we find that the resulting scale-invariant attention scheme gives considerable benefits in terms of validation loss when zero-shot generalising from training on short contexts to validation on longer contexts, and is effective at long-context retrieval.

Linear attention methods offer Transformers $O(N)$ complexity but typically underperform standard softmax attention. We identify two fundamental limitations affecting these approaches: the restriction to convex combinations that only permits additive information blending, and uniform accumulated weight bias that dilutes attention in long contexts. We propose Zero-Sum Linear Attention (ZeroS), which addresses these limitations by removing the constant zero-order term $1/t$ and reweighting the remaining zero-sum softmax residuals. This modification creates mathematically stable weights, enabling both positive and negative values and allowing a single attention layer to perform contrastive operations. While maintaining $O(N)$ complexity, ZeroS theoretically expands the set of representable functions compared to convex combinations. Empirically, it matches or exceeds standard softmax attention across various sequence modeling benchmarks.

As Large Language Models (LLMs) are frequently updated, LoRA weights trained on earlier versions quickly become obsolete. The conventional practice of retraining LoRA weights from scratch on the latest model is costly, time-consuming, and environmentally detrimental, particularly as the diversity of LLMs and downstream tasks expands. This motivates a critical question: "How can we efficiently leverage existing LoRA weights to adapt to newer model versions?" To address this, we propose LoRASuite, a modular approach tailored specifically to various types of LLM updates. First, we compute a transfer matrix utilizing known parameters from both old and new LLMs. Next, we allocate corresponding layers and attention heads based on centered kernel alignment and cosine similarity metrics, respectively. A subsequent small-scale, skillful fine-tuning step ensures numerical stability. Experimental evaluations demonstrate that LoRASuite consistently surpasses small-scale vanilla LoRA methods. Notably, on backbone LLMs such as MiniCPM and Qwen, LoRASuite even exceeds the performance of full-scale LoRA retraining, with average improvements of +1.4 and +6.6 points on math tasks, respectively. Additionally, LoRASuite significantly reduces memory consumption by 5.5 GB and computational time by 78.23%.

The efficiency of attention is important due to its quadratic time complexity. We enhance the efficiency of attention through two key contributions: First, we leverage the new $\texttt{FP4}$ Tensor Cores in Blackwell GPUs to accelerate attention computation. Our implementation achieves $\textbf{1038}$ $\texttt{TOPS}$ on $\texttt{RTX5090}$, which is a $\textbf{5}\times$ speedup over the fastest FlashAttention on $\texttt{RTX5090}$. Experiments show that our $\texttt{FP4}$ attention can accelerate inference of various models in a plug-and-play way. Second, we pioneer low-bit attention to training tasks. Existing low-bit attention works like FlashAttention3 and SageAttention focus only on inference. However, the efficiency of training large models is also important. To explore whether low-bit attention can be effectively applied to training tasks, we design an accurate and efficient $\texttt{8-bit}$ attention for both forward and backward propagation. Experiments indicate that $\texttt{8-bit}$ attention achieves lossless performance in fine-tuning tasks but exhibits slower convergence in pretraining tasks. The code is available at https://github.com/thu-ml/SageAttention.

Linear attention has attracted interest as a computationally efficient approximation to softmax attention, especially for long sequences. Recent studies has explored distilling softmax attention in pre-trained Transformers into linear attention. However, a critical challenge remains: how to choose the feature dimension that governs the approximation quality. Existing methods fix this dimension uniformly across all attention layers, overlooking the diverse roles and complexities of them. In this paper, we propose a principled method to automatically determine the feature dimension in linear attention using the concept of statistical degrees of freedom, which represent the effective dimensionality of the inputs. We provide a theoretical bound on the approximation error and show that the dimension chosen by our method achieves smaller errors under a fixed computational budget. Furthermore, we introduce an efficient layerwise training strategy to learn nonlinear features tailored to each layer. Experiments on multiple pre-trained transformers demonstrate that our method improves the performance of distilled models compared to baselines without increasing the inference cost. Our findings also provide insight into how the complexity of the attention mechanism evolves across layers.

At the core of the Transformer, the softmax normalizes the attention matrix to be right stochastic. Previous research has shown that this often de-stabilizes training and that enforcing the attention matrix to be doubly stochastic (through Sinkhorn’s algorithm) consistently improves performance across different tasks, domains and Transformer flavors. However, Sinkhorn’s algorithm is iterative, approximative, non-parametric and thus inflexible w.r.t. the obtained doubly stochastic matrix (DSM). Recently, it has been proven that DSMs can be obtained with a parametric quantum circuit, yielding a novel quantum inductive bias for DSMs with no known classical analogue. Motivated by this, we demonstrate the feasibility of a hybrid classical-quantum doubly stochastic Transformer (QDSFormer) that replaces the softmax in the self-attention layer with a variational quantum circuit. We study the expressive power of the circuit and find that it yields more diverse DSMs that better preserve information than classical operators. Across multiple small-scale object recognition tasks, we find that our QDSFormer consistently surpasses both a standard ViT and other doubly stochastic Transformers. Beyond the Sinkformer, this comparison includes a novel quantum-inspired doubly stochastic Transformer (based on QR decomposition) that can be of independent interest. Our QDSFormer also shows improved training stability and lower performance variation suggesting that it may mitigate the notoriously unstable training of ViTs on small-scale data.

Classical image filters, such as those for averaging or differencing, are carefully normalized to ensure consistency, interpretability, and to avoid artifacts like intensity shifts, halos, or ringing. In contrast, convolutional filters learned end-to-end in deep networks lack such constraints. Although they may resemble wavelets and blob/edge detectors, they are not normalized in the same or any way. Consequently, when images undergo atmospheric transfer, their responses become distorted, leading to incorrect outcomes. We address this limitation by proposing filter normalization, followed by learnable scaling and shifting, akin to batch normalization. This simple yet effective modification ensures that the filters are atmosphere-equivariant, enabling co-domain symmetry. By integrating classical filtering principles into deep learning (applicable to both convolutional neural networks and convolution-dependent vision transformers), our method achieves significant improvements on artificial and natural intensity variation benchmarks. Our ResNet34 could even outperform CLIP by a large margin. Our analysis reveals that unnormalized filters degrade performance, whereas filter normalization regularizes learning, promotes diversity, and improves robustness and generalization.

Vector-Quantized Variational Autoencoders (VQVAEs) have enabled strong performance in generative modeling by mapping continuous data to learnable codes. In this work, we identify a surprising yet consistent phenomenon that we term \emph{dimensional collapse}: despite using high-dimensional embeddings, VQVAEs tend to compress their representations into a much smaller subspace, typically only 4 to 10 dimensions. We provide an in-depth analysis of this phenomenon and reveal its relation to model performance and learning dynamics. Interestingly, VQVAEs naturally gravitate toward this low-dimensional regime, and enforcing higher-dimensional usage (e.g., via rank regularization) could lead to degraded performance. To overcome this low-dimensionality limitation, we propose \textbf{Divide-and-Conquer VQ (DCVQ)}, which partitions the latent space into multiple low-dimensional subspaces, each quantized independently. By design, each subspace respects the model’s preference for low dimensionality, while their combination expands the overall capacity. Our results show that DCVQ overcomes the inherent dimensional bottleneck and achieves improved reconstruction quality across image datasets.

Autoregressive language models accumulate errors due to their fixed, irrevocable left-to-right token generation. To address this, we propose a new sampling method called Resample-Previous-Tokens (RPT). RPT mitigates error accumulation by iteratively revisiting and potentially replacing tokens in a window of previously generated text. Fine-tuning a pretrained 8B parameter model with RPT for only 100B resulted in ~10% relative improvements on reasoning and coding benchmarks compared to the standard sampling.

Hybrid language models that combine Attention and State Space Models (SSMs) have been shown to achieve state-of-the-art accuracy and runtime performance. Recent work has also demonstrated that applying pruning and distillation to Attention-only models yields smaller, more accurate models at a fraction of the training cost. In this work, we explore the effectiveness of compressing Hybrid architectures. To this end, we introduce a novel group-aware pruning method for Mamba layers that preserves the structural integrity of SSM blocks and their sequence modeling capabilities. We combine this method with FFN, embedding dimension, and layer pruning, along with knowledge distillation-based retraining to obtain a unified compression recipe for hybrid models. Using this recipe, we compress the Nemotron-H 8B Hybrid model down to 4B parameters with up to $40\times$ fewer training tokens compared to similarly-sized models. The resulting model surpasses the accuracy of similarly-sized models while achieving $\sim2\times$ faster inference throughput, significantly advancing the Pareto frontier.

