### Poster

## Poster Session 5

##### Hall J (level 1)

**Learning Operators with Coupled Attention**

Georgios Kissas · Jacob Seidman · Leonardo Ferreira Guilhoto · Victor M. Preciado · George J. Pappas · Paris Perdikaris

Supervised operator learning is an emerging machine learning paradigm with applications to modeling the evolution of spatio-temporal dynamical systems and approximating general black-box relationships between functional data. We propose a novel operator learning method, LOCA (Learning Operators with Coupled Attention), motivated from the recent success of the attention mechanism. In our architecture, the input functions are mapped to a finite set of features which are then averaged with attention weights that depend on the output query locations. By coupling these attention weights together with an integral transform, LOCA is able to explicitly learn correlations in the target output functions, enabling us to approximate nonlinear operators even when the number of output function measurements in the training set is very small. Our formulation is accompanied by rigorous approximation theoretic guarantees on the universal expressiveness of the proposed model. Empirically, we evaluate the performance of LOCA on several operator learning scenarios involving systems governed by ordinary and partial differential equations, as well as a black-box climate prediction problem. Through these scenarios we demonstrate state of the art accuracy, robustness with respect to noisy input data, and a consistently small spread of errors over testing data sets, even for out-of-distribution prediction tasks.

**Single Model Uncertainty Estimation via Stochastic Data Centering**

Jayaraman Thiagarajan · Rushil Anirudh · Vivek Sivaraman Narayanaswamy · Timo Bremer

We are interested in estimating the uncertainties of deep neural networks, which play an important role in many scientific and engineering problems. In this paper, we present a striking new finding that an ensemble of neural networks with the same weight initialization, trained on datasets that are shifted by a constant bias gives rise to slightly inconsistent trained models, where the differences in predictions are a strong indicator of epistemic uncertainties. Using the neural tangent kernel (NTK), we demonstrate that this phenomena occurs in part because the NTK is not shift-invariant. Since this is achieved via a trivial input transformation, we show that this behavior can therefore be approximated by training a single neural network -- using a technique that we call $\Delta-$UQ -- that estimates uncertainty around prediction by marginalizing out the effect of the biases during inference. We show that $\Delta-$UQ's uncertainty estimates are superior to many of the current methods on a variety of benchmarks-- outlier rejection, calibration under distribution shift, and sequential design optimization of black box functions. Code for $\Delta-$UQ can be accessed at github.com/LLNL/DeltaUQ

**A Neural Pre-Conditioning Active Learning Algorithm to Reduce Label Complexity**

Seo Taek Kong · Soomin Jeon · Dongbin Na · Jaewon Lee · Hong-Seok Lee · Kyu-Hwan Jung

Deep learning (DL) algorithms rely on massive amounts of labeled data. Semi-supervised learning (SSL) and active learning (AL) aim to reduce this label complexity by leveraging unlabeled data or carefully acquiring labels, respectively. In this work, we primarily focus on designing an AL algorithm but first argue for a change in how AL algorithms should be evaluated. Although unlabeled data is readily available in pool-based AL, AL algorithms are usually evaluated by measuring the increase in supervised learning (SL) performance at consecutive acquisition steps. Because this measures performance gains from both newly acquired instances and newly acquired labels, we propose to instead evaluate the label efficiency of AL algorithms by measuring the increase in SSL performance at consecutive acquisition steps. After surveying tools that can be used to this end, we propose our neural pre-conditioning (NPC) algorithm inspired by a Neural Tangent Kernel (NTK) analysis. Our algorithm incorporates the classifier's uncertainty on unlabeled data and penalizes redundant samples within candidate batches to efficiently acquire a diverse set of informative labels. Furthermore, we prove that NPC improves downstream training in the large-width regime in a manner previously observed to correlate with generalization. Comparisons with other AL algorithms show that a state-of-the-art SSL algorithm coupled with NPC can achieve high performance using very few labeled data.

**Retaining Knowledge for Learning with Dynamic Definition**

Zichang Liu · Benjamin Coleman · Tianyi Zhang · Anshumali Shrivastava

Machine learning models are often deployed in settings where they must be constantly updated in response to the changes in class definitions while retaining high accuracy on previously learned definitions. A classical use case is fraud detection, where new fraud schemes come one after another. While such an update can be accomplished by re-training on the complete data, the process is inefficient and prevents real-time and on-device learning. On the other hand, efficient methods that incrementally learn from new data often result in the forgetting of previously-learned knowledge. We define this problem as Learning with Dynamic Definition (LDD) and demonstrate that popular models, such as the Vision Transformer and Roberta, exhibit substantial forgetting of past definitions. We present the first practical and provable solution to LDD. Our proposal is a hash-based sparsity model \textit{RIDDLE} that solves evolving definitions by associating samples only to relevant parameters. We prove that our model is a universal function approximator and theoretically bounds the knowledge lost during the update process. On practical tasks with evolving class definition in vision and natural language processing, \textit{RIDDLE} outperforms baselines by up to 30\% on the original dataset while providing competitive accuracy on the update dataset.

**Amortized Inference for Causal Structure Learning**

Lars Lorch · Scott Sussex · Jonas Rothfuss · Andreas Krause · Bernhard Schölkopf

Inferring causal structure poses a combinatorial search problem that typically involves evaluating structures with a score or independence test. The resulting search is costly, and designing suitable scores or tests that capture prior knowledge is difficult. In this work, we propose to amortize causal structure learning. Rather than searching over structures, we train a variational inference model to directly predict the causal structure from observational or interventional data. This allows our inference model to acquire domain-specific inductive biases for causal discovery solely from data generated by a simulator, bypassing both the hand-engineering of suitable score functions and the search over graphs. The architecture of our inference model emulates permutation invariances that are crucial for statistical efficiency in structure learning, which facilitates generalization to significantly larger problem instances than seen during training. On synthetic data and semisynthetic gene expression data, our models exhibit robust generalization capabilities when subject to substantial distribution shifts and significantly outperform existing algorithms, especially in the challenging genomics domain. Our code and models are publicly available at: https://github.com/larslorch/avici

**Multi-Game Decision Transformers**

Kuang-Huei Lee · Ofir Nachum · Mengjiao (Sherry) Yang · Lisa Lee · Daniel Freeman · Sergio Guadarrama · Ian Fischer · Winnie Xu · Eric Jang · Henryk Michalewski · Igor Mordatch

A longstanding goal of the field of AI is a method for learning a highly capable, generalist agent from diverse experience. In the subfields of vision and language, this was largely achieved by scaling up transformer-based models and training them on large, diverse datasets. Motivated by this progress, we investigate whether the same strategy can be used to produce generalist reinforcement learning agents. Specifically, we show that a single transformer-based model – with a single set of weights – trained purely offline can play a suite of up to 46 Atari games simultaneously at close-to-human performance. When trained and evaluated appropriately, we find that the same trends observed in language and vision hold, including scaling of performance with model size and rapid adaptation to new games via fine-tuning. We compare several approaches in this multi-game setting, such as online and offline RL methods and behavioral cloning, and find that our Multi-Game Decision Transformer models offer the best scalability and performance. We release the pre-trained models and code to encourage further research in this direction.

**NS3: Neuro-symbolic Semantic Code Search**

Shushan Arakelyan · Anna Hakhverdyan · Miltiadis Allamanis · Luis Garcia · Christophe Hauser · Xiang Ren

Semantic code search is the task of retrieving a code snippet given a textual description of its functionality. Recent work has been focused on using similarity metrics between neural embeddings of text and code. However, current language models are known to struggle with longer, compositional sentences, and multi-step reasoning. To overcome this limitation, we propose supplementing the query sentence with a layout of its semantic structure. The semantic layout is used to break down the final reasoning decision into a series of lower-level decisions. We use a Neural Module Network architecture to implement this idea. We compare our model - $NS^3$ (Neuro-Symbolic Semantic Search) - to a number of baselines, including state-of-the-art semantic code retrieval methods, such as CodeBERT, CuBERT and GraphCodeBERT, and evaluate on two datasets - Code Search Net (CSN) and Code Search and Question Answering (CoSQA). On these datasets, we demonstrate that our approach results in higher performance. We also perform additional studies to show the effectiveness of our modular design when handling compositional queries.

**NeMF: Neural Motion Fields for Kinematic Animation**

Chengan He · Jun Saito · James Zachary · Holly Rushmeier · Yi Zhou

We present an implicit neural representation to learn the spatio-temporal space of kinematic motions. Unlike previous work that represents motion as discrete sequential samples, we propose to express the vast motion space as a continuous function over time, hence the name Neural Motion Fields (NeMF). Specifically, we use a neural network to learn this function for miscellaneous sets of motions, which is designed to be a generative model conditioned on a temporal coordinate $t$ and a random vector $z$ for controlling the style. The model is then trained as a Variational Autoencoder (VAE) with motion encoders to sample the latent space. We train our model with a diverse human motion dataset and quadruped dataset to prove its versatility, and finally deploy it as a generic motion prior to solve task-agnostic problems and show its superiority in different motion generation and editing applications, such as motion interpolation, in-betweening, and re-navigating. More details can be found on our project page: https://cs.yale.edu/homes/che/projects/nemf/.

**COLD Decoding: Energy-based Constrained Text Generation with Langevin Dynamics**

Lianhui Qin · Sean Welleck · Daniel Khashabi · Yejin Choi

Many applications of text generation require incorporating different constraints to control the semantics or style of generated text. These constraints can be hard (e.g., ensuring certain keywords are included in the output) and soft (e.g., contextualizing the output with the left- or right-hand context). In this paper, we present Energy-based Constrained Decoding with Langevin Dynamics (COLD), a decoding framework which unifies constrained generation as specifying constraints through an energy function, then performing efficient differentiable reasoning over the constraints through gradient-based sampling. COLD decoding is a flexible framework that can be applied directly to off-the-shelf left-to-right language models without the need for any task-specific fine-tuning, as demonstrated through three challenging text generation applications: lexically-constrained generation, abductive reasoning, and counterfactual reasoning. Our experiments on these constrained generation tasks point to the effectiveness of our approach, both in terms of automatic and human evaluation.

**Towards Safe Reinforcement Learning with a Safety Editor Policy**

Haonan Yu · Wei Xu · Haichao Zhang

We consider the safe reinforcement learning (RL) problem of maximizing utility with extremely low constraint violation rates. Assuming no prior knowledge or pre-training of the environment safety model given a task, an agent has to learn, via exploration, which states and actions are safe. A popular approach in this line of research is to combine a model-free RL algorithm with the Lagrangian method to adjust the weight of the constraint reward relative to the utility reward dynamically. It relies on a single policy to handle the conflict between utility and constraint rewards, which is often challenging. We present SEditor, a two-policy approach that learns a safety editor policy transforming potentially unsafe actions proposed by a utility maximizer policy into safe ones. The safety editor is trained to maximize the constraint reward while minimizing a hinge loss of the utility state-action values before and after an action is edited. SEditor extends existing safety layer designs that assume simplified safety models, to general safe RL scenarios where the safety model can in theory be arbitrarily complex. As a first-order method, it is easy to implement and efficient for both inference and training. On 12 Safety Gym tasks and 2 safe racing tasks, SEditor obtains much a higher overall safety-weighted-utility (SWU) score than the baselines, and demonstrates outstanding utility performance with constraint violation rates as low as once per 2k time steps, even in obstacle-dense environments. On some tasks, this low violation rate is up to 200 times lower than that of an unconstrained RL method with similar utility performance. Code is available at https://github.com/hnyu/seditor.

**A Solver-free Framework for Scalable Learning in Neural ILP Architectures**

Yatin Nandwani · Rishabh Ranjan · - Mausam · Parag Singla

There is a recent focus on designing architectures that have an Integer Linear Programming (ILP) layer within a neural model (referred to as \emph{Neural ILP} in this paper). Neural ILP architectures are suitable for pure reasoning tasks that require data-driven constraint learning or for tasks requiring both perception (neural) and reasoning (ILP). A recent SOTA approach for end-to-end training of Neural ILP explicitly defines gradients through the ILP black box [Paulus et al. [2021]] – this trains extremely slowly, owing to a call to the underlying ILP solver for every training data point in a minibatch. In response, we present an alternative training strategy that is \emph{solver-free}, i.e., does not call the ILP solver at all at training time. Neural ILP has a set of trainable hyperplanes (for cost and constraints in ILP), together representing a polyhedron. Our key idea is that the training loss should impose that the final polyhedron separates the positives (all constraints satisfied) from the negatives (at least one violated constraint or a suboptimal cost value), via a soft-margin formulation. While positive example(s) are provided as part of the training data, we devise novel techniques for generating negative samples. Our solution is flexible enough to handle equality as well as inequality constraints. Experiments on several problems, both perceptual as well as symbolic, which require learning the constraints of an ILP, show that our approach has superior performance and scales much better compared to purely neural baselines and other state-of-the-art models that require solver-based training. In particular, we are able to obtain excellent performance in 9 x 9 symbolic and visual Sudoku, to which the other Neural ILP solver is not able to scale.

**Chroma-VAE: Mitigating Shortcut Learning with Generative Classifiers**

Wanqian Yang · Polina Kirichenko · Micah Goldblum · Andrew Wilson

Deep neural networks are susceptible to shortcut learning, using simple features to achieve low training loss without discovering essential semantic structure. Contrary to prior belief, we show that generative models alone are not sufficient to prevent shortcut learning, despite an incentive to recover a more comprehensive representation of the data than discriminative approaches. However, we observe that shortcuts are preferentially encoded with minimal information, a fact that generative models can exploit to mitigate shortcut learning. In particular, we propose Chroma-VAE, a two-pronged approach where a VAE classifier is initially trained to isolate the shortcut in a small latent subspace, allowing a secondary classifier to be trained on the complementary, shortcut-free latent subspace. In addition to demonstrating the efficacy of Chroma-VAE on benchmark and real-world shortcut learning tasks, our work highlights the potential for manipulating the latent space of generative classifiers to isolate or interpret specific correlations.

**Bivariate Causal Discovery for Categorical Data via Classification with Optimal Label Permutation**

Yang Ni

Causal discovery for quantitative data has been extensively studied but less is known for categorical data. We propose a novel causal model for categorical data based on a new classification model, termed classification with optimal label permutation (COLP). By design, COLP is a parsimonious classifier, which gives rise to a provably identifiable causal model. A simple learning algorithm via comparing likelihood functions of causal and anti-causal models suffices to learn the causal direction. Through experiments with synthetic and real data, we demonstrate the favorable performance of the proposed COLP-based causal model compared to state-of-the-art methods. We also make available an accompanying R package COLP, which contains the proposed causal discovery algorithm and a benchmark dataset of categorical cause-effect pairs.

**Concrete Score Matching: Generalized Score Matching for Discrete Data**

Chenlin Meng · Kristy Choi · Jiaming Song · Stefano Ermon

Representing probability distributions by the gradient of their density functions has proven effective in modeling a wide range of continuous data modalities. However, this representation is not applicable in discrete domains where the gradient is undefined. To this end, we propose an analogous score function called the “Concrete score”, a generalization of the (Stein) score for discrete settings. Given a predefined neighborhood structure, the Concrete score of any input is defined by the rate of change of the probabilities with respect to local directional changes of the input. This formulation allows us to recover the (Stein) score in continuous domains when measuring such changes by the Euclidean distance, while using the Manhattan distance leads to our novel score function in discrete domains. Finally, we introduce a new framework to learn such scores from samples called Concrete Score Matching (CSM), and propose an efficient training objective to scale our approach to high dimensions. Empirically, we demonstrate the efficacy of CSM on density estimation tasks on a mixture of synthetic, tabular, and high-dimensional image datasets, and demonstrate that it performs favorably relative to existing baselines for modeling discrete data.

**Structuring Uncertainty for Fine-Grained Sampling in Stochastic Segmentation Networks**

Frank Nussbaum · Jakob Gawlikowski · Julia Niebling

In image segmentation, the classic approach of learning a deterministic segmentation neither accounts for noise and ambiguity in the data nor for expert disagreements about the correct segmentation. This has been addressed by architectures that predict heteroscedastic (input-dependent) segmentation uncertainty, which indicates regions of segmentations that should be treated with care. What is missing are structural insights into the uncertainty, which would be desirable for interpretability and systematic adjustments. In the context of state-of-the-art stochastic segmentation networks (SSNs), we solve this issue by dismantling the overall predicted uncertainty into smaller uncertainty components. We obtain them directly from the low-rank Gaussian distribution for the logits in the network head of SSNs, based on a previously unconsidered view of this distribution as a factor model. The rank subsequently encodes a number of latent variables, each of which controls an individual uncertainty component. Hence, we can use the latent variables (called factors) for fine-grained sample control, thereby solving an open problem from previous work. There is one caveat though--factors are only unique up to orthogonal rotations. Factor rotations allow us to structure the uncertainty in a way that endorses simplicity, non-redundancy, and separation among the individual uncertainty components. To make the overall and factor-specific uncertainties at play comprehensible, we introduce flow probabilities that quantify deviations from the mean prediction and can also be used for uncertainty visualization. We show on medical-imaging, earth-observation, and traffic-scene data that rotation criteria based on factor-specific flow probabilities consistently yield the best factors for fine-grained sampling.

**NOMAD: Nonlinear Manifold Decoders for Operator Learning**

Jacob Seidman · Georgios Kissas · Paris Perdikaris · George J. Pappas

Supervised learning in function spaces is an emerging area of machine learning research with applications to the prediction of complex physical systems such as fluid flows, solid mechanics, and climate modeling. By directly learning maps (operators) between infinite dimensional function spaces, these models are able to learn discretization invariant representations of target functions. A common approach is to represent such target functions as linear combinations of basis elements learned from data. However, there are simple scenarios where, even though the target functions form a low dimensional submanifold, a very large number of basis elements is needed for an accurate linear representation. Here we present NOMAD, a novel operator learning framework with a nonlinear decoder map capable of learning finite dimensional representations of nonlinear submanifolds in function spaces. We show this method is able to accurately learn low dimensional representations of solution manifolds to partial differential equations while outperforming linear models of larger size. Additionally, we compare to state-of-the-art operator learning methods on a complex fluid dynamics benchmark and achieve competitive performance with a significantly smaller model size and training cost.

**Modeling Human Exploration Through Resource-Rational Reinforcement Learning**

Marcel Binz · Eric Schulz

Equipping artificial agents with useful exploration mechanisms remains a challenge to this day. Humans, on the other hand, seem to manage the trade-off between exploration and exploitation effortlessly. In the present article, we put forward the hypothesis that they accomplish this by making optimal use of limited computational resources. We study this hypothesis by meta-learning reinforcement learning algorithms that sacrifice performance for a shorter description length (defined as the number of bits required to implement the given algorithm). The emerging class of models captures human exploration behavior better than previously considered approaches, such as Boltzmann exploration, upper confidence bound algorithms, and Thompson sampling. We additionally demonstrate that changing the description length in our class of models produces the intended effects: reducing description length captures the behavior of brain-lesioned patients while increasing it mirrors cognitive development during adolescence.