Mixture of Experts (MoE) pretraining is more scalable than dense Transformer pretraining, because MoEs learn to route inputs to a sparse set of their feedforward parameters. However, this means that MoEs only receive a sparse backward update, leading to training instability and suboptimal performance. We present a lightweight approximation method that gives the MoE router a dense gradient update while continuing to sparsely activate its parameters. Our method, which we refer to as Default MoE, substitutes missing expert activations with default outputs consisting of an exponential moving average of expert outputs previously seen over the course of training. This allows the router to receive signals from every expert for each token, leading to significant improvements in training performance. Our Default MoE outperforms standard TopK routing in a variety of settings without requiring significant computational overhead.

The attention mechanism is a core component of the Transformer architecture. Various methods have been developed to compute attention scores, including multi-head attention (MHA), multi-query attention, group-query attention and so on. We further analyze the MHA and observe that its performance improves as the number of attention heads increases, provided the hidden size per head remains sufficiently large. Therefore, increasing both the head count and hidden size per head with minimal parameter overhead can lead to significant performance gains at a low cost. Motivated by this insight, we introduce Simulated Attention Score (SAS), which maintains a compact model size while simulating a larger number of attention heads and hidden feature dimension per head. This is achieved by projecting a low-dimensional head representation into a higher-dimensional space, effectively increasing attention capacity without increasing parameter count. Beyond the head representations, we further extend the simulation approach to feature dimension of the key and query embeddings, enhancing expressiveness by mimicking the behavior of a larger model while preserving the original model size. To control the parameter cost, we also propose Parameter-Efficient Attention Aggregation (PEAA). Comprehensive experiments on a variety of datasets and tasks demonstrate the effectiveness of the proposed SAS method, achieving significant improvements over different attention variants.

Large Language Models (LLMs) capable of handling extended contexts are in high demand, yet their inference remains challenging due to substantial Key-Value (KV) cache size and high memory bandwidth requirements. Previous research has demonstrated that KV cache exhibits low-rank characteristics within the hidden dimension, suggesting the potential for effective compression. However, due to the widely adopted Rotary Position Embedding (RoPE) mechanism in modern LLMs, naive low‑-rank compression suffers severe accuracy degradation or creates a new speed bottleneck, as the low-rank cache must first be reconstructed in order to apply RoPE. In this paper, we introduce two key insights: first, the application of RoPE to the key vectors increases their variance, which in turn results in a higher rank; second, after the key vectors are transformed into the latent space, they largely maintain their representation across most layers. Based on these insights, we propose the Sparse Attention in Latent Space (SALS) framework. SALS projects the KV cache into a compact latent space via low-rank projection, and performs sparse token selection using RoPE-free query--key interactions in this space. By reconstructing only a small subset of important tokens, it avoids the overhead of full KV cache reconstruction. We comprehensively evaluate SALS on various tasks using two large-scale models: LLaMA2-7b-chat and Mistral-7b, and additionally verify its scalability on the RULER-128k benchmark with LLaMA3.1-8B-Instruct. Experimental results demonstrate that SALS achieves SOTA performance by maintaining competitive accuracy. Under different settings, SALS achieves 6.4-fold KV cache compression and 5.7-fold speed-up in the attention operator compared to FlashAttention2 on the 4K sequence. For the end-to-end throughput performance, we achieves 1.4-fold and 4.5-fold improvement compared to GPT-fast on 4k and 32K sequences, respectively. The source code will be publicly available in the future.

We introduce REAL, a benchmark and framework for multi-turn agent evaluations on deterministic simulations of real-world websites. REAL comprises high-fidelity, deterministic replicas of 11 widely-used websites across domains such as e-commerce, travel, communication, and professional networking. We also release a benchmark consisting of 112 practical tasks that mirror everyday complex user interactions requiring both accurate information retrieval and state-changing actions. All interactions occur within this fully controlled setting, eliminating safety risks and enabling robust, reproducible evaluation of agent capability and reliability. Our novel evaluation framework combines programmatic checks of website state for action-based tasks with rubric-guided LLM-based judgments for information retrieval. The framework supports both open-source and proprietary agent systems through a flexible evaluation harness that accommodates black-box commands within browser environments, allowing research labs to test agentic systems without modification. Our empirical results show that frontier language models achieve at most a 41% success rate on REAL, highlighting critical gaps in autonomous web navigation and task completion capabilities. Our framework supports easy integration of new tasks, reproducible evaluation, and scalable post-training data generation, marking a significant step forward in evaluating and advancing agent capabilities.

Diffusion models have made significant advancements in recent years. However, their performance often deteriorates when trained or fine-tuned on imbalanced datasets. This degradation is largely due to the disproportionate representation of majority and minority data in image-text pairs. In this paper, we propose a general fine-tuning approach, dubbed PoGDiff, to address this challenge. Rather than directly minimizing the KL divergence between the predicted and ground-truth distributions, PoGDiff replaces the ground-truth distribution with a Product of Gaussians (PoG), which is constructed by combining the original ground-truth targets with the predicted distribution conditioned on a neighboring text embedding. Experiments on real-world datasets demonstrate that our method effectively addresses the imbalance problem in diffusion models, improving both generation accuracy and quality.

Discrete Flow-based Models (DFMs) are powerful generative models for high-quality discrete data but typically suffer from slow sampling speeds due to their reliance on iterative decoding processes. This reliance on a multi-step process originates from the factorization approximation of DFMs, which is necessary for handling high-dimensional data. In this paper, we analyze the factorization approximation error using Conditional Total Correlation (TC), and reveal its dependence on the coupling. To address the challenge of efficient few-step generation, we propose Rectified Discrete Flow (ReDi), a novel iterative method that reduces the underlying factorization error (measured as Conditional TC) by rectifying the coupling between source and target distributions. We theoretically prove that each ReDi step guarantees a monotonic decreasing Conditional TC, ensuring its convergence. Empirically, ReDi significantly reduces Conditional TC and enables few-step generation. Moreover, we demonstrate that the rectified couplings are well-suited for training efficient one-step models on image generation. ReDi offers a simple and theoretically grounded approach for tackling the few-step challenge, providing a new perspective on efficient discrete data synthesis. Code is available at https://github.com/Ugness/ReDi_discrete.

Large language models (LLMs) achieve remarkable performance in code generation tasks. However, a significant performance disparity persists between popular programming languages (e.g., Python, C++) and others. To address this capability gap, we leverage the code translation task to train LLMs, thereby facilitating the transfer of coding proficiency across diverse programming languages. Moreover, we introduce OORL for training, a novel reinforcement learning (RL) framework that integrates on-policy and off-policy strategies. Within OORL, on-policy RL is applied during code translation, guided by a rule-based reward signal derived from unit tests. Complementing this coarse-grained rule-based reward, we propose Group Equivalent Preference Optimization (GEPO), a novel preference optimization method. Specifically, GEPO trains the LLM using intermediate representations (IRs) groups. LLMs can be guided to discern IRs equivalent to the source code from inequivalent ones, while also utilizing signals about the mutual equivalence between IRs within the group. This process allows LLMs to capture nuanced aspects of code functionality. By employing OORL for training with code translation tasks, LLMs improve their recognition of code functionality and their understanding of the relationships between code implemented in different languages. Extensive experiments demonstrate that our OORL for LLMs training with code translation tasks achieves significant performance improvements on code benchmarks across multiple programming languages.

Over time, a growing wave of large language models from various series has been introduced to the community. Researchers are striving to maximize the performance of language models with constrained parameter sizes. However, from a microscopic perspective, there has been limited research on how to better store knowledge in model parameters, particularly within MLPs, to enable more effective utilization of this knowledge by the model. In this work, we analyze twenty publicly available open-source large language models to investigate the relationship between their strong performance and the way knowledge is stored in their corresponding MLP parameters. Our findings reveal that as language models become more advanced and demonstrate stronger knowledge capabilities, their parameters exhibit increased specialization. Specifically, parameters in the MLPs tend to be more focused on encoding similar types of knowledge. We experimentally validate that this specialized distribution of knowledge contributes to improving the efficiency of knowledge utilization in these models. Furthermore, by conducting causal training experiments, we confirm that this specialized knowledge distribution plays a critical role in improving the model's efficiency in leveraging stored knowledge.