Many classification problems consider classes that form a hierarchy. Classifiers that are aware of this hierarchy may be able to make confident predictions at a coarse level despite being uncertain at the fine-grained level. While it is generally possible to vary the granularity of predictions using a threshold at inference time, most contemporary work considers only leaf-node prediction, and almost no prior work has compared methods at multiple operating points. We present an efficient algorithm to produce operating characteristic curves for any method that assigns a score to every class in the hierarchy. Applying this technique to evaluate existing methods reveals that top-down classifiers are dominated by a naive flat softmax classifier across the entire operating range. We further propose two novel loss functions and show that a soft variant of the structured hinge loss is able to significantly outperform the flat baseline. Finally, we investigate the poor accuracy of top-down classifiers and demonstrate that they perform relatively well on unseen classes.

**Instance-Based Uncertainty Estimation for Gradient-Boosted Regression Trees**

Jonathan Brophy · Daniel Lowd

Gradient-boosted regression trees (GBRTs) are hugely popular for solving tabular regression problems, but provide no estimate of uncertainty. We propose Instance-Based Uncertainty estimation for Gradient-boosted regression trees (IBUG), a simple method for extending any GBRT point predictor to produce probabilistic predictions. IBUG computes a non-parametric distribution around a prediction using the $k$-nearest training instances, where distance is measured with a tree-ensemble kernel. The runtime of IBUG depends on the number of training examples at each leaf in the ensemble, and can be improved by sampling trees or training instances. Empirically, we find that IBUG achieves similar or better performance than the previous state-of-the-art across 22 benchmark regression datasets. We also find that IBUG can achieve improved probabilistic performance by using different base GBRT models, and can more flexibly model the posterior distribution of a prediction than competing methods. We also find that previous methods suffer from poor probabilistic calibration on some datasets, which can be mitigated using a scalar factor tuned on the validation data. Source code is available at https://github.com/jjbrophy47/ibug.

**Sparsity in Continuous-Depth Neural Networks**

Hananeh Aliee · Till Richter · Mikhail Solonin · Ignacio Ibarra · Fabian Theis · Niki Kilbertus

Neural Ordinary Differential Equations (NODEs) have proven successful in learning dynamical systems in terms of accurately recovering the observed trajectories. While different types of sparsity have been proposed to improve robustness, the generalization properties of NODEs for dynamical systems beyond the observed data are underexplored. We systematically study the influence of weight and feature sparsity on forecasting as well as on identifying the underlying dynamical laws. Besides assessing existing methods, we propose a regularization technique to sparsify ``input-output connections'' and extract relevant features during training. Moreover, we curate real-world datasets including human motion capture and human hematopoiesis single-cell RNA-seq data to realistically analyze different levels of out-of-distribution (OOD) generalization in forecasting and dynamics identification respectively. Our extensive empirical evaluation on these challenging benchmarks suggests that weight sparsity improves generalization in the presence of noise or irregular sampling. However, it does not prevent learning spurious feature dependencies in the inferred dynamics, rendering them impractical for predictions under interventions, or for inferring the true underlying dynamics. Instead, feature sparsity can indeed help with recovering sparse ground-truth dynamics compared to unregularized NODEs.

**Optimal Brain Compression: A Framework for Accurate Post-Training Quantization and Pruning**

Elias Frantar · Dan Alistarh

We consider the problem of model compression for deep neural networks (DNNs) in the challenging one-shot/post-training setting, in which we are given an accurate trained model, and must compress it without any retraining, based only on a small amount of calibration input data. This problem has become popular in view of the emerging software and hardware support for executing models compressed via pruning and/or quantization with speedup, and well-performing solutions have been proposed independently for both compression approaches.In this paper, we introduce a new compression framework which covers both weight pruning and quantization in a unified setting, is time- and space-efficient, and considerably improves upon the practical performance of existing post-training methods. At the technical level, our approach is based on an exact and efficient realization of the classical Optimal Brain Surgeon (OBS) framework of [LeCun, Denker, and Solla, 1990] extended to also cover weight quantization at the scale of modern DNNs. From the practical perspective, our experimental results show that it can improve significantly upon the compression-accuracy trade-offs of existing post-training methods, and that it can enable the accurate compound application of both pruning and quantization in a post-training setting.

**Diagonal State Spaces are as Effective as Structured State Spaces**

Ankit Gupta · Albert Gu · Jonathan Berant

Modeling long range dependencies in sequential data is a fundamental step towards attaining human-level performance in many modalities such as text, vision, audio and video. While attention-based models are a popular and effective choice in modeling short-range interactions, their performance on tasks requiring long range reasoning has been largely inadequate. In an exciting result, Gu et al. (ICLR 2022) proposed the $\textit{Structured State Space}$ (S4) architecture delivering large gains over state-of-the-art models on several long-range tasks across various modalities. The core proposition of S4 is the parameterization of state matrices via a diagonal plus low rank structure, allowing efficient computation. In this work, we show that one can match the performance of S4 even without the low rank correction and thus assuming the state matrices to be diagonal. Our $\textit{Diagonal State Space}$ (DSS) model matches the performance of S4 on Long Range Arena tasks, speech classification on Speech Commands dataset, while being conceptually simpler and straightforward to implement.

**UViM: A Unified Modeling Approach for Vision with Learned Guiding Codes**

Alexander Kolesnikov · André Susano Pinto · Lucas Beyer · Xiaohua Zhai · Jeremiah Harmsen · Neil Houlsby

We introduce UViM, a unified approach capable of modeling a wide range of computer vision tasks. In contrast to previous models, UViM has the same functional form for all tasks; it requires no task-specific modifications which require extensive human expertise. The approach involves two components: (I) a base model (feed-forward) which is trained to directly predict raw vision outputs, guided by a learned discrete code and (II) a language model (autoregressive) that is trained to generate the guiding code. These components complement each other: the language model is well-suited to modeling structured interdependent data, while the base model is efficient at dealing with high-dimensional outputs. We demonstrate the effectiveness of UViM on three diverse and challenging vision tasks: panoptic segmentation, depth prediction and image colorization, where we achieve competitive and near state-of-the-art results. Our experimental results suggest that UViM is a promising candidate for a unified modeling approach in computer vision.

**Simple Unsupervised Object-Centric Learning for Complex and Naturalistic Videos**

Gautam Singh · Yi-Fu Wu · Sungjin Ahn

Unsupervised object-centric learning aims to represent the modular, compositional, and causal structure of a scene as a set of object representations and thereby promises to resolve many critical limitations of traditional single-vector representations such as poor systematic generalization. Although there have been many remarkable advances in recent years, one of the most critical problems in this direction has been that previous methods work only with simple and synthetic scenes but not with complex and naturalistic images or videos. In this paper, we propose STEVE, an unsupervised model for object-centric learning in videos. Our proposed model makes a significant advancement by demonstrating its effectiveness on various complex and naturalistic videos unprecedented in this line of research. Interestingly, this is achieved by neither adding complexity to the model architecture nor introducing a new objective or weak supervision. Rather, it is achieved by a surprisingly simple architecture that uses a transformer-based image decoder conditioned on slots and the learning objective is simply to reconstruct the observation. Our experiment results on various complex and naturalistic videos show significant improvements compared to the previous state-of-the-art.

**Cluster and Aggregate: Face Recognition with Large Probe Set**

Minchul Kim · Feng Liu · Anil K Jain · Xiaoming Liu

Feature fusion plays a crucial role in unconstrained face recognition where inputs (probes) comprise of a set of $N$ low quality images whose individual qualities vary. Advances in attention and recurrent modules have led to feature fusion that can model the relationship among the images in the input set. However, attention mechanisms cannot scale to large $N$ due to their quadratic complexity and recurrent modules suffer from input order sensitivity. We propose a two-stage feature fusion paradigm, Cluster and Aggregate, that can both scale to large $N$ and maintain the ability to perform sequential inference with order invariance. Specifically, Cluster stage is a linear assignment of $N$ inputs to $M$ global cluster centers, and Aggregation stage is a fusion over $M$ clustered features. The clustered features play an integral role when the inputs are sequential as they can serve as a summarization of past features. By leveraging the order-invariance of incremental averaging operation, we design an update rule that achieves batch-order invariance, which guarantees that the contributions of early image in the sequence do not diminish as time steps increase. Experiments on IJB-B and IJB-S benchmark datasets show the superiority of the proposed two-stage paradigm in unconstrained face recognition.

**Reinforcement Learning with Automated Auxiliary Loss Search**

Tairan He · Yuge Zhang · Kan Ren · Minghuan Liu · Che Wang · Weinan Zhang · Yuqing Yang · Dongsheng Li

A good state representation is crucial to solving complicated reinforcement learning (RL) challenges. Many recent works focus on designing auxiliary losses for learning informative representations. Unfortunately, these handcrafted objectives rely heavily on expert knowledge and may be sub-optimal. In this paper, we propose a principled and universal method for learning better representations with auxiliary loss functions, named Automated Auxiliary Loss Search (A2LS), which automatically searches for top-performing auxiliary loss functions for RL. Specifically, based on the collected trajectory data, we define a general auxiliary loss space of size $7.5 \times 10^{20}$ and explore the space with an efficient evolutionary search strategy. Empirical results show that the discovered auxiliary loss (namely, A2-winner) significantly improves the performance on both high-dimensional (image) and low-dimensional (vector) unseen tasks with much higher efficiency, showing promising generalization ability to different settings and even different benchmark domains. We conduct a statistical analysis to reveal the relations between patterns of auxiliary losses and RL performance.

**Distribution-Informed Neural Networks for Domain Adaptation Regression**

Jun Wu · Jingrui He · Sheng Wang · Kaiyu Guan · Elizabeth Ainsworth

In this paper, we study the problem of domain adaptation regression, which learns a regressor for a target domain by leveraging the knowledge from a relevant source domain. We start by proposing a distribution-informed neural network, which aims to build distribution-aware relationship of inputs and outputs from different domains. This allows us to develop a simple domain adaptation regression framework, which subsumes popular domain adaptation approaches based on domain invariant representation learning, reweighting, and adaptive Gaussian process. The resulting findings not only explain the connections of existing domain adaptation approaches, but also motivate the efficient training of domain adaptation approaches with overparameterized neural networks. We also analyze the convergence and generalization error bound of our framework based on the distribution-informed neural network. Specifically, our generalization bound focuses explicitly on the maximum mean discrepancy in the RKHS induced by the neural tangent kernel of distribution-informed neural network. This is in sharp contrast to the existing work which relies on domain discrepancy in the latent feature space heuristically formed by one or several hidden neural layers. The efficacy of our framework is also empirically verified on a variety of domain adaptation regression benchmarks.

**Does Self-supervised Learning Really Improve Reinforcement Learning from Pixels?**

Xiang Li · Jinghuan Shang · Srijan Das · Michael Ryoo

We investigate whether self-supervised learning (SSL) can improve online reinforcement learning (RL) from pixels. We extend the contrastive reinforcement learning framework (e.g., CURL) that jointly optimizes SSL and RL losses and conduct an extensive amount of experiments with various self-supervised losses. Our observations suggest that the existing SSL framework for RL fails to bring meaningful improvement over the baselines only taking advantage of image augmentation when the same amount of data and augmentation is used. We further perform evolutionary searches to find the optimal combination of multiple self-supervised losses for RL, but find that even such a loss combination fails to meaningfully outperform the methods that only utilize carefully designed image augmentations. After evaluating these approaches together in multiple different environments including a real-world robot environment, we confirm that no single self-supervised loss or image augmentation method can dominate all environments and that the current framework for joint optimization of SSL and RL is limited. Finally, we conduct the ablation study on multiple factors and demonstrate the properties of representations learned with different approaches.

**Association Graph Learning for Multi-Task Classification with Category Shifts**

Jiayi Shen · Zehao Xiao · Xiantong Zhen · Cees Snoek · Marcel Worring

In this paper, we focus on multi-task classification, where related classification tasks share the same label space and are learned simultaneously. In particular, we tackle a new setting, which is more realistic than currently addressed in the literature, where categories shift from training to test data. Hence, individual tasks do not contain complete training data for the categories in the test set. To generalize to such test data, it is crucial for individual tasks to leverage knowledge from related tasks. To this end, we propose learning an association graph to transfer knowledge among tasks for missing classes. We construct the association graph with nodes representing tasks, classes and instances, and encode the relationships among the nodes in the edges to guide their mutual knowledge transfer. By message passing on the association graph, our model enhances the categorical information of each instance, making it more discriminative. To avoid spurious correlations between task and class nodes in the graph, we introduce an assignment entropy maximization that encourages each class node to balance its edge weights. This enables all tasks to fully utilize the categorical information from related tasks. An extensive evaluation on three general benchmarks and a medical dataset for skin lesion classification reveals that our method consistently performs better than representative baselines.

**Adv-Attribute: Inconspicuous and Transferable Adversarial Attack on Face Recognition**

Shuai Jia · Bangjie Yin · Taiping Yao · Shouhong Ding · Chunhua Shen · Xiaokang Yang · Chao Ma

Deep learning models have shown their vulnerability when dealing with adversarial attacks. Existing attacks almost perform on low-level instances, such as pixels and super-pixels, and rarely exploit semantic clues. For face recognition attacks, existing methods typically generate the l_p-norm perturbations on pixels, however, resulting in low attack transferability and high vulnerability to denoising defense models. In this work, instead of performing perturbations on the low-level pixels, we propose to generate attacks through perturbing on the high-level semantics to improve attack transferability. Specifically, a unified flexible framework, Adversarial Attributes (Adv-Attribute), is designed to generate inconspicuous and transferable attacks on face recognition, which crafts the adversarial noise and adds it into different attributes based on the guidance of the difference in face recognition features from the target. Moreover, the importance-aware attribute selection and the multi-objective optimization strategy are introduced to further ensure the balance of stealthiness and attacking strength. Extensive experiments on the FFHQ and CelebA-HQ datasets show that the proposed Adv-Attribute method achieves the state-of-the-art attacking success rates while maintaining better visual effects against recent attack methods.

**OST: Improving Generalization of DeepFake Detection via One-Shot Test-Time Training**

Liang Chen · Yong Zhang · Yibing Song · Jue Wang · Lingqiao Liu

State-of-the-art deepfake detectors perform well in identifying forgeries when they are evaluated on a test set similar to the training set, but struggle to maintain good performance when the test forgeries exhibit different characteristics from the training images e.g., forgeries are created by unseen deepfake methods. Such a weak generalization capability hinders the applicability of deepfake detectors. In this paper, we introduce a new learning paradigm specially designed for the generalizable deepfake detection task. Our key idea is to construct a test-sample-specific auxiliary task to update the model before applying it to the sample. Specifically, we synthesize pseudo-training samples from each test image and create a test-time training objective to update the model. Moreover, we proposed to leverage meta-learning to ensure that a fast single-step test-time gradient descent, dubbed one-shot test-time training (OST), can be sufficient for good deepfake detection performance. Extensive results across several benchmark datasets demonstrate that our approach performs favorably against existing arts in terms of generalization to unseen data and robustness to different post-processing steps.

**Grow and Merge: A Unified Framework for Continuous Categories Discovery**

Xinwei Zhang · Jianwen Jiang · Yutong Feng · Zhi-Fan Wu · Xibin Zhao · Hai Wan · Mingqian Tang · Rong Jin · Yue Gao

Although a number of studies are devoted to novel category discovery, most of them assume a static setting where both labeled and unlabeled data are given at once for finding new categories. In this work, we focus on the application scenarios where unlabeled data are continuously fed into the category discovery system. We refer to it as the {\bf Continuous Category Discovery} ({\bf CCD}) problem, which is significantly more challenging than the static setting. A common challenge faced by novel category discovery is that different sets of features are needed for classification and category discovery: class discriminative features are preferred for classification, while rich and diverse features are more suitable for new category mining. This challenge becomes more severe for dynamic setting as the system is asked to deliver good performance for known classes over time, and at the same time continuously discover new classes from unlabeled data. To address this challenge, we develop a framework of {\bf Grow and Merge} ({\bf GM}) that works by alternating between a growing phase and a merge phase: in the growing phase, it increases the diversity of features through a continuous self-supervised learning for effective category mining, and in the merging phase, it merges the grown model with a static one to ensure satisfying performance for known classes. Our extensive studies verify that the proposed GM framework is significantly more effective than the state-of-the-art approaches for continuous category discovery.

**Revisiting Sliced Wasserstein on Images: From Vectorization to Convolution**

Khai Nguyen · Nhat Ho

The conventional sliced Wasserstein is defined between two probability measures that have realizations as \textit{vectors}. When comparing two probability measures over images, practitioners first need to vectorize images and then project them to one-dimensional space by using matrix multiplication between the sample matrix and the projection matrix. After that, the sliced Wasserstein is evaluated by averaging the two corresponding one-dimensional projected probability measures. However, this approach has two limitations. The first limitation is that the spatial structure of images is not captured efficiently by the vectorization step; therefore, the later slicing process becomes harder to gather the discrepancy information. The second limitation is memory inefficiency since each slicing direction is a vector that has the same dimension as the images. To address these limitations, we propose novel slicing methods for sliced Wasserstein between probability measures over images that are based on the convolution operators. We derive \emph{convolution sliced Wasserstein} (CSW) and its variants via incorporating stride, dilation, and non-linear activation function into the convolution operators. We investigate the metricity of CSW as well as its sample complexity, its computational complexity, and its connection to conventional sliced Wasserstein distances. Finally, we demonstrate the favorable performance of CSW over the conventional sliced Wasserstein in comparing probability measures over images and in training deep generative modeling on images.

**Meta-Complementing the Semantics of Short Texts in Neural Topic Models**

Delvin Ce Zhang · Hady Lauw

Topic models infer latent topic distributions based on observed word co-occurrences in a text corpus. While typically a corpus contains documents of variable lengths, most previous topic models treat documents of different lengths uniformly, assuming that each document is sufficiently informative. However, shorter documents may have only a few word co-occurrences, resulting in inferior topic quality. Some other previous works assume that all documents are short, and leverage external auxiliary data, e.g., pretrained word embeddings and document connectivity. Orthogonal to existing works, we remedy this problem within the corpus itself by proposing a Meta-Complement Topic Model, which improves topic quality of short texts by transferring the semantic knowledge learned on long documents to complement semantically limited short texts. As a self-contained module, our framework is agnostic to auxiliary data and can be further improved by flexibly integrating them into our framework. Specifically, when incorporating document connectivity, we further extend our framework to complement documents with limited edges. Experiments demonstrate the advantage of our framework.