Low-Rank Adaptation (LoRA) has emerged as an effective technique for reducing memory overhead in fine-tuning large language models. However, it often suffers from sub-optimal performance compared with full fine-tuning since the update is constrained in the low-rank space. Recent variants such as LoRA-Pro attempt to mitigate this by adjusting the gradients of the low-rank matrices to approximate the full gradient. However, LoRA-Pro's solution is not unique, and different solutions can lead to significantly varying performance in ablation studies. Besides, to incorporate momentum or adaptive optimization design, approaches like LoRA-Pro must first compute the equivalent gradient, causing a higher memory cost close to full fine-tuning. A key challenge remains in integrating momentum properly into the low-rank space with lower memory cost. In this work, we propose AltLoRA, an alternating projection method that avoids the difficulties in gradient approximation brought by the joint update design, meanwhile integrating momentum without higher memory complexity. Our theoretical analysis provides convergence guarantees and further shows that AltLoRA enables stable feature learning and robustness to transformation invariance. Extensive experiments across multiple tasks demonstrate that AltLoRA outperforms LoRA and its variants, narrowing the gap toward full fine-tuning while preserving superior memory efficiency.

Diffusion bridge models and stochastic interpolants enable high-quality image-to-image (I2I) translation by creating paths between distributions in pixel space. However, recent diffusion bridge models excel in image translation but suffer from restricted design flexibility and complicated hyperparameter tuning, whereas Stochastic Interpolants offer greater flexibility but lack essential refinements. We show that these complementary strengths can be unified by interpreting all existing methods within a single SI-based framework. In this work, we unify and expand the space of bridge models by extending Stochastic Interpolants (SIs) with preconditioning, endpoint conditioning, and an optimized sampling algorithm. These enhancements expand the design space of diffusion bridge models, leading to state-of-the-art performance in both image quality and sampling efficiency across diverse I2I tasks. Furthermore, we identify and address a previously overlooked issue of low sample diversity under fixed conditions. We introduce a quantitative analysis for output diversity and demonstrate how we can modify the base distribution for further improvements.

We propose a framework for learning maps between probability distributions that broadly generalizes the time dynamics of flow and diffusion models. To enable this, we generalize stochastic interpolants by replacing the scalar time variable with vectors, matrices, or linear operators, allowing us to bridge probability distributions across multiple dimensional spaces. This approach enables the construction of versatile generative models capable of fulfilling multiple tasks without task-specific training. Our operator-based interpolants not only provide a unifying theoretical perspective for existing generative models but also extend their capabilities. Through numerical experiments, we demonstrate the zero-shot efficacy of our method on conditional generation and inpainting, fine-tuning and posterior sampling, and multiscale modeling, suggesting its potential as a generic task-agnostic alternative to specialized models.

Occupancy prediction aims to estimate the 3D spatial distribution of occupied regions along with their corresponding semantic labels. Existing vision-based methods perform well on daytime benchmarks but struggle in nighttime scenarios due to limited visibility and challenging lighting conditions. To address these challenges, we propose LIAR, a novel framework that learns illumination-affined representations. LIAR first introduces Selective Low-light Image Enhancement (SLLIE), which leverages the illumination priors from daytime scenes to adaptively determine whether a nighttime image is genuinely dark or sufficiently well-lit, enabling more targeted global enhancement. Building on the illumination maps generated by SLLIE, LIAR further incorporates two illumination-aware components: 2D Illumination-guided Sampling (2D-IGS) and 3D Illumination-driven Projection (3D-IDP), to respectively tackle local underexposure and overexposure. Specifically, 2D-IGS modulates feature sampling positions according to illumination maps, assigning larger offsets to darker regions and smaller ones to brighter regions, thereby alleviating feature degradation in underexposed areas. Subsequently, 3D-IDP enhances semantic understanding in overexposed regions by constructing illumination intensity fields and supplying refined residual queries to the BEV context refinement process. Extensive experiments on both real and synthetic datasets demonstrate the superior performance of LIAR under challenging nighttime scenarios. The source code and pretrained models are available here.

Given a noisy linear measurement $y = Ax + \xi$ of a distribution $p(x)$, and a good approximation to the prior $p(x)$, when can we sample from the posterior $p(x \mid y)$? Posterior sampling provides an accurate and fair framework for tasks such as inpainting, deblurring, and MRI reconstruction, and several heuristics attempt to approximate it. Unfortunately, approximate posterior sampling is computationally intractable in general. To sidestep this hardness, we focus on (local or global) log-concave distributions $p(x)$. In this regime, Langevin dynamics yields posterior samples when the exact scores of $p(x)$ are available, but it is brittle to score--estimation error, requiring an MGF bound (sub‑exponential error). By contrast, in the unconditional setting, diffusion models succeed with only an $L^2$ bound on the score error. We prove that combining diffusion models with an *annealed* variant of Langevin dynamics achieves conditional sampling in polynomial time using merely an $L^4$ bound on the score error.

World models are critical for autonomous driving to simulate environmental dynamics and generate synthetic data. Existing methods struggle to disentangle ego-vehicle motion (perspective shifts) from scene evolvement (agent interactions), leading to suboptimal predictions. Instead, we propose to separate environmental changes from ego-motion by leveraging the scene-centric coordinate systems. In this paper, we introduce COME: a framework that integrates scene-centric forecasting Control into the Occupancy world ModEl. Specifically, COME first generates ego-irrelevant, spatially consistent future features through a scene-centric prediction branch, which are then converted into scene condition using a tailored ControlNet. These condition features are subsequently injected into the occupancy world model, enabling more accurate and controllable future occupancy predictions. Experimental results on the nuScenes-Occ3D dataset show that COME achieves consistent and significant improvements over state-of-the-art (SOTA) methods across diverse configurations, including different input sources (ground-truth, camera-based, fusion-based occupancy) and prediction horizons (3s and 8s). For example, under the same settings, COME achieves 26.3% better mIoU metric than DOME and 23.7% better mIoU metric than UniScene. These results highlight the efficacy of disentangled representation learning in enhancing spatio-temporal prediction fidelity for world models. Code is available at https://github.com/synsin0/COME.

The practical performance of generative diffusion models depends on the appropriate choice of the noise scheduling function, which can also be equivalently expressed as a time reparameterization. In this paper, we present a time scheduler that selects sampling points based on entropy rather than uniform time spacing, ensuring that each point contributes an equal amount of information to the final generation. We prove that this time reparameterization does not depend on the initial choice of time. Furthermore, we provide a tractable exact formula to estimate this \emph{entropic time} for a trained model using the training loss without substantial overhead. Alongside the entropic time, inspired by the optimality results, we introduce a rescaled entropic time. In our experiments with mixtures of Gaussian distributions and ImageNet, we show that using the (rescaled) entropic times greatly improves the inference performance of trained models. In particular, we found that the image quality in pretrained EDM2 models, as evaluated by FID and FD-DINO scores, can be substantially increased by the rescaled entropic time reparameterization without increasing the number of function evaluations, with greater improvements in the few NFEs regime. Code is available at \url{https://github.com/DejanStancevic/Entropic-Time-Schedulers-for-Generative-Diffusion-Models}.

Tokenization efficiency plays a critical role in the performance and cost of large language models (LLMs), yet most models rely on static tokenizers optimized on general-purpose corpora. These tokenizers’ fixed vocabularies often fail to adapt to domain- or language-specific inputs, leading to longer token sequences and higher computational costs. We introduce zip2zip, a novel method for achieving context-adaptive tokenization in LLMs at inference time. Leveraging an online data compression algorithm (Lempel–Ziv–Welch), zip2zip dynamically expands its active vocabulary at inference time by continuously replacing fragmented token sequences with more compact hypertokens, which it can immediately output during generation. In doing so, the model refines its internal tokenization scheme to match the token distribution of the current context, reducing redundancy and improving representational efficiency. zip2zip consists of three key components: (1) a tokenizer based on Lempel–Ziv–Welch compression that incrementally merges co-occurring tokens into reusable hypertokens on the fly; (2) a dynamic embedding (and unembedding) layer that computes embeddings for newly formed hypertokens at runtime; and (3) a variant of autoregressive language modeling that pretrains the model to handle hypertokenized, compressed text sequences as inputs and outputs. We show that an existing LLM can be uptrained for zip2zip in 10 GPU-hours via parameter-efficient finetuning. The resulting LLM performs test-time adaptation, learning to use hypertokens in unseen contexts and reducing input and output tokens by 15–40%. Code and models are released at https://github.com/epfl-dlab/zip2zip.

This paper studies the black-box optimization task which aims to find the maxima of a black-box function using a static set of its observed input-output pairs. This is often achieved via learning and optimizing a surrogate function with that offline data. Alternatively, it can also be framed as an inverse modeling task that maps a desired performance to potential input candidates that achieve it. Both approaches are constrained by the limited amount of offline data. To mitigate this limitation, we introduce a new perspective that casts offline optimization as a distributional translation task. This is formulated as learning a probabilistic bridge transforming an implicit distribution of low-value inputs (i.e., offline data) into another distribution of high-value inputs (i.e., solution candidates). Such probabilistic bridge can be learned using low- and high-value inputs sampled from synthetic functions that resemble the target function. These synthetic functions are constructed as the mean posterior of multiple Gaussian processes fitted with different parameterizations on the offline data, alleviating the data bottleneck. The proposed approach is evaluated on an extensive benchmark comprising most recent methods, demonstrating significant improvement and establishing a new state-of-the-art performance. Our code is publicly available at https://github.com/cuong-dm/ROOT.

Medical image harmonization aims to reduce the differences in appearance caused by scanner hardware variations to allow for consistent and reliable comparisons across devices. Harmonization based on paired images from different devices has limited applicability in real-world clinical settings. On the other hand, unpaired harmonization typically does not guarantee anatomy consistency, which is problematic because anatomical information preservation is paramount. The Schrödinger bridge framework has achieved state-of-the-art style transfer performance with natural images by matching distributions of unpaired images, but this approach can also introduce anatomy changes when applied to medical images. We show that such changes occur because the Schrödinger bridge uses the square of the Euclidean distance between images as the transport cost in an entropy-regularized optimal transport problem. Such a transport cost is not appropriate for measuring anatomical distances, as medical images with the same anatomy need not have a small Euclidean distance between them. In this paper, we propose a latent metric Schrödinger bridge (LMSB) framework to improve the anatomical consistency for the harmonization of medical images. We develop an invertible network that maps medical images into a latent Euclidean metric space where the distances among images with the same anatomy are minimized using the pullback latent metric. Within this latent space, we train a Schrödinger bridge to match distributions. We show that the proposed LMSB is superior to the direct application of a Schrödinger bridge to harmonize optical coherence tomography (OCT) images.

Diffusion models have quickly become some of the most popular and powerful generative models for high-dimensional data. The key insight that enabled their development was the realization that access to the score---the gradient of the log-density at different noise levels---allows for sampling from data distributions by solving a reverse-time stochastic differential equation (SDE) via forward discretization, and that popular denoisers allow for unbiased estimators of this score. In this paper, we demonstrate that an alternative, backward discretization of these SDEs, using proximal maps in place of the score, leads to theoretical and practical benefits. We leverage recent results in _proximal matching_ to learn proximal operators of the log-density and, with them, develop Proximal Diffusion Models (`ProxDM`). Theoretically, we prove that $\widetilde{\mathcal O}(d/\sqrt{\varepsilon})$ steps suffice for the resulting discretization to generate an $\varepsilon$-accurate distribution w.r.t. the KL divergence. Empirically, we show that two variants of `ProxDM` achieve significantly faster convergence within just a few sampling steps compared to conventional score-matching methods.

To accelerate diffusion model inference, numerical solvers perform poorly at extremely small steps, while distillation techniques often introduce complexity and instability. This work presents an intermediate strategy, balancing performance and cost, by learning ODE integration using loss functions derived from the derivative-integral relationship, inspired by Monte Carlo integration and Picard iteration. From a geometric perspective, the losses operate by gradually extending the tangent to the secant, thus are named as secant losses. The target of secant losses is the same as that of diffusion models, or the diffusion model itself, leading to great training stability. By fine-tuning or distillation, the secant version of EDM achieves a $10$-step FID of $2.14$ on CIFAR-10, while the secant version of SiT-XL/2 attains a $4$-step FID of $2.27$ and an $8$-step FID of $1.96$ on ImageNet-$256\times256$. Code is available at \url{https://github.com/poppuppy/secant_expectation}.

The recent success and openness of DeepSeek-R1 have brought widespread attention to Group Relative Policy Optimization (GRPO) as a reinforcement learning method for large reasoning models (LRMs). In this work, we analyze the GRPO objective under a binary reward setting and reveal an inherent limitation of question-level difficulty bias arising from its group relative advantage function. We also identify a connection between GRPO and traditional discriminative methods in supervised learning. Motivated by these insights, we introduce a new Discriminative Constrained Optimization (DisCO) framework for reinforcing LRMs, grounded in the principle of discriminative learning: increasing the scores of positive answers while decreasing those of negative ones. The main differences between DisCO and GRPO and its recent variants are: (1) it replaces the group relative objective with a discriminative objective defined by a scoring function; (2) it abandons clipping-based surrogates in favor of non-clipping RL surrogate objectives used as scoring functions; (3) it employs a simple yet effective constrained optimization approach to enforce the KL divergence constraint. As a result, DisCO offers notable advantages over GRPO and its variants: (i) it completely eliminates difficulty bias by adopting discriminative objectives; (ii) it addresses the entropy instability in GRPO and its variants through the use of non-clipping scoring functions and a constrained optimization approach, yielding long and stable training dynamics; (iii) it allows the incorporation of advanced discriminative learning techniques to address data imbalance, where a significant number of questions have more negative than positive generated answers during training. Our experiments on enhancing the mathematical reasoning capabilities of SFT-finetuned models show that DisCO significantly outperforms GRPO and its improved variants such as DAPO, achieving average gains of 7\% over GRPO and 6\% over DAPO across six benchmark tasks for an 1.5B model.

Activation steering is an efficient technique for aligning the behavior of large language models (LLMs) by injecting steering vectors directly into a model’s residual stream during inference. A pivotal challenge in this approach lies in choosing the right layers to intervene, as inappropriate selection can undermine behavioral alignment and even impair the model’s language fluency and other core capabilities. While single-layer steering allows straightforward evaluation on held-out data to identify the "best" layer, it offers only limited alignment improvements. Multi-layer steering promises stronger control but faces a combinatorial explosion of possible layer subsets, making exhaustive search impractical. To address these challenges, we propose LayerNavigator, which provides a principled and promising layer selection strategy. The core innovation of LayerNavigator lies in its novel, quantifiable criterion that evaluates each layer's steerability by jointly considering two key aspects: discriminability and consistency. By reusing the activations computed during steering vector generation, LayerNavigator requires no extra data and adds negligible overhead. Comprehensive experiments show that LayerNavigator achieves not only superior alignment but also greater scalability and interpretability compared to existing strategies. Our code is available at https://github.com/Bryson-Arrot/LayerNavigator

Discrete diffusion models, like continuous diffusion models, generate high-quality samples by gradually undoing noise applied to datapoints with a Markov process. Gradual generation in theory comes with many conceptual benefits; for example, inductive biases can be incorporated into the noising Markov process. In practice, however, the consistently best performing discrete diffusion model is masking diffusion, which does not denoise gradually. Here we explain the superior performance of masking diffusion by noting that it makes use of a fundamental difference between continuous and discrete Markov processes: discrete Markov processes evolve by discontinuous jumps at a fixed rate and, unlike other discrete diffusion models, masking diffusion builds in the known distribution of jump times and only learns where to jump to. We show that we can similarly bake in the known distribution of jump times into any discrete diffusion model. The resulting models -- schedule-conditioned diffusion (SCUD) -- generalize classical discrete diffusion and masking diffusion. By applying SCUD to models with noising processes that incorporate inductive biases on images, text, and protein data, we build diffusion models that outperform masking.

Human-generated reward signals are critical for aligning generative models with human preferences, guiding both training and inference-time evaluations. While large language models (LLMs) employed as proxy evaluators, i.e., LLM-as-a-Judge, significantly reduce the costs associated with manual annotations, they typically require extensive modality-specific training data and fail to generalize well across diverse multimodal tasks. In this paper, we propose Flex-Judge, a reasoning-guided multimodal judge model that leverages minimal textual reasoning data to robustly generalize across multiple modalities and evaluation formats. Our core intuition is that structured textual reasoning explanations inherently encode generalizable decision-making patterns, enabling an effective transfer to multimodal judgments, e.g., with images or videos. Empirical results demonstrate that Flex-Judge, despite being trained on significantly fewer text data, achieves competitive or superior performance compared to state-of-the-art commercial APIs and extensively trained multimodal evaluators. Notably, Flex-Judge presents broad impact in modalities like molecule, where comprehensive evaluation benchmarks are scarce, underscoring its practical value in resource-constrained domains. Our framework highlights reasoning-based text supervision as a powerful, cost-effective alternative to traditional annotation-intensive approaches, substantially advancing scalable multimodal model-as-a-judge.