**Learning Equivariant Segmentation with Instance-Unique Querying**

Wenguan Wang · James Liang · Dongfang Liu

Prevalent state-of-the-art instance segmentation methods fall into a query-based scheme, in which instance masks are derived by querying the image feature using a set of instance-aware embeddings. In this work, we devise a new training framework that boosts query-based models through discriminative query embedding learning. It explores two essential properties, namely dataset-level uniqueness and transformation equivariance, of the relation between queries and instances. First, our algorithm uses the queries to retrieve the corresponding instances from the whole training dataset, instead of only searching within individual scenes. As querying instances across scenes is more challenging, the segmenters are forced to learn more discriminative queries for effective instance separation. Second, our algorithm encourages both image (instance) representations and queries to be equivariant against geometric transformations, leading to more robust, instance-query matching. On top of four famous, query-based models (i.e., CondInst, SOLOv2, SOTR, and Mask2Former), our training algorithm provides significant performance gains (e.g., +1.6 – 3.2 AP) on COCO dataset. In addition, our algorithm promotes the performance of SOLOv2 by 2.7 AP, on LVISv1 dataset.

**DivBO: Diversity-aware CASH for Ensemble Learning**

Yu Shen · Yupeng Lu · Yang Li · Yaofeng Tu · Wentao Zhang · Bin CUI

The Combined Algorithm Selection and Hyperparameters optimization (CASH) problem is one of the fundamental problems in Automated Machine Learning (AutoML). Motivated by the success of ensemble learning, recent AutoML systems build post-hoc ensembles to output the final predictions instead of using the best single learner. However, while most CASH methods focus on searching for a single learner with the best performance, they neglect the diversity among base learners (i.e., they may suggest similar configurations to previously evaluated ones), which is also a crucial consideration when building an ensemble. To tackle this issue and further enhance the ensemble performance, we propose DivBO, a diversity-aware framework to inject explicit search of diversity into the CASH problems. In the framework, we propose to use a diversity surrogate to predict the pair-wise diversity of two unseen configurations. Furthermore, we introduce a temporary pool and a weighted acquisition function to guide the search of both performance and diversity based on Bayesian optimization. Empirical results on 15 public datasets show that DivBO achieves the best average ranks (1.82 and 1.73) on both validation and test errors among 10 compared methods, including post-hoc designs in recent AutoML systems and state-of-the-art baselines for ensemble learning on CASH problems.

**Towards Efficient Post-training Quantization of Pre-trained Language Models**

Haoli Bai · Lu Hou · Lifeng Shang · Xin Jiang · Irwin King · Michael R Lyu

Network quantization has gained increasing attention with the rapid growth of large pre-trained language models~(PLMs). However, most existing quantization methods for PLMs follow quantization-aware training~(QAT) that requires end-to-end training with full access to the entire dataset. Therefore, they suffer from slow training, large memory overhead, and data accessibility issues. In this paper, we study post-training quantization~(PTQ) of PLMs, and propose module-wise quantization error minimization~(MREM), an efficient solution to mitigate these issues. By partitioning the PLM into multiple modules, we minimize the reconstruction error incurred by quantization for each module. In addition, we design a new model parallel training strategy such that each module can be trained locally on separate computing devices without waiting for preceding modules, which brings nearly the theoretical training speed-up (e.g., $4\times$ on $4$ GPUs). Experiments on GLUE and SQuAD benchmarks show that our proposed PTQ solution not only performs close to QAT, but also enjoys significant reductions in training time, memory overhead, and data consumption.

**FedRolex: Model-Heterogeneous Federated Learning with Rolling Sub-Model Extraction**

Samiul Alam · Luyang Liu · Ming Yan · Mi Zhang

Most cross-device federated learning (FL) studies focus on the model-homogeneous setting where the global server model and local client models are identical. However, such constraint not only excludes low-end clients who would otherwise make unique contributions to model training but also restrains clients from training large models due to on-device resource bottlenecks. In this work, we propose FedRolex, a partial training (PT)-based approach that enables model-heterogeneous FL and can train a global server model larger than the largest client model. At its core, FedRolex employs a rolling sub-model extraction scheme that allows different parts of the global server model to be evenly trained, which mitigates the client drift induced by the inconsistency between individual client models and server model architectures. Empirically, we show that FedRolex outperforms state-of-the-art PT-based model-heterogeneous FL methods (e.g. Federated Dropout) and reduces the gap between model-heterogeneous and model-homogeneous FL, especially under the large-model large-dataset regime. In addition, we provide theoretical statistical analysis on its advantage over Federated Dropout. Lastly, we evaluate FedRolex on an emulated real-world device distribution to show that FedRolex can enhance the inclusiveness of FL and boost the performance of low-end devices that would otherwise not benefit from FL. Our code is available at: https://github.com/AIoT-MLSys-Lab/FedRolex.

**How Mask Matters: Towards Theoretical Understandings of Masked Autoencoders**

Qi Zhang · Yifei Wang · Yisen Wang

Masked Autoencoders (MAE) based on a reconstruction task have risen to be a promising paradigm for self-supervised learning (SSL) and achieve state-of-the-art performance across different benchmark datasets. However, despite its impressive empirical success, there is still limited theoretical understanding of it. In this paper, we propose a theoretical understanding of how masking matters for MAE to learn meaningful features. We establish a close connection between MAE and contrastive learning, which shows that MAE implicit aligns the mask-induced positive pairs. Built upon this connection, we develop the first downstream guarantees for MAE methods, and analyze the effect of mask ratio. Besides, as a result of the implicit alignment, we also point out the dimensional collapse issue of MAE, and propose a Uniformity-enhanced MAE (U-MAE) loss that can effectively address this issue and bring significant improvements on real-world datasets, including CIFAR-10, ImageNet-100, and ImageNet-1K. Code is available at https://github.com/zhangq327/U-MAE.

**Transferring Pre-trained Multimodal Representations with Cross-modal Similarity Matching**

Byoungjip Kim · Sungik Choi · Dasol Hwang · Moontae Lee · Honglak Lee

Despite surprising performance on zero-shot transfer, pre-training a large-scale multimodal model is often prohibitive as it requires a huge amount of data and computing resources. In this paper, we propose a method (BeamCLIP) that can effectively transfer the representations of a large pre-trained multimodal model (CLIP-ViT) into a small target model (e.g., ResNet-18). For unsupervised transfer, we introduce cross-modal similarity matching (CSM) that enables a student model to learn the representations of a teacher model by matching the relative similarity distribution across text prompt embeddings. To better encode the text prompts, we design context-based prompt augmentation (CPA) that can alleviate the lexical ambiguity of input text prompts. Our experiments show that unsupervised representation transfer of a pre-trained vision-language model enables a small ResNet-18 to achieve a better ImageNet-1K top-1 linear probe accuracy (66.2%) than vision-only self-supervised learning (SSL) methods (e.g., SimCLR: 51.8%, SwAV: 63.7%), while closing the gap with supervised learning (69.8%).

**A Neural Corpus Indexer for Document Retrieval**

Yujing Wang · Yingyan Hou · Haonan Wang · Ziming Miao · Shibin Wu · Hao Sun · Qi Chen · Yuqing Xia · Chengmin Chi · Guoshuai Zhao · Zheng Liu · Xing Xie · Hao Sun · Weiwei Deng · Qi Zhang · Mao Yang

Current state-of-the-art document retrieval solutions mainly follow an index-retrieve paradigm, where the index is hard to be directly optimized for the final retrieval target. In this paper, we aim to show that an end-to-end deep neural network unifying training and indexing stages can significantly improve the recall performance of traditional methods. To this end, we propose Neural Corpus Indexer (NCI), a sequence-to-sequence network that generates relevant document identifiers directly for a designated query. To optimize the recall performance of NCI, we invent a prefix-aware weight-adaptive decoder architecture, and leverage tailored techniques including query generation, semantic document identifiers, and consistency-based regularization. Empirical studies demonstrated the superiority of NCI on two commonly used academic benchmarks, achieving +21.4% and +16.8% relative enhancement for Recall@1 on NQ320k dataset and R-Precision on TriviaQA dataset, respectively, compared to the best baseline method.

**I2DFormer: Learning Image to Document Attention for Zero-Shot Image Classification**

Muhammad Ferjad Naeem · Yongqin Xian · Luc V Gool · Federico Tombari

Despite the tremendous progress in zero-shot learning (ZSL), the majority of existing methods still rely on human-annotated attributes, which are difficult to annotate and scale. An unsupervised alternative is to represent each class using the word embedding associated with its semantic class name. However, word embeddings extracted from pre-trained language models do not necessarily capture visual similarities, resulting in poor zero-shot performance. In this work, we argue that online textual documents e.g., Wikipedia, contain rich visual descriptions about object classes, therefore can be used as powerful unsupervised side information for ZSL. To this end, we propose I2DFormer, a novel transformer-based ZSL framework that jointly learns to encode images and documents by aligning both modalities in a shared embedding space. In order to distill discriminative visual words from noisy documents, we introduce a new cross-modal attention module that learns fine-grained interactions between image patches and document words. Consequently, our I2DFormer not only learns highly discriminative document embeddings that capture visual similarities but also gains the ability to localize visually relevant words in image regions. Quantitatively, we demonstrate that our I2DFormer significantly outperforms previous unsupervised semantic embeddings under both zero-shot and generalized zero-shot learning settings on three public datasets. Qualitatively, we show that our method leads to highly interpretable results where document words can be grounded in the image regions.

**ElasticMVS: Learning elastic part representation for self-supervised multi-view stereopsis**

Jinzhi Zhang · Ruofan Tang · Zheng Cao · Jing Xiao · Ruqi Huang · LU FANG

Self-supervised multi-view stereopsis (MVS) attracts increasing attention for learning dense surface predictions from only a set of images without onerous ground-truth 3D training data for supervision. However, existing methods highly rely on the local photometric consistency, which fails to identify accurately dense correspondence in broad textureless and reflectance areas.In this paper, we show that geometric proximity such as surface connectedness and occlusion boundaries implicitly inferred from images could serve as reliable guidance for pixel-wise multi-view correspondences. With this insight, we present a novel elastic part representation which encodes physically-connected part segmentations with elastically-varying scales, shapes and boundaries. Meanwhile, a self-supervised MVS framework namely ElasticMVS is proposed to learn the representation and estimate per-view depth following a part-aware propagation and evaluation scheme. Specifically, the pixel-wise part representation is trained by a contrastive learning-based strategy, which increases the representation compactness in geometrically concentrated areas and contrasts otherwise. ElasticMVS iteratively optimizes a part-level consistency loss and a surface smoothness loss, based on a set of depth hypotheses propagated from the geometrically concentrated parts. Extensive evaluations convey the superiority of ElasticMVS in the reconstruction completeness and accuracy, as well as the efficiency and scalability. Particularly, for the challenging large-scale reconstruction benchmark, ElasticMVS demonstrates significant performance gain over both the supervised and self-supervised approaches.

**Meta-DMoE: Adapting to Domain Shift by Meta-Distillation from Mixture-of-Experts**

Tao Zhong · Zhixiang Chi · Li Gu · Yang Wang · Yuanhao Yu · Jin Tang

In this paper, we tackle the problem of domain shift. Most existing methods perform training on multiple source domains using a single model, and the same trained model is used on all unseen target domains. Such solutions are sub-optimal as each target domain exhibits its own specialty, which is not adapted. Furthermore, expecting single-model training to learn extensive knowledge from multiple source domains is counterintuitive. The model is more biased toward learning only domain-invariant features and may result in negative knowledge transfer. In this work, we propose a novel framework for unsupervised test-time adaptation, which is formulated as a knowledge distillation process to address domain shift. Specifically, we incorporate Mixture-of-Experts (MoE) as teachers, where each expert is separately trained on different source domains to maximize their specialty. Given a test-time target domain, a small set of unlabeled data is sampled to query the knowledge from MoE. As the source domains are correlated to the target domains, a transformer-based aggregator then combines the domain knowledge by examining the interconnection among them. The output is treated as a supervision signal to adapt a student prediction network toward the target domain. We further employ meta-learning to enforce the aggregator to distill positive knowledge and the student network to achieve fast adaptation. Extensive experiments demonstrate that the proposed method outperforms the state-of-the-art and validates the effectiveness of each proposed component. Our code is available at https://github.com/n3il666/Meta-DMoE.

**DualCoOp: Fast Adaptation to Multi-Label Recognition with Limited Annotations**

Ximeng Sun · Ping Hu · Kate Saenko

Solving multi-label recognition (MLR) for images in the low-label regime is a challenging task with many real-world applications. Recent work learns an alignment between textual and visual spaces to compensate for insufficient image labels, but loses accuracy because of the limited amount of available MLR annotations. In this work, we utilize the strong alignment of textual and visual features pretrained with millions of auxiliary image-text pairs and propose \textit{Dual Context Optimization} (DualCoOp) as a unified framework for partial-label MLR and zero-shot MLR. \ours encodes positive and negative contexts with class names as part of the linguistic input (i.e. prompts). Since \ours only introduces a very light learnable overhead upon the pretrained vision-language framework, it can quickly adapt to multi-label recognition tasks that have limited annotations and even unseen classes. Experiments on standard multi-label recognition benchmarks across two challenging low-label settings demonstrate the advantages of our approach over state-of-the-art methods. Our code will be publicly available.Project page: https://cs-people.bu.edu/sunxm/DualCoOp/project.html

**MaskTune: Mitigating Spurious Correlations by Forcing to Explore**

Saeid Asgari · Aliasghar Khani · Fereshte Khani · Ali Gholami · Linh Tran · Ali Mahdavi Amiri · Ghassan Hamarneh

A fundamental challenge of over-parameterized deep learning models is learning meaningful data representations that yield good performance on a downstream task without over-fitting spurious input features. This work proposes MaskTune, a masking strategy that prevents over-reliance on spurious (or a limited number of) features. MaskTune forces the trained model to explore new features during a single epoch finetuning by masking previously discovered features. MaskTune, unlike earlier approaches for mitigating shortcut learning, does not require any supervision, such as annotating spurious features or labels for subgroup samples in a dataset. Our empirical results on biased MNIST, CelebA, Waterbirds, and ImagenNet-9L datasets show that MaskTune is effective on tasks that often suffer from the existence of spurious correlations. Finally, we show that \method{} outperforms or achieves similar performance to the competing methods when applied to the selective classification (classification with rejection option) task. Code for MaskTune is available at https://github.com/aliasgharkhani/Masktune.

**Neuron with Steady Response Leads to Better Generalization**

Qiang Fu · Lun Du · Haitao Mao · Xu Chen · Wei Fang · Shi Han · Dongmei Zhang

Regularization can mitigate the generalization gap between training and inference by introducing inductive bias. Existing works have already proposed various inductive biases from diverse perspectives. However, none of them explores inductive bias from the perspective of class-dependent response distribution of individual neurons. In this paper, we conduct a substantial analysis of the characteristics of such distribution. Based on the analysis results, we articulate the Neuron Steadiness Hypothesis: the neuron with similar responses to instances of the same class leads to better generalization. Accordingly, we propose a new regularization method called Neuron Steadiness Regularization (NSR) to reduce neuron intra-class response variance. Based on the Complexity Measure, we theoretically guarantee the effectiveness of NSR for improving generalization. We conduct extensive experiments on Multilayer Perceptron, Convolutional Neural Networks, and Graph Neural Networks with popular benchmark datasets of diverse domains, which show that our Neuron Steadiness Regularization consistently outperforms the vanilla version of models with significant gain and low additional computational overhead.

Deep Neural Networks inherit spurious correlations embedded in training data and hence may fail to predict desired labels on unseen domains (or environments), which have different distributions from the domain to provide training data. Invariance Learning (IL) has been developed recently to overcome this shortcoming; using training data in many domains, IL estimates such a predictor that is invariant to a change of domain. However, the requirement of training data in multiple domains is a strong restriction of using IL, since it demands expensive annotation. We propose a novel IL framework to overcome this problem. Assuming the availability of data from multiple domains for a higher level of classification task, for which the labeling cost is lower, we estimate an invariant predictor for the target classification task with training data gathered in a single domain. Additionally, we propose two cross-validation methods for selecting hyperparameters of invariance regularization, which has not been addressed properly in existing IL methods. The effectiveness of the proposed framework, including the cross-validation, is demonstrated empirically. Theoretical analysis reveals that our framework can estimate the desirable invariant predictor with a hyperparameter fixed correctly, and that such a preferable hyperparameter is chosen by the proposed CV methods under some conditions.

**Bidirectional Learning for Offline Infinite-width Model-based Optimization**

Can Chen · Yingxueff Zhang · Jie Fu · Xue (Steve) Liu · Mark Coates

In offline model-based optimization, we strive to maximize a black-box objective function by only leveraging a static dataset of designs and their scores. This problem setting arises in numerous fields including the design of materials, robots, DNAs, proteins, etc. Recent approaches train a deep neural network (DNN) model on the static dataset to act as a proxy function, and then perform gradient ascent on the existing designs to obtain potentially high-scoring designs. This methodology frequently suffers from the out-of-distribution problem where the proxy function often returns adversarial designs. To mitigate this problem, we propose $\textit{\textbf{B}i\textbf{D}irectional learning for offline \textbf{I}nfinite-width model-based optimization}~(\textbf{BDI})$. BDI consists of two mappings: the forward mapping leverages the static dataset to predict the scores of the high-scoring designs, and the backward mapping leverages the high-scoring designs to predict the scores of the static dataset. The backward mapping, neglected in previous work, can distill more information of the static dataset into the high-scoring designs, which effectively mitigates the out-of-distribution problem. Yet, for a finite-width DNN model, the loss function of the backward mapping is intractable and only has an approximate form, which leads to a significant deterioration of the design quality. We thus adopt an infinite-width DNN model and propose to employ the corresponding neural tangent kernel to yield a closed-form loss for more accurate design updates. Experiments on various tasks verify the effectiveness of BDI. The code is available [here](https://github.com/GGchen1997/BDI).