Watermarking LLM-generated text is critical for content attribution and misinformation prevention, yet existing methods compromise text quality and require white-box model access with logit manipulation or training, which exclude API-based models and multilingual scenarios. We propose SAEMark, an inference-time framework for multi-bit watermarking that embeds personalized information through feature-based rejection sampling, fundamentally different from logit-based or rewriting-based approaches: we do not modify model outputs directly and require only black-box access, while naturally supporting multi-bit message embedding and generalizing across diverse languages and domains. We instantiate the framework using Sparse Autoencoders as deterministic feature extractors and provide theoretical worst-case analysis relating watermark accuracy to computational budget. Experiments across 4 datasets demonstrate strong watermarking performance on English, Chinese, and code while preserving text quality. SAEMark establishes a new paradigm for scalable, quality-preserving watermarks that work seamlessly with closed-source LLMs across languages and domains.

Training-free guidance enables controlled generation in diffusion and flow models, but most methods rely on gradients and assume differentiable objectives. This work focuses on training-free guidance addressing challenges from non-differentiable objectives and discrete data distributions. We propose TreeG: Tree Search-Based Path Steering Guidance, applicable to both continuous and discrete settings in diffusion and flow models. TreeG offers a unified framework for training-free guidance by proposing, evaluating, and selecting candidates at each step, enhanced with tree search over active paths and parallel exploration. We comprehensively investigate the design space of TreeG over the candidate proposal module and the evaluation function, instantiating TreeG into three novel algorithms. Our experiments show that TreeG consistently outperforms top guidance baselines in symbolic music generation, small molecule design, and enhancer DNA design with improvements of 29.01%, 26.38%, and 18.43%. Additionally, we identify an inference-time scaling law showing TreeG's scalability in inference-time computation.

Test-time reasoning algorithms such as chain-of-thought, self-consistency, and MCTS enhance LLM problem-solving but can wastefully generate many tokens without improving accuracy. At the same time, we observe that these algorithms exhibit answer stabilization: their intermediate solutions often cease to change after a certain point, and further investment of compute does not change their final answer. To quantify this phenomenon, we introduce Certaindex, an algorithm-agnostic metric measuring this evolving stability, signaling when further computation is unlikely to alter the final result. Certaindex is lightweight, can accelerate reasoning program inference via early exit, and further enables dynamic token allocation, gang scheduling, and many opportunities when integrated with real-world LLM serving systems. To quantify real-world benefits, we built Certaindex as a scheduler into Dynasor, our reasoning-aware LLM serving system, and demonstrate up to 50\% compute savings and 3.3$\times$ higher throughput in real workloads with no accuracy drop. Our code is available at https://github.com/hao-ai-lab/Dynasor.git

Over the last decades, developing more powerful neural architectures and simultaneously designing optimization algorithms to effectively train them have been the core of research efforts to enhance the capability of machine learning models. Despite the recent progresses, particularly in developing Language Models (LMs), there are fundamental challenges and unanswered questions about how such models can continually learn/memorize, self-improved, and find ''effective solutions,''. In this paper, we present a new learning paradigm, called Nested Learning (NL), that coherently represents a model with a set of nested, multi-level, and/or parallel optimization problems, each of which with its own ''context flow''. NL reveals that existing deep learning methods learns from data through \emph{compressing} their own context flow, and explain how in-context learning emerges in large models. NL suggests a path (a new dimension to deep learning) to design more expressive learning algorithms with more ''levels'', resulting in higher-order in-context learning abilities. In addition to its neuroscientifically plausible and mathematically white-box nature, we advocate for its importance by presenting three core contributions: (1) Deep Optimizers: Based on NL, we show that well-known gradient-based optimizers (e.g., Adam, SGD with Momentum, etc.) are in fact associative memory modules that aim to compress the gradients with gradient descent. Building on this insight, we present a set of more expressive optimizers with deep memory and/or more powerful learning rules; (2) Self-Modifying Titans: Taking advantage of NL's insights on learning algorithms, we present a novel sequence model that learns how to modify itself by learning its own update algorithm; and (3) Continuum Memory System: We present a new formulation for memory system that generalizes the traditional viewpoint of ``long-term/short-term memory''. Combining our self-modifying sequence model with the continuum memory system, we present a learning module, called Hope, showing promising results in language modeling, continual learning, and long-context reasoning tasks.

Preserving intellectual property (IP) within a pre-trained diffusion model is critical for protecting the model's copyright and preventing unauthorized model deployment. In this regard, model watermarking is a common practice for IP protection that embeds traceable information within models and allows for further verification. Nevertheless, existing watermarking schemes often face challenges due to their vulnerability to fine-tuning, limiting their practical application in general pre-training and fine-tuning paradigms. Inspired by using mode connectivity to analyze model performance between a pair of connected models, we investigate watermark vulnerability by leveraging Linear Mode Connectivity (LMC) as a proxy to analyze the fine-tuning dynamics of watermark performance. Our results show that existing watermarked models tend to converge to sharp minima in the loss landscape, thus making them vulnerable to fine-tuning. To tackle this challenge, we propose RoMa, a Robust Model watermarking scheme that improves the robustness of watermarks against fine-tuning. Specifically, RoMa decomposes watermarking into two components, including Embedding Functionality, which preserves reliable watermark detection capability, and Path-specific Smoothness, which enhances the smoothness along the watermark-connected path to improve robustness. Extensive experiments on benchmark datasets MS-COCO-2017 and CUB-200-2011 demonstrate that RoMa significantly improves watermark robustness against fine-tuning while maintaining generation quality, outperforming baselines. The code is available at https://github.com/xiekks/RoMa.

Diffusion models have transformed image synthesis through iterative denoising, by defining trajectories from noise to coherent data. While their capabilities are widely celebrated, a critical challenge remains unaddressed: ensuring responsible use by verifying whether an image originates from a model's training set, its novel generations or external sources. We introduce a framework that analyzes diffusion trajectories for this purpose. Specifically, we demonstrate that temporal dynamics across the entire trajectory allow for more robust classification and challenge the widely-adopted "Goldilocks zone" conjecture, which posits that membership inference is effective only within narrow denoising stages. More fundamentally, we expose critical flaws in current membership inference practices by showing that representative methods fail under distribution shifts or when model-generated data is present. For model attribution, we demonstrate a first white-box approach directly applicable to diffusion. Ultimately, we propose the unification of data provenance into a single, cohesive framework tailored to modern generative systems.

With the growing demand for deploying large language models (LLMs) across diverse applications, improving their inference efficiency is crucial for sustainable and democratized access. However, retraining LLMs to meet new user-specific requirements is prohibitively expensive and environmentally unsustainable. In this work, we propose a practical and scalable alternative: composing efficient hybrid language models from existing pre-trained models. Our approach, X-EcoMLA, introduces a family of 1B, 3B, and 8B hybrid models by combining State Space Models (SSMs) and Multi-head Latent Attention (MLA) layers, using a refined initialization and post-training pipeline to efficiently transfer knowledge from pre-trained Transformers. X-EcoMLA achieves Transformer-level accuracy with near-SSM efficiency using only 7–11 billion training tokens (compared to the trillions required for pre-training) and an 8B teacher. Moreover, it dramatically reduces KV cache size—down to 3.9%, 2%, and 2.73% of the original for the 1B, 3B, and 8B variants, respectively—while preserving 100%, 100%, and over 97% of average zero-shot performance on LM Harness tasks. Compared to models like MambaInLLaMA, X-EcoMLA, Minitron, and Llamba, our approach consistently delivers competitive or superior accuracy while using significantly fewer tokens, smaller teachers, and vastly reduced KV cache memory. Notably, X-EcoMLA-8B surpasses Minitron-8B in few-shot accuracy by 7%, while using 8× fewer training tokens, over 12× smaller KV cache, and a smaller teacher (8B vs. 15B). It also achieves 1.4x–3.3x higher throughput (tokens/s) than MambaInLlama. The source code is released at https://github.com/AMD-AGI/AMD-Hybrid-Models.

Flow matching is an emerging generative modeling framework that learns continuous-time dynamics to map noise into data. To enhance expressiveness and sampling efficiency, recent works have explored incorporating high-order trajectory information. Despite the empirical success, a holistic theoretical foundation is still lacking. We present a unified framework for standard and high-order flow matching that incorporates trajectory derivatives up to an arbitrary order $K$. Our key innovation is establishing the marginalization technique that converts the intractable $K$-order loss into a simple conditional regression with exact gradients and identifying the consistency constraint. We establish sharp statistical rates of the $K$-order flow matching implemented with transformer networks. With $n$ samples, flow matching estimates nonparametric distributions at a rate $\tilde{O}(n^{-\Theta(1/d )})$, matching minimax lower bounds up to logarithmic factors.

Recent advances in generative modeling have positioned diffusion models as state-of-the-art tools for sampling from complex data distributions. While these models have shown remarkable success across single-modality domains such as images and audio, extending their capabilities to Modality Translation (MT), translating information across different sensory modalities, remains an open challenge. Existing approaches often rely on restrictive assumptions, including shared dimensionality, Gaussian source priors, and modality-specific architectures, which limit their generality and theoretical grounding. In this work, we propose the Latent Denoising Diffusion Bridge Model (LDDBM), a general-purpose framework for modality translation based on a latent-variable extension of Denoising Diffusion Bridge Models. By operating in a shared latent space, our method learns a bridge between arbitrary modalities without requiring aligned dimensions. We introduce a contrastive alignment loss to enforce semantic consistency between paired samples and design a domain-agnostic encoder-decoder architecture tailored for noise prediction in latent space. Additionally, we propose a predictive loss to guide training toward accurate cross-domain translation and explore several training strategies to improve stability. Our approach supports arbitrary modality pairs and performs strongly on diverse MT tasks, including multi-view to 3D shape generation, image super-resolution, and multi-view scene synthesis. Comprehensive experiments and ablations validate the effectiveness of our framework, establishing a new strong baseline in general modality translation. For more information, see our project page: https://sites.google.com/view/lddbm/home.

Recent Large Reasoning Models (LRMs) have shown substantially improved reasoning capabilities over traditional Large Language Models (LLMs) by incorporating extended thinking processes prior to producing final responses. However, excessively lengthy thinking introduces substantial overhead in terms of token consumption and latency, which is unnecessary for simple queries. In this work, we introduce Large Hybrid-Reasoning Models (LHRMs), the first kind of model capable of adaptively determining whether to perform reasoning based on the contextual information of user queries. To achieve this, we propose a two-stage training pipeline comprising Hybrid Fine-Tuning (HFT) as a cold start, followed by online reinforcement learning with the proposed Hybrid Group Policy Optimization (HGPO) to implicitly learn to select the appropriate reasoning mode. Furthermore, we introduce a metric called Hybrid Accuracy to quantitatively assess the model’s capability for hybrid reasoning. Extensive experimental results show that LHRMs can adaptively perform hybrid reasoning on queries of varying difficulty and type. It outperforms existing LRMs and LLMs in reasoning and general capabilities while significantly improving efficiency. Together, our work advocates for a reconsideration of the appropriate use of extended reasoning processes and provides a solid starting point for building hybrid reasoning systems.

Orientation-rich images, such as fingerprints and textures, often exhibit coherent angular directional patterns that are challenging to model using standard generative approaches based on isotropic Euclidean diffusion. Motivated by the role of phase synchronization in biological systems, we propose a score-based generative model built on periodic domains by leveraging stochastic Kuramoto dynamics in the diffusion process. In neural and physical systems, Kuramoto models capture synchronization phenomena across coupled oscillators -- a behavior that we re-purpose here as an inductive bias for structured image generation. In our framework, the forward process performs \textit{synchronization} among phase variables through globally or locally coupled oscillator interactions and attraction to a global reference phase, gradually collapsing the data into a low-entropy von Mises distribution. The reverse process then performs \textit{desynchronization}, generating diverse patterns by reversing the dynamics with a learned score function. This approach enables structured destruction during forward diffusion and a hierarchical generation process that progressively refines global coherence into fine-scale details. We implement wrapped Gaussian transition kernels and periodicity-aware networks to account for the circular geometry. Our method achieves competitive results on general image benchmarks and significantly improves generation quality on orientation-dense datasets like fingerprints and textures. Ultimately, this work demonstrates the promise of biologically inspired synchronization dynamics as structured priors in generative modeling.

Building generative models for relational databases (RDBs) is important for many applications, such as privacy-preserving data release and augmenting real datasets. However, most prior works either focus on single-table generation or adapt single-table models to the multi-table setting by relying on autoregressive factorizations and sequential generation. These approaches limit parallelism, restrict flexibility in downstream applications, and compound errors due to commonly made conditional independence assumptions. In this paper, we propose a fundamentally different approach: jointly modeling all tables in an RDB without imposing any table order. By using a natural graph representation of RDBs, we propose the Graph-Conditional Relational Diffusion Model (GRDM), which leverages a graph neural network to jointly denoise row attributes and capture complex inter-table dependencies. Extensive experiments on six real-world RDBs demonstrate that our approach substantially outperforms autoregressive baselines in modeling multi-hop inter-table correlations and achieves state-of-the-art performance on single-table fidelity metrics. Our code is available at https://github.com/ketatam/rdb-diffusion.

Large language models (LLMs) raise concerns about content authenticity and integrity because they can generate human-like text at scale. Text watermarks, which embed detectable statistical signals into generated text, offer a provable way to verify content origin. Many detection methods rely on pivotal statistics that are i.i.d. under human-written text, making goodness-of-fit (GoF) tests a natural tool for watermark detection. However, GoF tests remain largely underexplored in this setting. In this paper, we systematically evaluate eight GoF tests across three popular watermarking schemes, using three open-source LLMs, two datasets, various generation temperatures, and multiple post-editing methods. We find that general GoF tests can improve both the detection power and robustness of watermark detectors. Notably, we observe that text repetition, common in low-temperature settings, gives GoF tests a unique advantage not exploited by existing methods. Our results highlight that classic GoF tests are a simple yet powerful and underused tool for watermark detection in LLMs.

Large language models (LLMs) excel at zero-shot inference but continue to struggle with complex, multi-step reasoning. Recent methods that augment LLMs with intermediate reasoning steps such as Chain of Thought (CoT) and Program of Thought (PoT) improve performance but often produce undesirable solutions, especially in algorithmic domains. We introduce Per-Instance Program Synthesis (PIPS), a method that generates and refines programs at the instance level using structural feedback without relying on task-specific guidance or explicit test cases. To further improve performance, PIPS incorporates a confidence metric that dynamically chooses between direct inference and program synthesis on a per-instance basis. Experiments across three frontier LLMs and 30 benchmarks including all tasks of Big Bench Extra Hard (BBEH), visual question answering tasks, relational reasoning tasks, and mathematical reasoning tasks show that PIPS improves the absolute harmonic mean accuracy by up to 8.6\% and 9.4\% compared to PoT and CoT respectively, and reduces undesirable program generations by 65.1\% on the algorithmic tasks compared to PoT with Gemini-2.0-Flash.

Normalizing flows are deep generative models that achieve efficient likelihood estimation and sampling through invertible transformations. A key challenge is designing linear layers that enhance expressiveness while enabling efficient computation of the Jacobian determinant and inverse. In this work, we introduce a novel invertible linear layer based on the product of circulant and diagonal matrices. This decomposition provides a parameter- and computation-efficient formulation, reducing the parameter complexity from $\mathcal{O}(n^2)$ to $\mathcal{O}(mn)$ by using $m$ diagonal matrices together with $m-1$ circulant matrices, while approximating arbitrary linear transformations.Furthermore, leveraging the Fast Fourier Transform (FFT), our method reduces the time complexity of matrix inversion from $\mathcal{O}(n^{3})$ to $\mathcal{O}(mn \log n)$ and matrix log-determinant from $\mathcal{O}(n^{3})$ to $\mathcal{O}(mn)$, where $n$ is the input dimension. Building upon this, we introduce a novel normalizing flow model called Circulant-Diagonal Flow (CDFlow). Empirical results demonstrate that CDFlow excels in density estimation for natural image datasets and effectively models data with inherent periodicity. In terms of computational efficiency, our method speeds up the matrix inverse and log-determinant computations by $1.17\times$ and $4.31\times$, respectively, compared to the general dense matrix, when the number of channels is set to 96.

Reward model (RM) plays a pivotal role in reinforcement learning with human feedback (RLHF) for aligning large language models (LLMs). However, classical RMs trained on human preferences are vulnerable to reward hacking and generalize poorly to out-of-distribution (OOD) inputs. By contrast, strong LLM judges equipped with reasoning capabilities demonstrate superior generalization, even without additional training, but incur significantly higher inference costs, limiting their applicability in online RLHF. In this work, we propose an uncertainty-based routing framework that efficiently complements a fast RM with a strong but costly LLM judge. Our approach formulates advantage estimation in policy gradient (PG) methods as pairwise preference classification, enabling principled uncertainty quantification to guide routing. Uncertain pairs are forwarded to the LLM judge, while confident ones are evaluated by the RM. Experiments on RM benchmarks demonstrate that our uncertainty-based routing strategy significantly outperforms random judge calling at the same cost, and downstream alignment results showcase its effectiveness in improving online RLHF.