Contrastive learning is a method of learning visual representations by training Deep Neural Networks (DNNs) to increase the similarity between representations of positive pairs (transformations of the same image) and reduce the similarity between representations of negative pairs (transformations of different images). Here we explore Energy-Based Contrastive Learning (EBCLR) that leverages the power of generative learning by combining contrastive learning with Energy-Based Models (EBMs). EBCLR can be theoretically interpreted as learning the joint distribution of positive pairs, and it shows promising results on small and medium-scale datasets such as MNIST, Fashion-MNIST, CIFAR-10, and CIFAR-100. Specifically, we find EBCLR demonstrates from $\times 4$ up to $\times 20$ acceleration compared to SimCLR and MoCo v2 in terms of training epochs. Furthermore, in contrast to SimCLR, we observe EBCLR achieves nearly the same performance with $254$ negative pairs (batch size $128$) and $30$ negative pairs (batch size $16$) per positive pair, demonstrating the robustness of EBCLR to small numbers of negative pairs. Hence, EBCLR provides a novel avenue for improving contrastive learning methods that usually require large datasets with a significant number of negative pairs per iteration to achieve reasonable performance on downstream tasks. Code: https://github.com/1202kbs/EBCLR

**FR: Folded Rationalization with a Unified Encoder**

Wei Liu · Haozhao Wang · Jun Wang · Ruixuan Li · Chao Yue · YuanKai Zhang

Rationalization aims to strengthen the interpretability of NLP models by extracting a subset of human-intelligible pieces of their inputting texts. Conventional works generally employ a two-phase model in which a generator selects the most important pieces, followed by a predictor that makes predictions based on the selected pieces. However, such a two-phase model may incur the degeneration problem where the predictor overfits to the noise generated by a not yet well-trained generator and in turn, leads the generator to converge to a suboptimal model that tends to select senseless pieces. To tackle this challenge, we propose Folded Rationalization (FR) that folds the two phases of the rationale model into one from the perspective of text semantic extraction. The key idea of FR is to employ a unified encoder between the generator and predictor, based on which FR can facilitate a better predictor by access to valuable information blocked by the generator in the traditional two-phase model and thus bring a better generator. Empirically, we show that FR improves the F1 score by up to 10.3% as compared to state-of-the-art methods.

**Few-shot Task-agnostic Neural Architecture Search for Distilling Large Language Models**

Dongkuan (DK) Xu · Subhabrata Mukherjee · Xiaodong Liu · Debadeepta Dey · Wenhui Wang · Xiang Zhang · Ahmed Awadallah · Jianfeng Gao

Traditional knowledge distillation (KD) methods manually design student architectures to compress large models given pre-specified computational cost. This requires several trials to find viable students, and repeating the process with change in computational budget. We use Neural Architecture Search (NAS) to automatically distill several compressed students with variable cost from a large model. Existing NAS methods train a single SuperLM consisting of millions of subnetworks with weight-sharing, resulting in interference between subnetworks of different sizes. Additionally, many of these works are task-specific requiring task labels for SuperLM training. Our framework AutoDistil addresses above challenges with the following steps: (a) Incorporates inductive bias and heuristics to partition Transformer search space into K compact sub-spaces (e.g., K=3 can generate typical student sizes of base, small and tiny); (b) Trains one SuperLM for each sub-space using task-agnostic objective (e.g., self-attention distillation) with weight-sharing of students; (c) Lightweight search for the optimal student without re-training. Task-agnostic training and search allow students to be reused for fine-tuning on any downstream task. Experiments on GLUE benchmark demonstrate AutoDistil to outperform state-of-the-art KD and NAS methods with upto 3x reduction in computational cost and negligible loss in task performance. Code and model checkpoints are available at https://github.com/microsoft/autodistil.

**Unsupervised Adaptation from Repeated Traversals for Autonomous Driving**

Yurong You · Cheng Perng Phoo · Katie Luo · Travis Zhang · Wei-Lun Chao · Bharath Hariharan · Mark Campbell · Kilian Weinberger

For a self-driving car to operate reliably, its perceptual system must generalize to the end-user's environment --- ideally without additional annotation efforts. One potential solution is to leverage unlabeled data (e.g., unlabeled LiDAR point clouds) collected from the end-users' environments (i.e. target domain) to adapt the system to the difference between training and testing environments. While extensive research has been done on such an unsupervised domain adaptation problem, one fundamental problem lingers: there is no reliable signal in the target domain to supervise the adaptation process. To overcome this issue we observe that it is easy to collect unsupervised data from multiple traversals of repeated routes. While different from conventional unsupervised domain adaptation, this assumption is extremely realistic since many drivers share the same roads. We show that this simple additional assumption is sufficient to obtain a potent signal that allows us to perform iterative self-training of 3D object detectors on the target domain. Concretely, we generate pseudo-labels with the out-of-domain detector but reduce false positives by removing detections of supposedly mobile objects that are persistent across traversals. Further, we reduce false negatives by encouraging predictions in regions that are not persistent. We experiment with our approach on two large-scale driving datasets and show remarkable improvement in 3D object detection of cars, pedestrians, and cyclists, bringing us a step closer to generalizable autonomous driving.

**Generating multivariate time series with COmmon Source CoordInated GAN (COSCI-GAN)**

Ali Seyfi · Jean-Francois Rajotte · Raymond Ng

Generating multivariate time series is a promising approach for sharing sensitive data in many medical, financial, and IoT applications. A common type of multivariate time series originates from a single source such as the biometric measurements from a medical patient. This leads to complex dynamical patterns between individual time series that are hard to learn by typical generation models such as GANs. There is valuable information in those patterns that machine learning models can use to better classify, predict or perform other downstream tasks. We propose a novel framework that takes time series’ common origin into account and favors channel/feature relationships preservation. The two key points of our method are: 1) the individual time series are generated from a common point in latent space and 2) a central discriminator favors the preservation of inter-channel/feature dynamics. We demonstrate empirically that our method helps preserve channel/feature correlations and that our synthetic data performs very well in downstream tasks with medical and financial data.

**Unsupervised Learning of Equivariant Structure from Sequences**

Takeru Miyato · Masanori Koyama · Kenji Fukumizu

In this study, we present \textit{meta-sequential prediction} (MSP), an unsupervised framework to learn the symmetry from the time sequence of length at least three. Our method leverages the stationary property~(e.g. constant velocity, constant acceleration) of the time sequence to learn the underlying equivariant structure of the dataset by simply training the encoder-decoder model to be able to predict the future observations. We will demonstrate that, with our framework, the hidden disentangled structure of the dataset naturally emerges as a by-product by applying \textit{simultaneous block-diagonalization} to the transition operators in the latent space, the procedure which is commonly used in representation theory to decompose the feature-space based on the type of response to group actions.We will showcase our method from both empirical and theoretical perspectives.Our result suggests that finding a simple structured relation and learning a model with extrapolation capability are two sides of the same coin. The code is available at https://github.com/takerum/meta*sequential*prediction.