Although data that can be naturally represented as graphs is widespread in real-world applications across diverse industries, popular graph ML benchmarks for node property prediction only cover a surprisingly narrow set of data domains, and graph neural networks (GNNs) are often evaluated on just a few academic citation networks. This issue is particularly pressing in light of the recent growing interest in designing graph foundation models. These models are supposed to be able to transfer to diverse graph datasets from different domains, and yet the proposed graph foundation models are often evaluated on a very limited set of datasets from narrow applications. To alleviate this issue, we introduce GraphLand: a benchmark of 14 diverse graph datasets for node property prediction from a range of different industrial applications. GraphLand allows evaluating graph ML models on a wide range of graphs with diverse sizes, structural characteristics, and feature sets, all in a unified setting. Further, GraphLand allows investigating such previously underexplored research questions as how realistic temporal distributional shifts under transductive and inductive settings influence graph ML model performance. To mimic realistic industrial settings, we use GraphLand to compare GNNs with gradient-boosted decision trees (GBDT) models that are popular in industrial applications and show that GBDTs provided with additional graph-based input features can sometimes be very strong baselines. Further, we evaluate currently available general-purpose graph foundation models and find that they fail to produce competitive results on our proposed datasets.

Cosmological simulations provide a wealth of data in the form of point clouds and directed trees. A crucial goal is to extract insights from this data that shed light on the nature and composition of the Universe. In this paper we introduce CosmoBench, a benchmark dataset curated from state-of-the-art cosmological simulations whose runs required more than 41 million core-hours and generated over two petabytes of data. CosmoBench is the largest dataset of its kind: it contains 34 thousand point clouds from simulations of dark matter halos and galaxies at three different length scales, as well as 25 thousand directed trees that record the formation history of halos on two different time scales. The data in CosmoBench can be used for multiple tasks---to predict cosmological parameters from point clouds and merger trees, to predict the velocities of individual halos and galaxies from their collective positions, and to reconstruct merger trees on finer time scales from those on coarser time scales. We provide multiple baselines on these tasks, some based on established approaches from cosmological modeling and others rooted in machine learning. For the latter, we study different approaches---from simple linear models that are minimally constrained by symmetries to much larger and more computationally-demanding models in deep learning, such as graph neural networks. We find that least-squares fits with a handful of invariant features sometimes outperform deep architectures with many more parameters and far longer training times. Still there remains tremendous potential to improve these baselines by combining machine learning and cosmological modeling in a more principled way, one that fully exploits the structure in the data. CosmoBench sets the stage for bridging cosmology and geometric deep learning at scale. We invite the community to push the frontier of scientific discovery by engaging with this challenging, high-impact dataset. The data and code are available at this URL.

Temporal Graph Learning (TGL) aims to discover patterns in evolving networks or temporal graphs and leverage these patterns to predict future interactions. However, most existing research focuses on learning from a single network in isolation, leaving the challenges of within-domain and cross-domain generalization largely unaddressed. In this study, we introduce a new benchmark of 84 real-world temporal transaction networks and propose Temporal Multi-network Transfer (MiNT), a pre-training framework designed to capture transferable temporal dynamics across diverse networks. We train MiNT models on up to 64 transaction networks and evaluate their generalization ability on 20 held-out, unseen networks. Our results show that MiNT consistently outperforms individually trained models, revealing a strong relation between the number of pre-training networks and transfer performance. These findings highlight scaling trends in temporal graph learning and underscore the importance of network diversity in improving generalization. This work establishes the first large-scale benchmark for studying transferability in TGL and lays the groundwork for developing Temporal Graph Foundation Models. Our code is available at \url{https://github.com/benjaminnNgo/ScalingTGNs}

Retrieval-augmented generation (RAG) has proven effective in integrating knowledge into large language models (LLMs). However, conventional RAGs struggle to capture complex relationships between pieces of knowledge, limiting their performance in intricate reasoning that requires integrating knowledge from multiple sources. Recently, graph-enhanced retrieval augmented generation (GraphRAG) builds a graph structure to explicitly model these relationships, enabling more effective and efficient retrievers. Nevertheless, its performance is still hindered by the noise and incompleteness within the graph structure. To address this, we introduce GFM-RAG, a novel graph foundation model (GFM) for retrieval augmented generation. GFM-RAG is powered by an innovative graph neural network that reasons over graph structure to capture complex query-knowledge relationships. The GFM with 8M parameters undergoes a two-stage training process on large-scale datasets, comprising 60 knowledge graphs with over 14M triples and 700k documents. This results in impressive performance and generalizability for GFM-RAG, making it the first graph foundation model applicable to unseen datasets for retrieval without any fine-tuning required. Extensive experiments on three multi-hop QA datasets and seven domain-specific RAG datasets demonstrate that GFM-RAG achieves state-of-the-art performance while maintaining efficiency and alignment with neural scaling laws, highlighting its potential for further improvement.

Graph kernels have emerged as a fundamental and widely adopted technique in graph machine learning. However, most existing graph kernel methods rely on fixed graph similarity estimation that cannot be directly optimized for task-specific objectives, leading to sub-optimal performance. To address this limitation, we propose a kernel-based learning framework called Hierarchical Shortest-Path Graph Kernel Network HSP-GKN, which seamlessly integrates graph similarity estimation with downstream tasks within a unified optimization framework. Specifically, we design a hierarchical shortest-path graph kernel that efficiently preserves both the semantic and structural information of a given graph by transforming it into hierarchical features used for subsequent neural network learning. Building upon this kernel, we develop a novel end-to-end learning framework that matches hierarchical graph features with learnable $hidden$ graph features to produce a similarity vector. This similarity vector subsequently serves as the graph embedding for end-to-end training, enabling the neural network to learn task-specific representations. Extensive experimental results demonstrate the effectiveness and superiority of the designed kernel and its corresponding learning framework compared to current competitors.

Graph anomaly detection (GAD) is widely prevalent in scenarios such as financial fraud detection, anti-money laundering, and social bot detection. However, structural distribution shifts are commonly observed in real-world GAD data due to selection bias, resulting in reduced homophily. Existing GAD methods tend to rely on homophilic shortcuts when trained on high-homophily structures, limiting their ability to generalize well to data with low homophily under structural distribution shifts. In this study, we propose to handle structural distribution shifts by generating novel environments characterized by diverse homophilic structures and utilizing invariant patterns, i.e., features and structures with the capability of stable prediction across structural distribution shifts, which face two challenges: (1) How to discover invariant patterns from entangled features and structures, as structures are sensitive to varying homophilic distributions. (2) How to systematically construct new environments with diverse homophilic structures. To address these challenges, we propose the Ego-Neighborhood Disentangled Encoder with Homophily-aware Environment Mixup (HEM), which effectively handles structural distribution shifts in GAD by discovering invariant patterns. Specifically, we first propose an ego-neighborhood disentangled encoder to decouple the learning of feature embeddings and structural embeddings, which facilitates subsequent improvements in the invariance of structural embeddings for prediction. Next, we introduce a homophily-aware environment mixup that dynamically adjusts edge weights through adversarial learning, effectively generating environments with diverse structural distributions. Finally, we iteratively train the classifier and environment mixup via adversarial training, simultaneously improving the diversity of constructed environments and discovering invariant patterns under structural distribution shifts. Extensive experiments on real-world datasets demonstrate that our method outperforms existing baselines and achieves state-of-the-art performance under structural distribution shift conditions.

Recent advances in graph machine learning have shifted to data-centric paradigms, driven by two emerging research fields: (1) Federated graph learning (FGL) facilitates multi-client collaboration but struggles with data and task heterogeneity, resulting in limited practicality; (2) Graph foundation model (GFM) enables desirable domain generalization but is typically confined to single-machine training, neglecting the potential of cross-silo data and computational resources. It is evident that these two paradigms are complementary, and their integration offers substantial advantages. Motivated by this, we present a pioneering study about the federated graph foundation model (FedGFM), a novel decentralized GFM training paradigm. Despite the promising vision of FedGFM, knowledge entanglement has emerged as a critical challenge, where multi-domain knowledge is encoded into indistinguishable representations, thereby limiting downstream adaptation. To this end, we propose FedGFM+, an effective FedGFM framework with two key modules to mitigate knowledge entanglement in a dual-pronged manner. (1) AncDAI: From a global perspective, we introduce a novel anchor-based domain-aware initialization strategy. Before pre-training, each client encodes its local graph into a domain-specific prototypes, which serve as semantic anchors in the representation space. Around each anchor, we construct synthetic embeddings to initialize the global model. We theoretically show that these prototypes are distinguishable across domains, and the initialization provides a strong inductive bias that facilitates disentanglement of domain-specific knowledge. (2) AdaDPP: From a local perspective, during pre-training, each client independently learns a lightweight graph prompt that captures domain semantic preferences. During fine-tuning, prompts from all clients are aggregated into an adaptive domain-sensitive prompt pool, from which the GFM selects relevant prompts to augment the target graph’s attributes, thereby improving the downstream adaptation. FedGFM+ is extensively evaluated on 8 diverse benchmarks spanning multiple domains and tasks, outperforming 20 baselines from isolated supervised learning, FGL, and federated variants of centralized GFM paradigms.