**An Analytical Theory of Curriculum Learning in Teacher-Student Networks**

Luca Saglietti · Stefano Mannelli · Andrew Saxe

```
In animals and humans, curriculum learning---presenting data in a curated order---is critical to rapid learning and effective pedagogy. A long history of experiments has demonstrated the impact of curricula in a variety of animals but, despite its ubiquitous presence, a theoretical understanding of the phenomenon is still lacking. Surprisingly, in contrast to animal learning, curricula strategies are not widely used in machine learning and recent simulation studies reach the conclusion that curricula are moderately effective or ineffective in most cases. This stark difference in the importance of curriculum raises a fundamental theoretical question: when and why does curriculum learning help? In this work, we analyse a prototypical neural network model of curriculum learning in the high-dimensional limit, employing statistical physics methods. We study a task in which a sparse set of informative features are embedded amidst a large set of noisy features. We analytically derive average learning trajectories for simple neural networks on this task, which establish a clear speed benefit for curriculum learning in the online setting. However, when training experiences can be stored and replayed (for instance, during sleep), the advantage of curriculum in standard neural networks disappears, in line with observations from the deep learning literature. Inspired by synaptic consolidation techniques developed to combat catastrophic forgetting, we investigate whether consolidating synapses at curriculum change points can boost the benefits of curricula. We derive generalisation performance as a function of consolidation strength (implemented as a Gaussian prior connecting learning phases), and show that this consolidation mechanism can yield a large improvement in test performance. Our reduced analytical descriptions help reconcile apparently conflicting empirical results, trace regimes where curriculum learning yields the largest gains, and provide experimentally-accessible predictions for the impact of task parameters on curriculum benefits. More broadly, our results suggest that fully exploiting a curriculum may require explicit consolidation at curriculum boundaries.
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**Lifelong Neural Predictive Coding: Learning Cumulatively Online without Forgetting**

Alex Ororbia · Ankur Mali · C Lee Giles · Daniel Kifer

In lifelong learning systems based on artificial neural networks, one of the biggest obstacles is the inability to retain old knowledge as new information is encountered. This phenomenon is known as catastrophic forgetting. In this paper, we propose a new kind of connectionist architecture, the Sequential Neural Coding Network, that is robust to forgetting when learning from streams of data points and, unlike networks of today, does not learn via the popular back-propagation of errors. Grounded in the neurocognitive theory of predictive coding, our model adapts its synapses in a biologically-plausible fashion while another neural system learns to direct and control this cortex-like structure, mimicking some of the task-executive control functionality of the basal ganglia. In our experiments, we demonstrate that our self-organizing system experiences significantly less forgetting compared to standard neural models, outperforming a swath of previously proposed methods, including rehearsal/data buffer-based methods, on both standard (SplitMNIST, Split Fashion MNIST, etc.) and custom benchmarks even though it is trained in a stream-like fashion. Our work offers evidence that emulating mechanisms in real neuronal systems, e.g., local learning, lateral competition, can yield new directions and possibilities for tackling the grand challenge of lifelong machine learning.

**MAgNet: Mesh Agnostic Neural PDE Solver**

Oussama Boussif · Yoshua Bengio · Loubna Benabbou · Dan Assouline

The computational complexity of classical numerical methods for solving Partial Differential Equations (PDE) scales significantly as the resolution increases. As an important example, climate predictions require fine spatio-temporal resolutions to resolve all turbulent scales in the fluid simulations. This makes the task of accurately resolving these scales computationally out of reach even with modern supercomputers. As a result, current numerical modelers solve PDEs on grids that are too coarse (3km to 200km on each side), which hinders the accuracy and usefulness of the predictions. In this paper, we leverage the recent advances in Implicit Neural Representations (INR) to design a novel architecture that predicts the spatially continuous solution of a PDE given a spatial position query. By augmenting coordinate-based architectures with Graph Neural Networks (GNN), we enable zero-shot generalization to new non-uniform meshes and long-term predictions up to 250 frames ahead that are physically consistent. Our Mesh Agnostic Neural PDE Solver (MAgNet) is able to make accurate predictions across a variety of PDE simulation datasets and compares favorably with existing baselines. Moreover, our model generalizes well to different meshes and resolutions up to four times those trained on.

In this paper, we propose a variational model, iterative Structural Inference of Directed Graphs (iSIDG), to infer the existence of directed interactions from observational agents’ features over a time period in a dynamical system. First, the iterative process in our model feeds the learned interactions back to encourage our model to eliminate indirect interactions and to emphasize directional representation during learning. Second, we show that extra regularization terms in the objective function for smoothness, connectiveness, and sparsity prompt our model to infer a more realistic structure and to further eliminate indirect interactions. We evaluate iSIDG on various datasets including biological networks, simulated fMRI data, and physical simulations to demonstrate that our model is able to precisely infer the existence of interactions, and is significantly superior to baseline models.

**Generalizing Goal-Conditioned Reinforcement Learning with Variational Causal Reasoning**

Wenhao Ding · Haohong Lin · Bo Li · DING ZHAO

As a pivotal component to attaining generalizable solutions in human intelligence, reasoning provides great potential for reinforcement learning (RL) agents' generalization towards varied goals by summarizing part-to-whole arguments and discovering cause-and-effect relations. However, how to discover and represent causalities remains a huge gap that hinders the development of causal RL. In this paper, we augment Goal-Conditioned RL (GCRL) with Causal Graph (CG), a structure built upon the relation between objects and events. We novelly formulate the GCRL problem into variational likelihood maximization with CG as latent variables. To optimize the derived objective, we propose a framework with theoretical performance guarantees that alternates between two steps: using interventional data to estimate the posterior of CG; using CG to learn generalizable models and interpretable policies. Due to the lack of public benchmarks that verify generalization capability under reasoning, we design nine tasks and then empirically show the effectiveness of the proposed method against five baselines on these tasks. Further theoretical analysis shows that our performance improvement is attributed to the virtuous cycle of causal discovery, transition modeling, and policy training, which aligns with the experimental evidence in extensive ablation studies.

**A Unifying Framework of Off-Policy General Value Function Evaluation**

Tengyu Xu · Zhuoran Yang · Zhaoran Wang · Yingbin Liang

General Value Function (GVF) is a powerful tool to represent both the {\em predictive} and {\em retrospective} knowledge in reinforcement learning (RL). In practice, often multiple interrelated GVFs need to be evaluated jointly with pre-collected off-policy samples. In the literature, the gradient temporal difference (GTD) learning method has been adopted to evaluate GVFs in the off-policy setting, but such an approach may suffer from a large estimation error even if the function approximation class is sufficiently expressive. Moreover, none of the previous work have formally established the convergence guarantee to the ground truth GVFs under the function approximation settings. In this paper, we address both issues through the lens of a class of GVFs with causal filtering, which cover a wide range of RL applications such as reward variance, value gradient, cost in anomaly detection, stationary distribution gradient, etc. We propose a new algorithm called GenTD for off-policy GVFs evaluation and show that GenTD learns multiple interrelated multi-dimensional GVFs as efficiently as a single canonical scalar value function. We further show that unlike GTD, the learned GVFs by GenTD are guaranteed to converge to the ground truth GVFs as long as the function approximation power is sufficiently large. To our best knowledge, GenTD is the first off-policy GVF evaluation algorithm that has global optimality guarantee.

**Langevin Autoencoders for Learning Deep Latent Variable Models**

Shohei Taniguchi · Yusuke Iwasawa · Wataru Kumagai · Yutaka Matsuo

Markov chain Monte Carlo (MCMC), such as Langevin dynamics, is valid for approximating intractable distributions. However, its usage is limited in the context of deep latent variable models owing to costly datapoint-wise sampling iterations and slow convergence. This paper proposes the amortized Langevin dynamics (ALD), wherein datapoint-wise MCMC iterations are entirely replaced with updates of an encoder that maps observations into latent variables. This amortization enables efficient posterior sampling without datapoint-wise iterations. Despite its efficiency, we prove that ALD is valid as an MCMC algorithm, whose Markov chain has the target posterior as a stationary distribution under mild assumptions. Based on the ALD, we also present a new deep latent variable model named the Langevin autoencoder (LAE). Interestingly, the LAE can be implemented by slightly modifying the traditional autoencoder. Using multiple synthetic datasets, we first validate that ALD can properly obtain samples from target posteriors. We also evaluate the LAE on the image generation task, and show that our LAE can outperform existing methods based on variational inference, such as the variational autoencoder, and other MCMC-based methods in terms of the test likelihood.

**SketchBoost: Fast Gradient Boosted Decision Tree for Multioutput Problems**

Leonid Iosipoi · Anton Vakhrushev

Gradient Boosted Decision Tree (GBDT) is a widely-used machine learning algorithm that has been shown to achieve state-of-the-art results on many standard data science problems. We are interested in its application to multioutput problems when the output is highly multidimensional. Although there are highly effective GBDT implementations, their scalability to such problems is still unsatisfactory. In this paper, we propose novel methods aiming to accelerate the training process of GBDT in the multioutput scenario. The idea behind these methods lies in the approximate computation of a scoring function used to find the best split of decision trees. These methods are implemented in SketchBoost, which itself is integrated into our easily customizable Python-based GPU implementation of GBDT called Py-Boost. Our numerical study demonstrates that SketchBoost speeds up the training process of GBDT by up to over 40 times while achieving comparable or even better performance.

**Your Transformer May Not be as Powerful as You Expect**

Shengjie Luo · Shanda Li · Shuxin Zheng · Tie-Yan Liu · Liwei Wang · Di He

Relative Positional Encoding (RPE), which encodes the relative distance between any pair of tokens, is one of the most successful modifications to the original Transformer. As far as we know, theoretical understanding of the RPE-based Transformers is largely unexplored. In this work, we mathematically analyze the power of RPE-based Transformers regarding whether the model is capable of approximating any continuous sequence-to-sequence functions. One may naturally assume the answer is in the affirmative---RPE-based Transformers are universal function approximators. However, we present a negative result by showing there exist continuous sequence-to-sequence functions that RPE-based Transformers cannot approximate no matter how deep and wide the neural network is. One key reason lies in that most RPEs are placed in the softmax attention that always generates a right stochastic matrix. This restricts the network from capturing positional information in the RPEs and limits its capacity. To overcome the problem and make the model more powerful, we first present sufficient conditions for RPE-based Transformers to achieve universal function approximation. With the theoretical guidance, we develop a novel attention module, called Universal RPE-based (URPE) Attention, which satisfies the conditions. Therefore, the corresponding URPE-based Transformers become universal function approximators. Extensive experiments covering typical architectures and tasks demonstrate that our model is parameter-efficient and can achieve superior performance to strong baselines in a wide range of applications. The code will be made publicly available at https://github.com/lsj2408/URPE.

**GRASP: Navigating Retrosynthetic Planning with Goal-driven Policy**

Yemin Yu · Ying Wei · Kun Kuang · Zhengxing Huang · Huaxiu Yao · Fei Wu

Retrosynthetic planning occupies a crucial position in synthetic chemistry and, accordingly, drug discovery, which aims to find synthetic pathways of a target molecule through a sequential decision-making process on a set of feasible reactions. While the majority of recent works focus on the prediction of feasible reactions at each step, there have been limited attempts toward improving the sequential decision-making policy. Existing strategies rely on either the expensive and high-variance value estimation by online rollout, or a settled value estimation neural network pre-trained with simulated pathways of limited diversity and no negative feedback. Besides, how to return multiple candidate pathways that are not only diverse but also desirable for chemists (e.g., affordable building block materials) remains an open challenge. To this end, we propose a Goal-dRiven Actor-critic retroSynthetic Planning (GRASP) framework, where we identify the policy that performs goal-driven retrosynthesis navigation toward a user-demand objective. Our experiments on the benchmark Pistachio dataset and a chemists-designed dataset demonstrate that the framework outperforms state-of-the-art approaches by up to 32.2% on search efficiency and 5.6% on quality. Remarkably, our user studies show that GRASP successfully plans pathways that accomplish the goal prescribed with a designated goal (building block materials).

**High-Order Pooling for Graph Neural Networks with Tensor Decomposition**

Chenqing Hua · Guillaume Rabusseau · Jian Tang

Graph Neural Networks (GNNs) are attracting growing attention due to their effectiveness and flexibility in modeling a variety of graph-structured data. Exiting GNN architectures usually adopt simple pooling operations~(\eg{} sum, average, max) when aggregating messages from a local neighborhood for updating node representation or pooling node representations from the entire graph to compute the graph representation. Though simple and effective, these linear operations do not model high-order non-linear interactions among nodes. We propose the Tensorized Graph Neural Network (tGNN), a highly expressive GNN architecture relying on tensor decomposition to model high-order non-linear node interactions. tGNN leverages the symmetric CP decomposition to efficiently parameterize permutation-invariant multilinear maps for modeling node interactions. Theoretical and empirical analysis on both node and graph classification tasks show the superiority of tGNN over competitive baselines. In particular, tGNN achieves the most solid results on two OGB node classification datasets and one OGB graph classification dataset.

**TreeMoCo: Contrastive Neuron Morphology Representation Learning**

Hanbo Chen · Jiawei Yang · Daniel Iascone · Lijuan Liu · Lei He · Hanchuan Peng · Jianhua Yao

Morphology of neuron trees is a key indicator to delineate neuronal cell-types, analyze brain development process, and evaluate pathological changes in neurological diseases. Traditional analysis mostly relies on heuristic features and visual inspections. A quantitative, informative, and comprehensive representation of neuron morphology is largely absent but desired. To fill this gap, in this work, we adopt a Tree-LSTM network to encode neuron morphology and introduce a self-supervised learning framework named TreeMoCo to learn features without the need for labels. We test TreeMoCo on 2403 high-quality 3D neuron reconstructions of mouse brains from three different public resources. Our results show that TreeMoCo is effective in both classifying major brain cell-types and identifying sub-types. To our best knowledge, TreeMoCo is the very first to explore learning the representation of neuron tree morphology with contrastive learning. It has a great potential to shed new light on quantitative neuron morphology analysis. Code is available at https://github.com/TencentAILabHealthcare/NeuronRepresentation.

**SAVi++: Towards End-to-End Object-Centric Learning from Real-World Videos**

Gamaleldin Elsayed · Aravindh Mahendran · Sjoerd van Steenkiste · Klaus Greff · Michael Mozer · Thomas Kipf

The visual world can be parsimoniously characterized in terms of distinct entities with sparse interactions. Discovering this compositional structure in dynamic visual scenes has proven challenging for end-to-end computer vision approaches unless explicit instance-level supervision is provided. Slot-based models leveraging motion cues have recently shown great promise in learning to represent, segment, and track objects without direct supervision, but they still fail to scale to complex real-world multi-object videos. In an effort to bridge this gap, we take inspiration from human development and hypothesize that information about scene geometry in the form of depth signals can facilitate object-centric learning. We introduce SAVi++, an object-centric video model which is trained to predict depth signals from a slot-based video representation. By further leveraging best practices for model scaling, we are able to train SAVi++ to segment complex dynamic scenes recorded with moving cameras, containing both static and moving objects of diverse appearance on naturalistic backgrounds, without the need for segmentation supervision. Finally, we demonstrate that by using sparse depth signals obtained from LiDAR, SAVi++ is able to learn emergent object segmentation and tracking from videos in the real-world Waymo Open dataset.

In this work, we present the Textless Vision-Language Transformer (TVLT), where homogeneous transformer blocks take raw visual and audio inputs for vision-and-language representation learning with minimal modality-specific design, and do not use text-specific modules such as tokenization or automatic speech recognition (ASR). TVLT is trained by reconstructing masked patches of continuous video frames and audio spectrograms (masked autoencoding) and contrastive modeling to align video and audio. TVLT attains performance comparable to its text-based counterpart on various multimodal tasks, such as visual question answering, image retrieval, video retrieval, and multimodal sentiment analysis, with 28x faster inference speed and only 1/3 of the parameters. Our findings suggest the possibility of learning compact and efficient visual-linguistic representations from low-level visual and audio signals without assuming the prior existence of text. Our code and checkpoints are available at: https://github.com/zinengtang/TVLT

**Molecule Generation by Principal Subgraph Mining and Assembling**

Xiangzhe Kong · Wenbing Huang · Zhixing Tan · Yang Liu

Molecule generation is central to a variety of applications. Current attention has been paid to approaching the generation task as subgraph prediction and assembling. Nevertheless, these methods usually rely on hand-crafted or external subgraph construction, and the subgraph assembling depends solely on local arrangement. In this paper, we define a novel notion, principal subgraph that is closely related to the informative pattern within molecules. Interestingly, our proposed merge-and-update subgraph extraction method can automatically discover frequent principal subgraphs from the dataset, while previous methods are incapable of. Moreover, we develop a two-step subgraph assembling strategy, which first predicts a set of subgraphs in a sequence-wise manner and then assembles all generated subgraphs globally as the final output molecule. Built upon graph variational auto-encoder, our model is demonstrated to be effective in terms of several evaluation metrics and efficiency, compared with state-of-the-art methods on distribution learning and (constrained) property optimization tasks.

**AttCAT: Explaining Transformers via Attentive Class Activation Tokens**

Yao Qiang · Deng Pan · Chengyin Li · Xin Li · Rhongho Jang · Dongxiao Zhu

Transformers have improved the state-of-the-art in various natural language processing and computer vision tasks. However, the success of the Transformer model has not yet been duly explained. Current explanation techniques, which dissect either the self-attention mechanism or gradient-based attribution, do not necessarily provide a faithful explanation of the inner workings of Transformers due to the following reasons: first, attention weights alone without considering the magnitudes of feature values are not adequate to reveal the self-attention mechanism; second, whereas most Transformer explanation techniques utilize self-attention module, the skip-connection module, contributing a significant portion of information flows in Transformers, has not yet been sufficiently exploited in explanation; third, the gradient-based attribution of individual feature does not incorporate interaction among features in explaining the model's output. In order to tackle the above problems, we propose a novel Transformer explanation technique via attentive class activation tokens, aka, AttCAT, leveraging encoded features, their gradients, and their attention weights to generate a faithful and confident explanation for Transformer's output. Extensive experiments are conducted to demonstrate the superior performance of AttCAT, which generalizes well to different Transformer architectures, evaluation metrics, datasets, and tasks, to the baseline methods. Our code is available at: https://github.com/qiangyao1988/AttCAT.

The aim of weakly supervised semantic segmentation (WSSS) is to learn semantic segmentation without using dense annotations. WSSS has been intensively studied for 2D images and 3D point clouds. However, the existing WSSS studies have focused on a single domain, i.e. 2D or 3D, even when multi-domain data is available. In this paper, we propose a novel joint 2D-3D WSSS framework taking advantage of WSSS in different domains, using classification labels only. Via projection, we leverage the 2D class activation map as self-supervision to enhance the 3D semantic perception. Conversely, we exploit the similarity matrix of point cloud features for training the image classifier to achieve more precise 2D segmentation. In both directions, we devise a confidence-based scoring method to reduce the effect of inaccurate self-supervision. With extensive quantitative and qualitative experiments, we verify that the proposed joint WSSS framework effectively transfers the benefit of each domain to the other domain, and the resulting semantic segmentation performance is remarkably improved in both 2D and 3D domains. On the ScanNetV2 benchmark, our framework significantly outperforms the prior WSSS approaches, suggesting a new research direction for WSSS.

**Transcormer: Transformer for Sentence Scoring with Sliding Language Modeling**

Kaitao Song · Yichong Leng · Xu Tan · Yicheng Zou · Tao Qin · Dongsheng Li

Sentence scoring aims at measuring the likelihood score of a sentence and is widely used in many natural language processing scenarios, like reranking, which is to select the best sentence from multiple candidates. Previous works on sentence scoring mainly adopted either causal language modeling (CLM) like GPT or masked language modeling (MLM) like BERT, which have some limitations: 1) CLM only utilizes unidirectional information for the probability estimation of a sentence without considering bidirectional context, which affects the scoring quality; 2) MLM can only estimate the probability of partial tokens at a time and thus requires multiple forward passes to estimate the probability of the whole sentence, which incurs large computation and time cost. In this paper, we propose \textit{Transcormer} -- a Transformer model with a novel \textit{sliding language modeling} (SLM) for sentence scoring. Specifically, our SLM adopts a triple-stream self-attention mechanism to estimate the probability of all tokens in a sentence with bidirectional context and only requires a single forward pass. SLM can avoid the limitations of CLM (only unidirectional context) and MLM (multiple forward passes) and inherit their advantages, and thus achieve high effectiveness and efficiency in scoring. Experimental results on multiple tasks demonstrate that our method achieves better performance than other language modelings.

**Expansion and Shrinkage of Localization for Weakly-Supervised Semantic Segmentation**

Jinlong Li · Zequn Jie · Xu Wang · Xiaolin Wei · Lin Ma

Generating precise class-aware pseudo ground-truths, a.k.a, class activation maps (CAMs), is essential for Weakly-Supervised Semantic Segmentation. The original CAM method usually produces incomplete and inaccurate localization maps. To tackle with this issue, this paper proposes an Expansion and Shrinkage scheme based on the offset learning in the deformable convolution, to sequentially improve the recall and precision of the located object in the two respective stages. In the Expansion stage, an offset learning branch in a deformable convolution layer, referred to as `expansion sampler'', seeks to sample increasingly less discriminative object regions, driven by an inverse supervision signal that maximizes image-level classification loss. The located more complete object region in the Expansion stage is then gradually narrowed down to the final object region during the Shrinkage stage. In the Shrinkage stage, the offset learning branch of another deformable convolution layer referred to as the`

shrinkage sampler'', is introduced to exclude the false positive background regions attended in the Expansion stage to improve the precision of the localization maps. We conduct various experiments on PASCAL VOC 2012 and MS COCO 2014 to well demonstrate the superiority of our method over other state-of-the-art methods for Weakly-Supervised Semantic Segmentation. The code is available at https://github.com/TyroneLi/ESOL_WSSS.

**Rethinking and Scaling Up Graph Contrastive Learning: An Extremely Efficient Approach with Group Discrimination**

YIZHEN ZHENG · Shirui Pan · Vincent CS Lee · Yu Zheng · Philip S Yu

Graph contrastive learning (GCL) alleviates the heavy reliance on label information for graph representation learning (GRL) via self-supervised learning schemes. The core idea is to learn by maximising mutual information for similar instances, which requires similarity computation between two node instances. However, GCL is inefficient in both time and memory consumption. In addition, GCL normally requires a large number of training epochs to be well-trained on large-scale datasets. Inspired by an observation of a technical defect (i.e., inappropriate usage of Sigmoid function) commonly used in two representative GCL works, DGI and MVGRL, we revisit GCL and introduce a new learning paradigm for self-supervised graph representation learning, namely, Group Discrimination (GD), and propose a novel GD-based method called Graph Group Discrimination (GGD). Instead of similarity computation, GGD directly discriminates two groups of node samples with a very simple binary cross-entropy loss. In addition, GGD requires much fewer training epochs to obtain competitive performance compared with GCL methods on large-scale datasets. These two advantages endow GGD with very efficient property. Extensive experiments show that GGD outperforms state-of-the-art self-supervised methods on eight datasets. In particular, GGD can be trained in 0.18 seconds (6.44 seconds including data preprocessing) on ogbn-arxiv, which is orders of magnitude (10,000+) faster than GCL baselines while consuming much less memory. Trained with 9 hours on ogbn-papers100M with billion edges, GGD outperforms its GCL counterparts in both accuracy and efficiency.

**Generalized Delayed Feedback Model with Post-Click Information in Recommender Systems**

Jiaqi Yang · De-Chuan Zhan

Predicting conversion rate (e.g., the probability that a user will purchase an item) is a fundamental problem in machine learning based recommender systems. However, accurate conversion labels are revealed after a long delay, which harms the timeliness of recommender systems. Previous literature concentrates on utilizing early conversions to mitigate such a delayed feedback problem. In this paper, we show that post-click user behaviors are also informative to conversion rate prediction and can be used to improve timeliness. We propose a generalized delayed feedback model (GDFM) that unifies both post-click behaviors and early conversions as stochastic post-click information, which could be utilized to train GDFM in a streaming manner efficiently. Based on GDFM, we further establish a novel perspective that the performance gap introduced by delayed feedback can be attributed to a temporal gap and a sampling gap. Inspired by our analysis, we propose to measure the quality of post-click information with a combination of temporal distance and sample complexity. The training objective is re-weighted accordingly to highlight informative and timely signals. We validate our analysis on public datasets, and experimental performance confirms the effectiveness of our method.

**Phase Transition from Clean Training to Adversarial Training**

Yue Xing · Qifan Song · Guang Cheng

Adversarial training is one important algorithm to achieve robust machine learning models. However, numerous empirical results show a great performance degradation from clean training to adversarial training (e.g., 90+\% vs 67\% testing accuracy on CIFAR-10 dataset), which does not match the theoretical guarantee delivered by the existing studies. Such a gap inspires us to explore the existence of an (asymptotic) phase transition phenomenon with respect to the attack strength: adversarial training is as well behaved as clean training in the small-attack regime, but there is a sharp transition from clean training to adversarial training in the large-attack regime. We validate this conjecture in linear regression models, and conduct comprehensive experiments in deep neural networks.

**On the Robustness of Deep Clustering Models: Adversarial Attacks and Defenses**

Anshuman Chhabra · Ashwin Sekhari · Prasant Mohapatra

Clustering models constitute a class of unsupervised machine learning methods which are used in a number of application pipelines, and play a vital role in modern data science. With recent advancements in deep learning-- deep clustering models have emerged as the current state-of-the-art over traditional clustering approaches, especially for high-dimensional image datasets. While traditional clustering approaches have been analyzed from a robustness perspective, no prior work has investigated adversarial attacks and robustness for deep clustering models in a principled manner. To bridge this gap, we propose a blackbox attack using Generative Adversarial Networks (GANs) where the adversary does not know which deep clustering model is being used, but can query it for outputs. We analyze our attack against multiple state-of-the-art deep clustering models and real-world datasets, and find that it is highly successful. We then employ some natural unsupervised defense approaches, but find that these are unable to mitigate our attack. Finally, we attack Face++, a production-level face clustering API service, and find that we can significantly reduce its performance as well. Through this work, we thus aim to motivate the need for truly robust deep clustering models.

**LIFT: Language-Interfaced Fine-Tuning for Non-language Machine Learning Tasks**

Tuan Dinh · Yuchen Zeng · Ruisu Zhang · Ziqian Lin · Michael Gira · Shashank Rajput · Jy-yong Sohn · Dimitris Papailiopoulos · Kangwook Lee

Fine-tuning pretrained language models (LMs) without making any architectural changes has become a norm for learning various language downstream tasks. However, for non-language downstream tasks, a common practice is to employ task-specific designs for input, output layers, and loss functions. For instance, it is possible to fine-tune an LM into an MNIST classifier by replacing the word embedding layer with an image patch embedding layer, the word token output layer with a 10-way output layer, and the word prediction loss with a 10-way classification loss, respectively. A natural question arises: Can LM fine-tuning solve non-language downstream tasks without changing the model architecture or loss function? To answer this, we propose Language-Interfaced Fine-Tuning (LIFT) and study its efficacy and limitations by conducting an extensive empirical study on a suite of non-language classification and regression tasks. LIFT does not make any changes to the model architecture or loss function, and it solely relies on the natural language interface, enabling "no-code machine learning with LMs." We find that LIFT performs comparably well across a wide range of low-dimensional classification and regression tasks, matching the performances of the best baselines in many cases, especially for the classification tasks. We also report experimental results on the fundamental properties of LIFT, including inductive bias, robustness, and sample complexity. We also analyze the effect of pretraining on LIFT and a few properties/techniques specific to LIFT, e.g., context-aware learning via appropriate prompting, calibrated predictions, data generation, and two-stage fine-tuning. Our code is available at https://github.com/UW-Madison-Lee-Lab/LanguageInterfacedFineTuning.

**Improving 3D-aware Image Synthesis with A Geometry-aware Discriminator**

Zifan Shi · Yinghao Xu · Yujun Shen · Deli Zhao · Qifeng Chen · Dit-Yan Yeung

3D-aware image synthesis aims at learning a generative model that can render photo-realistic 2D images while capturing decent underlying 3D shapes. A popular solution is to adopt the generative adversarial network (GAN) and replace the generator with a 3D renderer, where volume rendering with neural radiance field (NeRF) is commonly used. Despite the advancement of synthesis quality, existing methods fail to obtain moderate 3D shapes. We argue that, considering the two-player game in the formulation of GANs, only making the generator 3D-aware is not enough. In other words, displacing the generative mechanism only offers the capability, but not the guarantee, of producing 3D-aware images, because the supervision of the generator primarily comes from the discriminator. To address this issue, we propose GeoD through learning a geometry-aware discriminator to improve 3D-aware GANs. Concretely, besides differentiating real and fake samples from the 2D image space, the discriminator is additionally asked to derive the geometry information from the inputs, which is then applied as the guidance of the generator. Such a simple yet effective design facilitates learning substantially more accurate 3D shapes. Extensive experiments on various generator architectures and training datasets verify the superiority of GeoD over state-of-the-art alternatives. Moreover, our approach is registered as a general framework such that a more capable discriminator (i.e., with a third task of novel view synthesis beyond domain classification and geometry extraction) can further assist the generator with a better multi-view consistency. Project page can be found at https://vivianszf.github.io/geod.

**Watermarking for Out-of-distribution Detection**

Qizhou Wang · Feng Liu · Yonggang Zhang · Jing Zhang · Chen Gong · Tongliang Liu · Bo Han

Out-of-distribution (OOD) detection aims to identify OOD data based on representations extracted from well-trained deep models. However, existing methods largely ignore the reprogramming property of deep models and thus may not fully unleash their intrinsic strength: without modifying parameters of a well-trained deep model, we can reprogram this model for a new purpose via data-level manipulation (e.g., adding a specific feature perturbation). This property motivates us to reprogram a classification model to excel at OOD detection (a new task), and thus we propose a general methodology named watermarking in this paper. Specifically, we learn a unified pattern that is superimposed onto features of original data, and the model's detection capability is largely boosted after watermarking. Extensive experiments verify the effectiveness of watermarking, demonstrating the significance of the reprogramming property of deep models in OOD detection.

**Neural Temporal Walks: Motif-Aware Representation Learning on Continuous-Time Dynamic Graphs**

Ming Jin · Yuan-Fang Li · Shirui Pan

Continuous-time dynamic graphs naturally abstract many real-world systems, such as social and transactional networks. While the research on continuous-time dynamic graph representation learning has made significant advances recently, neither graph topological properties nor temporal dependencies have been well-considered and explicitly modeled in capturing dynamic patterns. In this paper, we introduce a new approach, Neural Temporal Walks (NeurTWs), for representation learning on continuous-time dynamic graphs. By considering not only time constraints but also structural and tree traversal properties, our method conducts spatiotemporal-biased random walks to retrieve a set of representative motifs, enabling temporal nodes to be characterized effectively. With a component based on neural ordinary differential equations, the extracted motifs allow for irregularly-sampled temporal nodes to be embedded explicitly over multiple different interaction time intervals, enabling the effective capture of the underlying spatiotemporal dynamics. To enrich supervision signals, we further design a harder contrastive pretext task for model optimization. Our method demonstrates overwhelming superiority under both transductive and inductive settings on six real-world datasets.

**InsNet: An Efficient, Flexible, and Performant Insertion-based Text Generation Model**

Sidi Lu · Tao Meng · Nanyun Peng

We propose InsNet, an expressive insertion-based text generator with efficient training and flexible decoding (parallel or sequential). Unlike most existing insertion-based text generation works that require re-encoding of the (decoding) context after each insertion operation and thus are inefficient to train, InsNet only requires one pass of context encoding for the entire insertion sequence during training by using a novel insertion-oriented position encoding to enable computation sharing. Furthermore, InsNet provides a controllable switch between parallel and sequential decoding, making it flexible to handle more parallelizable tasks such as machine translation to support efficient decoding, or less parallelizable tasks such as lexically constrained text generation to guarantee high-quality outputs. Experiments on two unsupervised lexically constrained text generation datasets and three machine translation datasets demonstrate InsNet’s advantages over previous insertion-based methods in terms of training speed, inference efficiency, and generation quality.

**Prune and distill: similar reformatting of image information along rat visual cortex and deep neural networks**

Paolo Muratore · Sina Tafazoli · Eugenio Piasini · Alessandro Laio · Davide Zoccolan

Visual object recognition has been extensively studied in both neuroscience and computer vision. Recently, the most popular class of artificial systems for this task, deep convolutional neural networks (CNNs), has been shown to provide excellent models for its functional analogue in the brain, the ventral stream in visual cortex. This has prompted questions on what, if any, are the common principles underlying the reformatting of visual information as it flows through a CNN or the ventral stream. Here we consider some prominent statistical patterns that are known to exist in the internal representations of either CNNs or the visual cortex and look for them in the other system. We show that intrinsic dimensionality (ID) of object representations along the rat homologue of the ventral stream presents two distinct expansion-contraction phases, as previously shown for CNNs. Conversely, in CNNs, we show that training results in both distillation and active pruning (mirroring the increase in ID) of low- to middle-level image information in single units, as representations gain the ability to support invariant discrimination, in agreement with previous observations in rat visual cortex. Taken together, our findings suggest that CNNs and visual cortex share a similarly tight relationship between dimensionality expansion/reduction of object representations and reformatting of image information.

**Is this the Right Neighborhood? Accurate and Query Efficient Model Agnostic Explanations**

Amit Dhurandhar · Karthikeyan Natesan Ramamurthy · Karthikeyan Shanmugam

There have been multiple works that try to ascertain explanations for decisions of black box models on particular inputs by perturbing the input or by sampling around it, creating a neighborhood and then fitting a sparse (linear) model (e.g. LIME). Many of these methods are unstable and so more recent work tries to find stable or robust alternatives. However, stable solutions may not accurately represent the behavior of the model around the input. Thus, the question we ask in this paper is are we approximating the local boundary around the input accurately? In particular, are we sampling the right neighborhood so that a linear approximation of the black box is faithful to its true behavior around that input given that the black box can be highly non-linear (viz. deep relu network with many linear pieces). It is difficult to know the correct neighborhood width (or radius) as too small a width can lead to a bad condition number of the inverse covariance matrix of function fitting procedures resulting in unstable predictions, while too large a width may lead to accounting for multiple linear pieces and consequently a poor local approximation. We in this paper propose a simple approach that is robust across neighborhood widths in recovering faithful local explanations. In addition to a naive implementation of our approach which can still be accurate, we propose a novel adaptive neighborhood sampling scheme (ANS) that we formally show can be much more sample and query efficient. We then empirically evaluate our approach on real data where our explanations are significantly more sample and query efficient than the competitors, while also being faithful and stable across different widths.

In academic recruitment settings, including faculty hiring and PhD admissions, committees aim to maximize the overall quality of recruited candidates, but there is uncertainty about whether a candidate would accept an offer if given one. Previous work has considered algorithms that make offers sequentially and are subject to a hard budget constraint. We argue that these modeling choices may be inconsistent with the practice of academic recruitment. Instead, we restrict ourselves to a single batch of offers, and we treat the target number of positions as a soft constraint, so we risk overshooting or undershooting the target. Specifically, our objective is to select a subset of candidates that maximizes the overall expected value associated with candidates who accept, minus an expected penalty for deviating from the target. We first analyze the guarantees provided by natural greedy heuristics, showing their desirable properties despite the simplicity. Depending on the structure of the penalty function, we further develop algorithms that provide fully polynomial-time approximation schemes and constant-factor approximations to this objective. Empirical evaluation of our algorithms corroborates these theoretical results.

**Experimental Design for Linear Functionals in Reproducing Kernel Hilbert Spaces**

Mojmir Mutny · Andreas Krause

Optimal experimental design seeks to determine the most informative allocation of experiments to infer an unknown statistical quantity. In this work, we investigate optimal design of experiments for {\em estimation of linear functionals in reproducing kernel Hilbert spaces (RKHSs)}. This problem has been extensively studied in the linear regression setting under an estimability condition, which allows estimating parameters without bias. We generalize this framework to RKHSs, and allow for the linear functional to be only approximately inferred, i.e., with a fixed bias. This scenario captures many important modern applications such as estimation of gradient maps, integrals and solutions to differential equations. We provide algorithms for constructing bias-aware designs for linear functionals. We derive non-asymptotic confidence sets for fixed and adaptive designs under sub-Gaussian noise, enabling us to certify estimation with bounded error with high probability.

**Physics-Informed Implicit Representations of Equilibrium Network Flows**

Kevin D. Smith · Francesco Seccamonte · Ananthram Swami · Francesco Bullo

Flow networks are ubiquitous in natural and engineered systems, and in order to understand and manage these networks, one must quantify the flow of commodities across their edges. This paper considers the estimation problem of predicting unlabeled edge flows from nodal supply and demand. We propose an implicit neural network layer that incorporates two fundamental physical laws: conservation of mass, and the existence of a constitutive relationship between edge flows and nodal states (e.g., Ohm's law). Computing the edge flows from these two laws is a nonlinear inverse problem, which our layer solves efficiently with a specialized contraction mapping. Using implicit differentiation to compute the solution's gradients, our model is able to learn the constitutive relationship within a semi-supervised framework. We demonstrate that our approach can accurately predict edge flows in several experiments on AC power networks and water distribution systems.

**Modeling Transitivity and Cyclicity in Directed Graphs via Binary Code Box Embeddings**

Dongxu Zhang · Michael Boratko · Cameron Musco · Andrew McCallum

Modeling directed graphs with differentiable representations is a fundamental requirement for performing machine learning on graph-structured data. Geometric embedding models (e.g. hyperbolic, cone, and box embeddings) excel at this task, exhibiting useful inductive biases for directed graphs. However, modeling directed graphs that both contain cycles and some element of transitivity, two properties common in real-world settings, is challenging. Box embeddings, which can be thought of as representing the graph as an intersection over some learned super-graphs, have a natural inductive bias toward modeling transitivity, but (as we prove) cannot model cycles. To this end, we propose binary code box embeddings, where a learned binary code selects a subset of graphs for intersection. We explore several variants, including global binary codes (amounting to a union over intersections) and per-vertex binary codes (allowing greater flexibility) as well as methods of regularization. Theoretical and empirical results show that the proposed models not only preserve a useful inductive bias of transitivity but also have sufficient representational capacity to model arbitrary graphs, including graphs with cycles.

**Collaborative Learning of Discrete Distributions under Heterogeneity and Communication Constraints**

Xinmeng Huang · Donghwan Lee · Edgar Dobriban · Hamed Hassani

In modern machine learning, users often have to collaborate to learn distributions that generate the data. Communication can be a significant bottleneck. Prior work has studied homogeneous users---i.e., whose data follow the same discrete distribution---and has provided optimal communication-efficient methods. However, these methods rely heavily on homogeneity, and are less applicable in the common case when users' discrete distributions are heterogeneous. Here we consider a natural and tractable model of heterogeneity, where users' discrete distributions only vary sparsely, on a small number of entries. We propose a novel two-stage method named SHIFT: First, the users collaborate by communicating with the server to learn a central distribution; relying on methods from robust statistics. Then, the learned central distribution is fine-tuned to estimate the individual distributions of users. We show that our method is minimax optimal in our model of heterogeneity and under communication constraints. Further, we provide experimental results using both synthetic data and $n$-gram frequency estimation in the text domain, which corroborate its efficiency.

Reducing reinforcement learning to supervised learning is a well-studied and effective approach that leverages the benefits of compact function approximation to deal with large-scale Markov decision processes. Independently, the boosting methodology (e.g. AdaBoost) has proven to be indispensable in designing efficient and accurate classification algorithms by combining rough and inaccurate rules-of-thumb.In this paper, we take a further step: we reduce reinforcement learning to a sequence of weak learning problems. Since weak learners perform only marginally better than random guesses, such subroutines constitute a weaker assumption than the availability of an accurate supervised learning oracle. We prove that the sample complexity and running time bounds of the proposed method do not explicitly depend on the number of states.While existing results on boosting operate on convex losses, the value function over policies is non-convex. We show how to use a non-convex variant of the Frank-Wolfe method for boosting, that additionally improves upon the known sample complexity and running time bounds even for reductions to supervised learning.

**Active Learning with Neural Networks: Insights from Nonparametric Statistics**

Yinglun Zhu · Robert Nowak

Deep neural networks have great representation power, but typically require large numbers of training examples. This motivates deep active learning methods that can significantly reduce the amount of labeled training data. Empirical successes of deep active learning have been recently reported in the literature, however, rigorous label complexity guarantees of deep active learning have remained elusive. This constitutes a significant gap between theory and practice. This paper tackles this gap by providing the first near-optimal label complexity guarantees for deep active learning. The key insight is to study deep active learning from the nonparametric classification perspective. Under standard low noise conditions, we show that active learning with neural networks can provably achieve the minimax label complexity, up to disagreement coefficient and other logarithmic terms. When equipped with an abstention option, we further develop an efficient deep active learning algorithm that achieves $\mathsf{polylog}(\frac{1}{\varepsilon})$ label complexity, without any low noise assumptions. We also provide extensions of our results beyond the commonly studied Sobolev/H\"older spaces and develop label complexity guarantees for learning in Radon $\mathsf{BV}^2$ spaces, which have recently been proposed as natural function spaces associated with neural networks.

**Optimal Scaling for Locally Balanced Proposals in Discrete Spaces**

Haoran Sun · Hanjun Dai · Dale Schuurmans

Optimal scaling has been well studied for Metropolis-Hastings (M-H) algorithms in continuous spaces, but a similar understanding has been lacking in discrete spaces.Recently, a family of locally balanced proposals (LBP) for discrete spaces has been proved to be asymptotically optimal, but the question of optimal scaling has remained open.In this paper, we establish, for the first time, that the efficiency of M-H in discrete spaces can also be characterized by an asymptotic acceptance rate that is independent of the target distribution. Moreover, we verify, both theoretically and empirically, that the optimal acceptance rates for LBP and random walk Metropolis (RWM) are $0.574$ and $0.234$ respectively. These results also help establish that LBP is asymptotically $O(N^\frac{2}{3})$ more efficient than RWM with respect to model dimension $N$. Knowledge of the optimal acceptance rate allows one to automatically tune the neighborhood size of a proposal distribution in a discrete space, directly analogous to step-size control in continuous spaces.We demonstrate empirically that such adaptive M-H sampling can robustly improve sampling in a variety of target distributions in discrete spaces, including training deep energy based models.

**Non-Stationary Bandits under Recharging Payoffs: Improved Planning with Sublinear Regret**

Orestis Papadigenopoulos · Constantine Caramanis · Sanjay Shakkottai

The stochastic multi-armed bandit setting has been recently studied in the non-stationary regime, where the mean payoff of each action is a non-decreasing function of the number of rounds passed since it was last played. This model captures natural behavioral aspects of the users which crucially determine the performance of recommendation platforms, ad placement systems, and more. Even assuming prior knowledge of the mean payoff functions, computing an optimal planning in the above model is NP-hard, while the state-of-the-art is a $1/4$-approximation algorithm for the case where at most one arm can be played per round. We first focus on the setting where the mean payoff functions are known. In this setting, we significantly improve the best-known guarantees for the planning problem by developing a polynomial-time $(1-{1}/{e})$-approximation algorithm (asymptotically and in expectation), based on a novel combination of randomized LP rounding and a time-correlated (interleaved) scheduling method. Furthermore, our algorithm achieves improved guarantees -- compared to prior work -- for the case where more than one arms can be played at each round. Moving to the bandit setting, when the mean payoff functions are initially unknown, we show how our algorithm can be transformed into a bandit algorithm with sublinear regret.