Understanding how individual edges influence the behavior of graph neural networks (GNNs) is essential for improving their interpretability and robustness. Graph influence functions have emerged as promising tools to efficiently estimate the effects of edge deletions without retraining. However, existing influence prediction methods rely on strict convexity assumptions, exclusively consider the influence of edge deletions while disregarding edge insertions, and fail to capture changes in message propagation caused by these modifications. In this work, we propose a proximal Bregman response function specifically tailored for GNNs, relaxing the convexity requirement and enabling accurate influence prediction for standard neural network architectures. Furthermore, our method explicitly accounts for message propagation effects and extends influence prediction to both edge deletions and insertions in a principled way. Experiments with real-world datasets demonstrate accurate influence predictions for different characteristics of GNNs. We further demonstrate that the influence function is versatile in applications such as graph rewiring and adversarial attacks.

Few-shot knowledge graph relational learning seeks to perform reasoning over relations given only a limited number of training examples. While existing approaches largely adopt a meta-learning framework for enabling fast adaptation to new relations, they suffer from two key pitfalls. First, they learn relation meta-knowledge in isolation, failing to capture common relational patterns shared across tasks. Second, they struggle to effectively incorporate local, task-specific contexts crucial for rapid adaptation. To address these limitations, we propose MoEMeta, a novel meta-learning framework that disentangles globally shared knowledge from task-specific contexts to enable both effective generalization and rapid adaptation. MoEMeta introduces two key innovations: (i) a mixture-of-experts (MoE) model that learns globally shared relational prototypes to enhance generalization, and (ii) a task-tailored adaptation mechanism that captures local contexts for fast task-specific adaptation. By balancing global generalization with local adaptability, MoEMeta significantly advances few-shot relational learning. Extensive experiments and analyses on three KG benchmarks demonstrate that MoEMeta consistently outperforms existing baselines, achieving state-of-the-art performance.

This paper establishes the theoretical limits of graph clustering under the Popularity-Adjusted Block Model (PABM), addressing limitations of existing models. In contrast to the Stochastic Block Model (SBM), which assumes uniform vertex degrees, and to the Degree-Corrected Block Model (DCBM), which applies uniform degree corrections across clusters, PABM introduces separate popularity parameters for intra- and inter-cluster connections. Our main contribution is the characterization of the optimal error rate for clustering under PABM, which provides novel insights on clustering hardness: we demonstrate that unlike SBM and DCBM, cluster recovery remains possible in PABM even when traditional edge-density signals vanish, provided intra- and inter-cluster popularity coefficients differ. This highlights a dimension of degree heterogeneity captured by PABM but overlooked by DCBM: local differences in connectivity patterns can enhance cluster separability independently of global edge densities. Finally, because PABM exhibits a richer structure, its expected adjacency matrix has rank between $k$ and $k^2$, where $k$ is the number of clusters. As a result, spectral embeddings based on the top $k$ eigenvectors may fail to capture important structural information. Our numerical experiments on both synthetic and real datasets confirm that spectral clustering algorithms incorporating $k^2$ eigenvectors outperform traditional spectral approaches.

Graph machine learning architectures are typically tailored to specific tasks on specific datasets, which hinders their broader applicability. This has led to a new quest in graph machine learning: \emph{how to build graph foundation models (GFMs)} capable of generalizing across arbitrary graphs and features? In this work, we present a recipe for designing GFMs for node-level tasks from first principles. The key ingredient underpinning our study is a systematic investigation of the symmetries that a graph foundation model must respect. In a nutshell, we argue that label permutation-equivariance alongside feature permutation-invariance are necessary in addition to the common node permutation-equivariance on each local neighborhood of the graph. To this end, we first characterize the space of linear transformations that are equivariant to permutations of nodes and labels, and invariant to permutations of features. We then prove that the resulting network is a universal approximator on multisets that respect the aforementioned symmetries. Our recipe uses such layers on the multiset of features induced by the local neighborhood of the graph to obtain a class of graph foundation models for node property prediction. We validate our approach through extensive experiments on 29 real-world node classification datasets, demonstrating both strong zero-shot empirical performance and consistent improvement as the number of training graphs increases.

Future link prediction on temporal graphs is a fundamental task with wide applicability in real-world dynamic systems. These scenarios often involve both recurring (seen) and novel (unseen) interactions, requiring models to generalize effectively across both types of edges. However, existing methods typically rely on complex memory and aggregation modules, yet struggle to handle unseen edges. In this paper, we revisit the architecture of existing temporal graph models and identify two essential but overlooked modeling requirements for future link prediction: representing nodes with unique identifiers and performing target-aware matching between source and destination nodes. To this end, we propose Cross-Attention based Future Link Predictor on Temporal Graphs (CRAFT), a simple yet effective architecture that discards memory and aggregation modules and instead builds on two components: learnable node embeddings and cross-attention between the destination and the source's recent interactions. This design provides strong expressive power and enables target-aware modeling of the compatibility between candidate destinations and the source's interaction patterns. Extensive experiments on diverse datasets demonstrate that CRAFT consistently achieves superior performance with high efficiency, making it well-suited for large-scale real-world applications.

Graph Neural Networks (GNNs) often encounter significant performance degradation under distribution shifts between training and test data, hindering their applicability in real-world scenarios. Recent studies have proposed various methods to address the out-of-distribution (OOD) generalization challenge, with many methods in the graph domain focusing on directly identifying an invariant subgraph that is predictive of the target label. However, we argue that identifying the edges from the invariant subgraph directly is challenging and error-prone, especially when some spurious edges exhibit strong correlations with the targets. In this paper, we propose $\texttt{PrunE}$, the first pruning-based graph OOD method that eliminates spurious edges to improve OOD generalizability. By pruning spurious edges, $\texttt{PrunE}$ retains the invariant subgraph more comprehensively, which is critical for OOD generalization. Specifically, $\texttt{PrunE}$ employs two regularization terms to prune spurious edges: 1) _graph size constraint_ to exclude uninformative spurious edges, and 2) _$\epsilon$-probability alignment_ to further suppress the occurrence of spurious edges. Through theoretical analysis and extensive experiments, we show that $\texttt{PrunE}$ achieves superior OOD performance and outperforms previous state-of-the-art methods significantly.

Graph neural networks (GNNs) have achieved remarkable success in various domains but typically rely on centralized, static graphs, which limits their applicability in distributed, evolving environments. To address this limitation, we define the task of Federated Continual Graph Learning (FCGL), a paradigm for incremental learning on dynamic graphs distributed across decentralized clients. Existing methods, however, neither preserve graph topology during task transitions nor mitigate parameter conflicts in server‐side aggregation. To overcome these challenges, we introduce **MOTION**, a generalizable FCGL framework that integrates two complementary modules: the Graph Topology‐preserving Multi‐Sculpt Coarsening (G‐TMSC) module, which maintains the structural integrity of past graphs through a multi‐expert, similarity‐guided fusion process, and the Graph‐Aware Evolving Parameter Adaptive Engine (G‐EPAE) module, which refines global model updates by leveraging a topology‐sensitive compatibility matrix. Extensive experiments on real‐world datasets show that our approach improves average accuracy (AA) by an average of 30\% $\uparrow$ over the FedAvg baseline across five datasets while maintaining a negative $\downarrow$ average forgetting (AF) rate, significantly enhancing generalization and robustness under FCGL settings. The code is available for anonymous access at https://anonymous.4open.science/r/MOTION.

We consider the problem of federated learning (FL) with graph-structured data distributed across multiple clients. In particular, we address the common scenario of interconnected subgraphs, where interconnections between clients significantly influence the learning process. Existing approaches suffer from critical limitations, either requiring the exchange of sensitive node embeddings, thereby posing privacy risks, or relying on computationally-intensive steps, which hinders scalability. To tackle these challenges, we propose FedLap, a novel framework that leverages global structure information via Laplacian smoothing in the spectral domain to effectively capture inter-node dependencies while ensuring privacy and scalability. We provide a formal analysis of the privacy of FedLap, demonstrating that it preserves privacy. Notably, FedLap is the first subgraph FL scheme with strong privacy guarantees. Extensive experiments on benchmark datasets demonstrate that the proposed method achieves competitive or superior utility compared to existing techniques.