**Effective Dimension in Bandit Problems under Censorship**

Gauthier Guinet · Saurabh Amin · Patrick Jaillet

In this paper, we study both multi-armed and contextual bandit problems in censored environments. Our goal is to estimate the performance loss due to censorship in the context of classical algorithms designed for uncensored environments. Our main contributions include the introduction of a broad class of censorship models and their analysis in terms of the effective dimension of the problem -- a natural measure of its underlying statistical complexity and main driver of the regret bound. In particular, the effective dimension allows us to maintain the structure of the original problem at first order, while embedding it in a bigger space, and thus naturally leads to results analogous to uncensored settings. Our analysis involves a continuous generalization of the Elliptical Potential Inequality, which we believe is of independent interest. We also discover an interesting property of decision-making under censorship: a transient phase during which initial misspecification of censorship is self-corrected at an extra cost; followed by a stationary phase that reflects the inherent slowdown of learning governed by the effective dimension. Our results are useful for applications of sequential decision-making models where the feedback received depends on strategic uncertainty (e.g., agents’ willingness to follow a recommendation) and/or random uncertainty (e.g., loss or delay in arrival of information).

**Partial Identification of Treatment Effects with Implicit Generative Models**

Vahid Balazadeh Meresht · Vasilis Syrgkanis · Rahul Krishnan

We consider the problem of partial identification, the estimation of bounds on the treatment effects from observational data. Although studied using discrete treatment variables or in specific causal graphs (e.g., instrumental variables), partial identification has been recently explored using tools from deep generative modeling. We propose a new method for partial identification of average treatment effects (ATEs) in general causal graphs using implicit generative models comprising continuous and discrete random variables. Since ATE with continuous treatment is generally non-regular, we leverage the partial derivatives of response functions to define a regular approximation of ATE, a quantity we call uniform average treatment derivative (UATD). We prove that our algorithm converges to tight bounds on ATE in linear structural causal models (SCMs). For nonlinear SCMs, we empirically show that using UATD leads to tighter and more stable bounds than methods that directly optimize the ATE.

**A Universal Error Measure for Input Predictions Applied to Online Graph Problems**

Giulia Bernardini · Alexander Lindermayr · Alberto Marchetti-Spaccamela · Nicole Megow · Leen Stougie · Michelle Sweering

We introduce a novel measure for quantifying the error in input predictions. The error is based on a minimum-cost hyperedge cover in a suitably defined hypergraph and provides a general template which we apply to online graph problems. The measure captures errors due to absent predicted requests as well as unpredicted actual requests; hence, predicted and actual inputs can be of arbitrary size. We achieve refined performance guarantees for previously studied network design problems in the online-list model, such as Steiner tree and facility location. Further, we initiate the study of learning-augmented algorithms for online routing problems, such as the online traveling salesperson problem and the online dial-a-ride problem, where (transportation) requests arrive over time (online-time model). We provide a general algorithmic framework and we give error-dependent performance bounds that improve upon known worst-case barriers, when given accurate predictions, at the cost of slightly increased worst-case bounds when given predictions of arbitrary quality.

**Minimax Regret for Cascading Bandits**

Daniel Vial · Sujay Sanghavi · Sanjay Shakkottai · R. Srikant

Cascading bandits is a natural and popular model that frames the task of learning to rank from Bernoulli click feedback in a bandit setting. For the case of unstructured rewards, we prove matching upper and lower bounds for the problem-independent (i.e., gap-free) regret, both of which strictly improve the best known. A key observation is that the hard instances of this problem are those with small mean rewards, i.e., the small click-through rates that are most relevant in practice. Based on this, and the fact that small mean implies small variance for Bernoullis, our key technical result shows that variance-aware confidence sets derived from the Bernstein and Chernoff bounds lead to optimal algorithms (up to log terms), whereas Hoeffding-based algorithms suffer order-wise suboptimal regret. This sharply contrasts with the standard (non-cascading) bandit setting, where the variance-aware algorithms only improve constants. In light of this and as an additional contribution, we propose a variance-aware algorithm for the structured case of linear rewards and show its regret strictly improves the state-of-the-art.

**Defining and Characterizing Reward Gaming**

Joar Skalse · Nikolaus Howe · Dmitrii Krasheninnikov · David Krueger

We provide the first formal definition of \textbf{reward hacking}, a phenomenon where optimizing an imperfect proxy reward function, $\mathcal{\tilde{R}}$, leads to poor performance according to the true reward function, $\mathcal{R}$. We say that a proxy is \textbf{unhackable} if increasing the expected proxy return can never decrease the expected true return.Intuitively, it might be possible to create an unhackable proxy by leaving some terms out of the reward function (making it ``narrower'') or overlooking fine-grained distinctions between roughly equivalent outcomes, but we show this is usually not the case.A key insight is that the linearity of reward (in state-action visit counts) makes unhackability a very strong condition. In particular, for the set of all stochastic policies, two reward functions can only be unhackable if one of them is constant.We thus turn our attention to deterministic policies and finite sets of stochastic policies, where non-trivial unhackable pairs always exist, and establish necessary and sufficient conditions for the existence of simplifications, an important special case of unhackability.Our results reveal a tension between using reward functions to specify narrow tasks and aligning AI systems with human values.

**Beyond Time-Average Convergence: Near-Optimal Uncoupled Online Learning via Clairvoyant Multiplicative Weights Update**

Georgios Piliouras · Ryann Sim · Stratis Skoulakis

In this paper we provide a novel and simple algorithm, Clairvoyant Multiplicative Weights Updates (CMWU), for convergence to \textit{Coarse Correlated Equilibria} (CCE) in general games. CMWU effectively corresponds to the standard MWU algorithm but where all agents, when updating their mixed strategies, use the payoff profiles based on tomorrow's behavior, i.e. the agents are clairvoyant. CMWU achieves constant regret of $\ln(m)/\eta$ in all normal-form games with m actions and fixed step-sizes $\eta$. Although CMWU encodes in its definition a fixed point computation, which in principle could result in dynamics that are neither computationally efficient nor uncoupled, we show that both of these issues can be largely circumvented. Specifically, as long as the step-size $\eta$ is upper bounded by $\frac{1}{(n-1)V}$, where $n$ is the number of agents and $[0,V]$ is the payoff range, then the CMWU updates can be computed linearly fast via a contraction map. This implementation results in an uncoupled online learning dynamic that admits a $O(\log T)$-sparse sub-sequence where each agent experiences at most $O(nV\log m)$ regret. This implies that the CMWU dynamics converge with rate $O(nV \log m \log T / T)$ to a CCE and improves on the current state-of-the-art convergence rate.

We study an algorithmic equivalence technique between non-convex gradient descent and convex mirror descent. We start by looking at a harder problem of regret minimization in online non-convex optimization. We show that under certain geometric and smoothness conditions, online gradient descent applied to non-convex functions is an approximation of online mirror descent applied to convex functions under reparameterization. In continuous time, the gradient flow with this reparameterization was shown to be \emph{exactly} equivalent to continuous-time mirror descent by Amid and Warmuth, but theory for the analogous discrete time algorithms is left as an open problem. We prove an $O(T^{\frac{2}{3}})$ regret bound for non-convex online gradient descent in this setting, answering this open problem. Our analysis is based on a new and simple algorithmic equivalence method.

We study the optimization problem associated with fitting two-layer ReLU neural networks with respect to the squared loss, where labels are generated by a target network. Use is made of the rich symmetry structure to develop a novel set of tools for studying the mechanism by which over-parameterization annihilates spurious minima through. Sharp analytic estimates are obtained for the loss and the Hessian spectrum at different minima, and it is shown that adding neurons can turn symmetric spurious minima into saddles through a local mechanism that does not generate new spurious minima; minima of smaller symmetry require more neurons. Using Cauchy's interlacing theorem, we prove the existence of descent directions in certain subspaces arising from the symmetry structure of the loss function. This analytic approach uses techniques, new to the field, from algebraic geometry, representation theory and symmetry breaking, and confirms rigorously the effectiveness of over-parameterization in making the associated loss landscape accessible to gradient-based methods. For a fixed number of neurons and inputs, the spectral results remain true under symmetry breaking perturbation of the target.

**On global convergence of ResNets: From finite to infinite width using linear parameterization**

Raphaël Barboni · Gabriel Peyré · Francois-Xavier Vialard

Overparameterization is a key factor in the absence of convexity to explain global convergence of gradient descent (GD) for neural networks. Beside the well studied lazy regime, infinite width (mean field) analysis has been developed for shallow networks, using on convex optimization technics. To bridge the gap between the lazy and mean field regimes, we study Residual Networks (ResNets) in which the residual block has linear parameterization while still being nonlinear. Such ResNets admit both infinite depth and width limits, encoding residual blocks in a Reproducing Kernel Hilbert Space (RKHS). In this limit, we prove a local Polyak-Lojasiewicz inequality. Thus, every critical point is a global minimizer and a local convergence result of GD holds, retrieving the lazy regime. In contrast with other mean-field studies, it applies to both parametric and non-parametric cases under an expressivity condition on the residuals. Our analysis leads to a practical and quantified recipe: starting from a universal RKHS, Random Fourier Features are applied to obtain a finite dimensional parameterization satisfying with high-probability our expressivity condition.

**GULP: a prediction-based metric between representations**

Enric Boix-Adsera · Hannah Lawrence · George Stepaniants · Philippe Rigollet

Comparing the representations learned by different neural networks has recently emerged as a key tool to understand various architectures and ultimately optimize them. In this work, we introduce GULP, a family of distance measures between representations that is explicitly motivated by downstream predictive tasks. By construction, GULP provides uniform control over the difference in prediction performance between two representations, with respect to regularized linear prediction tasks. Moreover, it satisfies several desirable structural properties, such as the triangle inequality and invariance under orthogonal transformations, and thus lends itself to data embedding and visualization. We extensively evaluate GULP relative to other methods, and demonstrate that it correctly differentiates between architecture families, converges over the course of training, and captures generalization performance on downstream linear tasks.

**A Combinatorial Perspective on the Optimization of Shallow ReLU Networks**

Michael S Matena · Colin Raffel

The NP-hard problem of optimizing a shallow ReLU network can be characterized as a combinatorial search over each training example’s activation pattern followed by a constrained convex problem given a fixed set of activation patterns. We explore the implications of this combinatorial aspect of ReLU optimization in this work. We show that it can be naturally modeled via a geometric and combinatoric object known as a zonotope with its vertex set isomorphic to the set of feasible activation patterns. This assists in analysis and provides a foundation for further research. We demonstrate its usefulness when we explore the sensitivity of the optimal loss to perturbations of the training data. Later we discuss methods of zonotope vertex selection and its relevance to optimization. Overparameterization assists in training by making a randomly chosen vertex more likely to contain a good solution. We then introduce a novel polynomial-time vertex selection procedure that provably picks a vertex containing the global optimum using only double the minimum number of parameters required to fit the data. We further introduce a local greedy search heuristic over zonotope vertices and demonstrate that it outperforms gradient descent on underparameterized problems.

**Learning sparse features can lead to overfitting in neural networks**

Leonardo Petrini · Francesco Cagnetta · Eric Vanden-Eijnden · Matthieu Wyart

It is widely believed that the success of deep networks lies in their ability to learn a meaningful representation of the features of the data. Yet, understanding when and how this feature learning improves performance remains a challenge: for example, it is beneficial for modern architectures trained to classify images, whereas it is detrimental for fully-connected networks trained for the same task on the same data. Here we propose an explanation for this puzzle, by showing that feature learning can perform worse than lazy training (via random feature kernel or the NTK) as the former can lead to a sparser neural representation. Although sparsity is known to be essential for learning anisotropic data, it is detrimental when the target function is constant or smooth along certain directions of input space. We illustrate this phenomenon in two settings: (i) regression of Gaussian random functions on the $d$-dimensional unit sphere and (ii) classification of benchmark datasets of images. For (i), we compute the scaling of the generalization error with number of training points, and show that methods that do not learn features generalize better, even when the dimension of the input space is large. For (ii), we show empirically that learning features can indeed lead to sparse and thereby less smooth representations of the image predictors. This fact is plausibly responsible for deteriorating the performance, which is known to be correlated with smoothness along diffeomorphisms.

**Conformal Off-Policy Prediction in Contextual Bandits**

Muhammad Faaiz Taufiq · Jean-Francois Ton · Rob Cornish · Yee Whye Teh · Arnaud Doucet

Most off-policy evaluation methods for contextual bandits have focused on the expected outcome of a policy, which is estimated via methods that at best provide only asymptotic guarantees. However, in many applications, the expectation may not be the best measure of performance as it does not capture the variability of the outcome. In addition, particularly in safety-critical settings, stronger guarantees than asymptotic correctness may be required. To address these limitations, we consider a novel application of conformal prediction to contextual bandits. Given data collected under a behavioral policy, we propose \emph{conformal off-policy prediction} (COPP), which can output reliable predictive intervals for the outcome under a new target policy. We provide theoretical finite-sample guarantees without making any additional assumptions beyond the standard contextual bandit setup, and empirically demonstrate the utility of COPP compared with existing methods on synthetic and real-world data.

**Movement Penalized Bayesian Optimization with Application to Wind Energy Systems**

Shyam Sundhar Ramesh · Pier Giuseppe Sessa · Andreas Krause · Ilija Bogunovic

Contextual Bayesian optimization (CBO) is a powerful framework for sequential decision-making given side information, with important applications, e.g., in wind energy systems. In this setting, the learner receives context (e.g., weather conditions) at each round, and has to choose an action (e.g., turbine parameters). Standard algorithms assume no cost for switching their decisions at every round. However, in many practical applications, there is a cost associated with such changes, which should be minimized. We introduce the episodic CBO with movement costs problem and, based on the online learning approach for metrical task systems of Coester and Lee (2019), propose a novel randomized mirror descent algorithm that makes use of Gaussian Process confidence bounds. We compare its performance with the offline optimal sequence for each episode and provide rigorous regret guarantees. We further demonstrate our approach on the important real-world application of altitude optimization for Airborne Wind Energy Systems. In the presence of substantial movement costs, our algorithm consistently outperforms standard CBO algorithms.

**Identifiability and generalizability from multiple experts in Inverse Reinforcement Learning**

Paul Rolland · Luca Viano · Norman Schürhoff · Boris Nikolov · Volkan Cevher

While Reinforcement Learning (RL) aims to train an agent from a reward function in a given environment, Inverse Reinforcement Learning (IRL) seeks to recover the reward function from observing an expert's behavior. It is well known that, in general, various reward functions can lead to the same optimal policy, and hence, IRL is ill-defined. However, \cite{cao2021identifiability} showed that, if we observe two or more experts with different discount factors or acting in different environments, the reward function can under certain conditions be identified up to a constant. This work starts by showing an equivalent identifiability statement from multiple experts in tabular MDPs based on a rank condition, which is easily verifiable and is shown to be also necessary. We then extend our result to various different scenarios, i.e., we characterize reward identifiability in the case where the reward function can be represented as a linear combination of given features, making it more interpretable, or when we have access to approximate transition matrices. Even when the reward is not identifiable, we provide conditions characterizing when data on multiple experts in a given environment allows to generalize and train an optimal agent in a new environment. Our theoretical results on reward identifiability and generalizability are validated in various numerical experiments.

Epistemic uncertainty quantification is a crucial part of drawing credible conclusions from predictive models, whether concerned about the prediction at a given point or any downstream evaluation that uses the model as input. When the predictive model is simple and its evaluation differentiable, this task is solved by the delta method, where we propagate the asymptotically-normal uncertainty in the predictive model through the evaluation to compute standard errors and Wald confidence intervals. However, this becomes difficult when the model and/or evaluation becomes more complex. Remedies include the bootstrap, but it can be computationally infeasible when training the model even once is costly. In this paper, we propose an alternative, the implicit delta method, which works by infinitesimally regularizing the training loss of the predictive model to automatically assess downstream uncertainty. We show that the change in the evaluation due to regularization is consistent for the asymptotic variance of the evaluation estimator, even when the infinitesimal change is approximated by a finite difference. This provides both a reliable quantification of uncertainty in terms of standard errors as well as permits the construction of calibrated confidence intervals. We discuss connections to other approaches to uncertainty quantification, both Bayesian and frequentist, and demonstrate our approach empirically.

**Statistically Meaningful Approximation: a Case Study on Approximating Turing Machines with Transformers**

Colin Wei · Yining Chen · Tengyu Ma

A common lens to theoretically study neural net architectures is to analyze the functions they can approximate. However, the constructions from approximation theory often have unrealistic aspects, for example, reliance on infinite precision to memorize target function values. To address this issue, we propose a formal definition of statistically meaningful approximation which requires the approximating network to exhibit good statistical learnability. We present case studies on statistically meaningful approximation for two classes of functions: boolean circuits and Turing machines. We show that overparameterized feedforward neural nets can statistically meaningfully approximate boolean circuits with sample complexity depending only polynomially on the circuit size, not the size of the approximating network. In addition, we show that transformers can statistically meaningfully approximate Turing machines with computation time bounded by T, requiring sample complexity polynomial in the alphabet size, state space size, and log(T). Our analysis introduces new tools for generalization bounds that provide much tighter sample complexity guarantees than the typical VC-dimension or norm-based bounds, which may be of independent interest.

**Archimedes Meets Privacy: On Privately Estimating Quantiles in High Dimensions Under Minimal Assumptions**

Omri Ben-Eliezer · Dan Mikulincer · Ilias Zadik

The last few years have seen a surge of work on high dimensional statistics under privacy constraints, mostly following two main lines of work: the "worst case" line, which does not make any distributional assumptions on the input data; and the "strong assumptions" line, which assumes that the data is generated from specific families, e.g., subgaussian distributions.In this work we take a middle ground, obtaining new differentially private algorithms with polynomial sample complexity for estimating quantiles in high-dimensions, as well as estimating and sampling points of high Tukey depth, all working under very mild distributional assumptions. From the technical perspective, our work relies upon fundamental robustness results in the convex geometry literature, demonstrating how such results can be used in a private context. Our main object of interest is the (convex) floating body (FB), a notion going back to Archimedes, which is a robust and well studied high-dimensional analogue of the interquantile range of a distribution. We show how one can privately, and with polynomially many samples, (a) output an approximate interior point of the FB -- e.g., "a typical user" in a high-dimensional database -- by leveraging the robustness of the Steiner point of the FB; and at the expense of polynomially many more samples, (b) produce an approximate uniform sample from the FB, by constructing a private noisy projection oracle.

We consider experiments in dynamical systems where interventions on some experimental units impact other units through a limiting constraint (such as a limited supply of products). Despite outsize practical importance, the best estimators for this `Markovian' interference problem are largely heuristic in nature, and their bias is not well understood. We formalize the problem of inference in such experiments as one of policy evaluation. Off-policy estimators, while unbiased, apparently incur a large penalty in variance relative to state-of-the-art heuristics. We introduce an on-policy estimator: the Differences-In-Q's (DQ) estimator. We show that the DQ estimator can in general have exponentially smaller variance than off-policy evaluation. At the same time, its bias is second order in the impact of the intervention. This yields a striking bias-variance tradeoff so that the DQ estimator effectively dominates state-of-the-art alternatives. From a theoretical perspective, we introduce three separate novel techniques that are of independent interest in the theory of Reinforcement Learning (RL). Our empirical evaluation includes a set of experiments on a city-scale ride-hailing simulator.

**Whitening Convergence Rate of Coupling-based Normalizing Flows**

Felix Draxler · Christoph Schnörr · Ullrich Köthe

Coupling-based normalizing flows (e.g. RealNVP) are a popular family of normalizing flow architectures that work surprisingly well in practice. This calls for theoretical understanding. Existing work shows that such flows weakly converge to arbitrary data distributions. However, they make no statement about the stricter convergence criterion used in practice, the maximum likelihood loss. For the first time, we make a quantitative statement about this kind of convergence: We prove that all coupling-based normalizing flows perform whitening of the data distribution (i.e. diagonalize the covariance matrix) and derive corresponding convergence bounds that show a linear convergence rate in the depth of the flow. Numerical experiments demonstrate the implications of our theory and point at open questions.

**When Does Differentially Private Learning Not Suffer in High Dimensions?**

Xuechen Li · Daogao Liu · Tatsunori Hashimoto · Huseyin A. Inan · Janardhan Kulkarni · Yin-Tat Lee · Abhradeep Guha Thakurta

Large pretrained models can be fine-tuned with differential privacy to achieve performance approaching that of non-private models. A common theme in these results is the surprising observation that high-dimensional models can achieve favorable privacy-utility trade-offs. This seemingly contradicts known results on the model-size dependence of differentially private convex learning and raises the following research question: When does the performance of differentially private learning not degrade with increasing model size? We identify that the magnitudes of gradients projected onto subspaces is a key factor that determines performance. To precisely characterize this for private convex learning, we introduce a condition on the objective that we term restricted Lipschitz continuity and derive improved bounds for the excess empirical and population risks that are dimension- independent under additional conditions. We empirically show that in private fine-tuning of large language models, gradients obtained during fine-tuning are mostly controlled by a few principal components. This behavior is similar to conditions under which we obtain dimension-independent bounds in convex settings. Our theoretical and empirical results together provide a possible explanation for the recent success of large-scale private fine-tuning. Code to reproduce our results can be found at https://github.com/lxuechen/private-transformers/tree/main/examples/classification/spectral_analysis.

**DASCO: Dual-Generator Adversarial Support Constrained Offline Reinforcement Learning**

Quan Vuong · Aviral Kumar · Sergey Levine · Yevgen Chebotar

In offline RL, constraining the learned policy to remain close to the data is essential to prevent the policy from outputting out-of-distribution (OOD) actions with erroneously overestimated values. In principle, generative adversarial networks (GAN) can provide an elegant solution to do so, with the discriminator directly providing a probability that quantifies distributional shift. However, in practice, GAN-based offline RL methods have not outperformed alternative approaches, perhaps because the generator is trained to both fool the discriminator and maximize return - two objectives that are often at odds with each other. In this paper, we show that the issue of conflicting objectives can be resolved by training two generators: one that maximizes return, with the other capturing the "remainder" of the data distribution in the offline dataset, such that the mixture of the two is close to the behavior policy. We show that not only does having two generators enable an effective GAN-based offline RL method, but also approximates a support constraint, where the policy does not need to match the entire data distribution, but only the slice of the data that leads to high long term performance. We name our method DASCO, for Dual-Generator Adversarial Support Constrained Offline RL. On benchmark tasks that require learning from sub-optimal data, DASCO significantly outperforms prior methods that enforce distribution constraint.

This work offers a novel theoretical perspective on why, despite numerous attempts, adversarial approaches to generative modeling (e.g., GANs) have not been as successful for certain generation tasks, particularly sequential tasks such as Natural Language Generation, as they have in others, such as Computer Vision. In particular, on sequential data such as text, maximum-likelihood approaches are significantly more utilized than GANs. We show that, while it may seem that maximizing likelihood is inherently different than minimizing distinguishability, this distinction is largely an artifact of the limited representational capacity of the model family, for a wide class of adversarial objectives. We give a theoretical model in which minimizing KL-divergence (i.e., maximizing likelihood) is a more efficient approach to effectively minimizing the same distinguishability criteria that adversarial models seek to optimize. Reductions show that minimizing distinguishability can be seen as simply boosting likelihood for certain families of models including n-gram models and neural networks with a softmax output layer. To achieve a full polynomial-time reduction, a novel next-token distinguishability model is considered. Some preliminary empirical evidence is also provided to substantiate our theoretical analyses.

**Positive-Unlabeled Learning using Random Forests via Recursive Greedy Risk Minimization**

Jonathan Wilton · Abigail Koay · Ryan Ko · Miao Xu · Nan Ye

The need to learn from positive and unlabeled data, or PU learning, arises in many applications and has attracted increasing interest. While random forests are known to perform well on many tasks with positive and negative data, recent PU algorithms are generally based on deep neural networks, and the potential of tree-based PU learning is under-explored. In this paper, we propose new random forest algorithms for PU-learning. Key to our approach is a new interpretation of decision tree algorithms for positive and negative data as \emph{recursive greedy risk minimization algorithms}. We extend this perspective to the PU setting to develop new decision tree learning algorithms that directly minimizes PU-data based estimators for the expected risk. This allows us to develop an efficient PU random forest algorithm, PU extra trees. Our approach features three desirable properties: it is robust to the choice of the loss function in the sense that various loss functions lead to the same decision trees; it requires little hyperparameter tuning as compared to neural network based PU learning; it supports a feature importance that directly measures a feature's contribution to risk minimization. Our algorithms demonstrate strong performance on several datasets. Our code is available at \url{https://github.com/puetpaper/PUExtraTrees}.

The predominant approach in reinforcement learning is to assign credit to actions based on the expected return. However, we show that the return may depend on the policy in a way which could lead to excessive variance in value estimation and slow down learning. Instead, we show that the advantage function can be interpreted as causal effects and shares similar properties with causal representations. Based on this insight, we propose Direct Advantage Estimation (DAE), a novel method that can model the advantage function and estimate it directly from on-policy data while simultaneously minimizing the variance of the return without requiring the (action-)value function. We also relate our method to Temporal Difference methods by showing how value functions can be seamlessly integrated into DAE. The proposed method is easy to implement and can be readily adapted by modern actor-critic methods. We evaluate DAE empirically on three discrete control domains and show that it can outperform generalized advantage estimation (GAE), a strong baseline for advantage estimation, on a majority of the environments when applied to policy optimization.

Recent work has shown that a simple, fast method called Simple Graph Convolution (SGC) (Wu et al., 2019), which eschews deep learning, is competitive with deep methods like graph convolutional networks (GCNs) (Kipf & Welling, 2017) in common graph machine learning benchmarks. The use of graph data in SGC implicitly assumes the common but not universal graph characteristic of homophily, wherein nodes link to nodes which are similar. Here we confirm that SGC is indeed ineffective for heterophilous (i.e., non-homophilous) graphs via experiments on synthetic and real-world datasets. We propose Adaptive Simple Graph Convolution (ASGC), which we show can adapt to both homophilous and heterophilous graph structure. Like SGC, ASGC is not a deep model, and hence is fast, scalable, and interpretable; further, we can prove performance guarantees on natural synthetic data models. Empirically, ASGC is often competitive with recent deep models at node classification on a benchmark of real-world datasets. The SGC paper questioned whether the complexity of graph neural networks is warranted for common graph problems involving homophilous networks; our results similarly suggest that, while deep learning often achieves the highest performance, heterophilous structure alone does not necessitate these more involved methods.

**GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative Games**

Shichang Zhang · Yozen Liu · Neil Shah · Yizhou Sun

Explaining machine learning models is an important and increasingly popular area of research interest. The Shapley value from game theory has been proposed as a prime approach to compute feature importance towards model predictions on images, text, tabular data, and recently graph neural networks (GNNs) on graphs. In this work, we revisit the appropriateness of the Shapley value for GNN explanation, where the task is to identify the most important subgraph and constituent nodes for GNN predictions. We claim that the Shapley value is a non-ideal choice for graph data because it is by definition not structure-aware. We propose a Graph Structure-aware eXplanation (GStarX) method to leverage the critical graph structure information to improve the explanation. Specifically, we define a scoring function based on a new structure-aware value from the cooperative game theory proposed by Hamiache and Navarro (HN). When used to score node importance, the HN value utilizes graph structures to attribute cooperation surplus between neighbor nodes, resembling message passing in GNNs, so that node importance scores reflect not only the node feature importance, but also the node structural roles. We demonstrate that GStarX produces qualitatively more intuitive explanations, and quantitatively improves explanation fidelity over strong baselines on chemical graph property prediction and text graph sentiment classification. Code: https://github.com/ShichangZh/GStarX

**Exploration-Guided Reward Shaping for Reinforcement Learning under Sparse Rewards**

Rati Devidze · Parameswaran Kamalaruban · Adish Singla

We study the problem of reward shaping to accelerate the training process of a reinforcement learning agent. Existing works have considered a number of different reward shaping formulations; however, they either require external domain knowledge or fail in environments with extremely sparse rewards. In this paper, we propose a novel framework, Exploration-Guided Reward Shaping (ExploRS), that operates in a fully self-supervised manner and can accelerate an agent's learning even in sparse-reward environments. The key idea of ExploRS is to learn an intrinsic reward function in combination with exploration-based bonuses to maximize the agent's utility w.r.t. extrinsic rewards. We theoretically showcase the usefulness of our reward shaping framework in a special family of MDPs. Experimental results on several environments with sparse/noisy reward signals demonstrate the effectiveness of ExploRS.

**Relational Proxies: Emergent Relationships as Fine-Grained Discriminators**

ABHRA CHAUDHURI · Massimiliano Mancini · Zeynep Akata · Anjan Dutta

Fine-grained categories that largely share the same set of parts cannot be discriminated based on part information alone, as they mostly differ in the way the local parts relate to the overall global structure of the object. We propose Relational Proxies, a novel approach that leverages the relational information between the global and local views of an object for encoding its semantic label. Starting with a rigorous formalization of the notion of distinguishability between fine-grained categories, we prove the necessary and sufficient conditions that a model must satisfy in order to learn the underlying decision boundaries in the fine-grained setting. We design Relational Proxies based on our theoretical findings and evaluate it on seven challenging fine-grained benchmark datasets and achieve state-of-the-art results on all of them, surpassing the performance of all existing works with a margin exceeding 4% in some cases. We also experimentally validate our theory on fine-grained distinguishability and obtain consistent results across multiple benchmarks. Implementation is available at https://github.com/abhrac/relational-proxies.

**Time-Conditioned Dances with Simplicial Complexes: Zigzag Filtration Curve based Supra-Hodge Convolution Networks for Time-series Forecasting**

Yuzhou Chen · Yulia Gel · H. Vincent Poor

Graph neural networks (GNNs) offer a new powerful alternative for multivariate time series forecasting, demonstrating remarkable success in a variety of spatio-temporal applications, from urban flow monitoring systems to health care informatics to financial analytics. Yet, such GNN models pre-dominantly capture only lower order interactions, that is, pairwise relations among nodes, and also largely ignore intrinsic time-conditioned information on the underlying topology of multivariate time series. To address these limitations, we propose a new time-aware GNN architecture which amplifies the power of the recently emerged simplicial neural networks with a time-conditioned topological knowledge representation in a form of zigzag persistence. That is, our new approach, Zigzag Filtration Curve based Supra-Hodge Convolution Networks (ZFC-SHCN) is built upon the two main components: (i) a new highly computationally efficientzigzag persistence curve which allows us to systematically encode time-conditioned topological information, and (ii) a new temporal multiplex graph representation module for learning higher-order network interactions. We discuss theoretical properties of the proposed time-conditioned topological knowledge representation and extensively validate the new time-aware ZFC-SHCN model in conjunction with time series forecasting on a broad range of synthetic and real-world datasets: traffic flows, COVID-19 biosurveillance, Ethereum blockchain, surface air temperature, wind energy, and vector autoregressions. Our experiments demonstrate that the ZFC-SHCN achieves the state-of-the-art performance with lower requirements on computational costs.

**MCL-GAN: Generative Adversarial Networks with Multiple Specialized Discriminators**

Jinyoung Choi · Bohyung Han

We propose a framework of generative adversarial networks with multiple discriminators, which collaborate to represent a real dataset more effectively. Our approach facilitates learning a generator consistent with the underlying data distribution based on real images and thus mitigates the chronic mode collapse problem. From the inspiration of multiple choice learning, we guide each discriminator to have expertise in a subset of the entire data and allow the generator to find reasonable correspondences between the latent and real data spaces automatically without extra supervision for training examples. Despite the use of multiple discriminators, the backbone networks are shared across the discriminators and the increase in training cost is marginal. We demonstrate the effectiveness of our algorithm using multiple evaluation metrics in the standard datasets for diverse tasks.

**Learning Individualized Treatment Rules with Many Treatments: A Supervised Clustering Approach Using Adaptive Fusion**

Haixu Ma · Donglin Zeng · Yufeng Liu

Learning an optimal Individualized Treatment Rule (ITR) is a very important problem in precision medicine. This paper is concerned with the challenge when the number of treatment arms is large, and some groups of treatments in the large treatment space may work similarly for the patients. Motivated by the recent development of supervised clustering, we propose a novel adaptive fusion based method to cluster the treatments with similar treatment effects together and estimate the optimal ITR simultaneously through a single convex optimization. The problem is formulated as balancing \textit{loss}$+$\textit{penalty} terms with a tuning parameter, which allows the entire solution path of the treatment clustering process to be clearly visualized hierarchically. For computation, we propose an efficient algorithm based on accelerated proximal gradient and further conduct a novel group-lasso based algorithm for variable selection to boost the performance. Moreover, we demonstrate the theoretical guarantee of recovering the underlying true clustering structure of the treatments for our method. Finally, we demonstrate the superior performance of our method via both simulations and a real data application on cancer treatment, which may assist the decision making process for doctors.

**Exploiting the Relationship Between Kendall's Rank Correlation and Cosine Similarity for Attribution Protection**

Fan Wang · Adams Wai Kin Kong

Model attributions are important in deep neural networks as they aid practitioners in understanding the models, but recent studies reveal that attributions can be easily perturbed by adding imperceptible noise to the input. The non-differentiable Kendall's rank correlation is a key performance index for attribution protection. In this paper, we first show that the expected Kendall's rank correlation is positively correlated to cosine similarity and then indicate that the direction of attribution is the key to attribution robustness. Based on these findings, we explore the vector space of attribution to explain the shortcomings of attribution defense methods using $\ell_p$ norm and propose integrated gradient regularizer (IGR), which maximizes the cosine similarity between natural and perturbed attributions. Our analysis further exposes that IGR encourages neurons with the same activation states for natural samples and the corresponding perturbed samples. Our experiments on different models and datasets confirm our analysis on attribution protection and demonstrate a decent improvement in adversarial robustness.

**Back Razor: Memory-Efficient Transfer Learning by Self-Sparsified Backpropagation**

Ziyu Jiang · Xuxi Chen · Xueqin Huang · Xianzhi Du · Denny Zhou · Zhangyang Wang

Transfer learning from the model trained on large datasets to customized downstream tasks has been widely used as the pre-trained model can greatly boost the generalizability. However, the increasing sizes of pre-trained models also lead to a prohibitively large memory footprints for downstream transferring, making them unaffordable for personal devices. Previous work recognizes the bottleneck of the footprint to be the activation, and hence proposes various solutions such as injecting specific lite modules. In this work, we present a novel memory-efficient transfer framework called Back Razor, that can be plug-and-play applied to any pre-trained network without changing its architecture. The key idea of Back Razor is asymmetric sparsifying: pruning the activation stored for back-propagation, while keeping the forward activation dense. It is based on the observation that the stored activation, that dominates the memory footprint, is only needed for backpropagation. Such asymmetric pruning avoids affecting the precision of forward computation, thus making more aggressive pruning possible. Furthermore, we conduct the theoretical analysis for the convergence rate of Back Razor, showing that under mild conditions, our method retains the similar convergence rate as vanilla SGD. Extensive transfer learning experiments on both Convolutional Neural Networks and Vision Transformers with classification, dense prediction, and language modeling tasks show that Back Razor could yield up to 97% sparsity, saving 9.2x memory usage, without losing accuracy. The code is available at: https://github.com/VITA-Group/BackRazor_Neurips22.

**Not All Bits have Equal Value: Heterogeneous Precisions via Trainable Noise**

Pedro Savarese · Xin Yuan · Yanjing Li · Michael Maire

We study the problem of training deep networks while quantizing parameters and activations into low-precision numeric representations, a setting central to reducing energy consumption and inference time of deployed models. We propose a method that learns different precisions, as measured by bits in numeric representations, for different weights in a neural network, yielding a heterogeneous allocation of bits across parameters. Learning precisions occurs alongside learning weight values, using a strategy derived from a novel framework wherein the intractability of optimizing discrete precisions is approximated by training per-parameter noise magnitudes. We broaden this framework to also encompass learning precisions for hidden state activations, simultaneously with weight precisions and values. Our approach exposes the objective of constructing a low-precision inference-efficient model to the entirety of the training process. Experiments show that it finds highly heterogeneous precision assignments for CNNs trained on CIFAR and ImageNet, improving upon previous state-of-the-art quantization methods. Our improvements extend to the challenging scenario of learning reduced-precision GANs.

**Pure Transformers are Powerful Graph Learners**

Jinwoo Kim · Dat Nguyen · Seonwoo Min · Sungjun Cho · Moontae Lee · Honglak Lee · Seunghoon Hong

We show that standard Transformers without graph-specific modifications can lead to promising results in graph learning both in theory and practice. Given a graph, we simply treat all nodes and edges as independent tokens, augment them with token embeddings, and feed them to a Transformer. With an appropriate choice of token embeddings, we prove that this approach is theoretically at least as expressive as an invariant graph network (2-IGN) composed of equivariant linear layers, which is already more expressive than all message-passing Graph Neural Networks (GNN). When trained on a large-scale graph dataset (PCQM4Mv2), our method coined Tokenized Graph Transformer (TokenGT) achieves significantly better results compared to GNN baselines and competitive results compared to Transformer variants with sophisticated graph-specific inductive bias. Our implementation is available at https://github.com/jw9730/tokengt.

**Syndicated Bandits: A Framework for Auto Tuning Hyper-parameters in Contextual Bandit Algorithms**

QIN DING · Yue Kang · Yi-Wei Liu · Thomas Chun Man Lee · Cho-Jui Hsieh · James Sharpnack

The stochastic contextual bandit problem, which models the trade-off between exploration and exploitation, has many real applications, including recommender systems, online advertising and clinical trials. As many other machine learning algorithms, contextual bandit algorithms often have one or more hyper-parameters. As an example, in most optimal stochastic contextual bandit algorithms, there is an unknown exploration parameter which controls the trade-off between exploration and exploitation. A proper choice of the hyper-parameters is essential for contextual bandit algorithms to perform well. However, it is infeasible to use offline tuning methods to select hyper-parameters in contextual bandit environment since there is no pre-collected dataset and the decisions have to be made in real time. To tackle this problem, we first propose a two-layer bandit structure for auto tuning the exploration parameter and further generalize it to the Syndicated Bandits framework which can learn multiple hyper-parameters dynamically in contextual bandit environment. We derive the regret bounds of our proposed Syndicated Bandits framework and show it can avoid its regret dependent exponentially in the number of hyper-parameters to be tuned. Moreover, it achieves optimal regret bounds under certain scenarios. Syndicated Bandits framework is general enough to handle the tuning tasks in many popular contextual bandit algorithms, such as LinUCB, LinTS, UCB-GLM, etc. Experiments on both synthetic and real datasets validate the effectiveness of our proposed framework.

**Bayesian Active Learning with Fully Bayesian Gaussian Processes**

Christoffer Riis · Francisco Antunes · Frederik Hüttel · Carlos Lima Azevedo · Francisco Pereira

The bias-variance trade-off is a well-known problem in machine learning that only gets more pronounced the less available data there is. In active learning, where labeled data is scarce or difficult to obtain, neglecting this trade-off can cause inefficient and non-optimal querying, leading to unnecessary data labeling. In this paper, we focus on active learning with Gaussian Processes (GPs). For the GP, the bias-variance trade-off is made by optimization of the two hyperparameters: the length scale and noise-term. Considering that the optimal mode of the joint posterior of the hyperparameters is equivalent to the optimal bias-variance trade-off, we approximate this joint posterior and utilize it to design two new acquisition functions. The first one is a Bayesian variant of Query-by-Committee (B-QBC), and the second is an extension that explicitly minimizes the predictive variance through a Query by Mixture of Gaussian Processes (QB-MGP) formulation. Across six simulators, we empirically show that B-QBC, on average, achieves the best marginal likelihood, whereas QB-MGP achieves the best predictive performance. We show that incorporating the bias-variance trade-off in the acquisition functions mitigates unnecessary and expensive data labeling.

**$k$-Sliced Mutual Information: A Quantitative Study of Scalability with Dimension**

Ziv Goldfeld · Kristjan Greenewald · Theshani Nuradha · Galen Reeves

Sliced mutual information (SMI) is defined as an average of mutual information (MI) terms between one-dimensional random projections of the random variables. It serves as a surrogate measure of dependence to classic MI that preserves many of its properties but is more scalable to high dimensions. However, a quantitative characterization of how SMI itself and estimation rates thereof depend on the ambient dimension, which is crucial to the understanding of scalability, remain obscure. This work provides a multifaceted account of the dependence of SMI on dimension, under a broader framework termed $k$-SMI, which considers projections to $k$-dimensional subspaces. Using a new result on the continuity of differential entropy in the 2-Wasserstein metric, we derive sharp bounds on the error of Monte Carlo (MC)-based estimates of $k$-SMI, with explicit dependence on $k$ and the ambient dimension, revealing their interplay with the number of samples. We then combine the MC integrator with the neural estimation framework to provide an end-to-end $k$-SMI estimator, for which optimal convergence rates are established. We also explore asymptotics of the population $k$-SMI as dimension grows, providing Gaussian approximation results with a residual that decays under appropriate moment bounds. All our results trivially apply to SMI by setting $k=1$. Our theory is validated with numerical experiments and is applied to sliced InfoGAN, which altogether provide a comprehensive quantitative account of the scalability question of $k$-SMI, including SMI as a special case when $k=1$.

**Accelerated Projected Gradient Algorithms for Sparsity Constrained Optimization Problems**

Jan Harold Alcantara · Ching-pei Lee

We consider the projected gradient algorithm for the nonconvex best subset selection problem that minimizes a given empirical loss function under an $\ell_0$-norm constraint. Through decomposing the feasible set of the given sparsity constraint as a finite union of linear subspaces, we present two acceleration schemes with global convergence guarantees, one by same-space extrapolation and the other by subspace identification. The former fully utilizes the problem structure to greatly accelerate the optimization speed with only negligible additional cost. The latter leads to a two-stage meta-algorithm that first uses classical projected gradient iterations to identify the correct subspace containing an optimal solution, and then switches to a highly-efficient smooth optimization method in the identified subspace to attain superlinear convergence. Experiments demonstrate that the proposed accelerated algorithms are magnitudes faster than their non-accelerated counterparts as well as the state of the art.

**Sparse Gaussian Process Hyperparameters: Optimize or Integrate?**

Vidhi Lalchand · Wessel Bruinsma · David Burt · Carl Edward Rasmussen

The kernel function and its hyperparameters are the central model selection choice in a Gaussian process (Rasmussen and Williams, 2006).Typically, the hyperparameters of the kernel are chosen by maximising the marginal likelihood, an approach known as Type-II maximum likelihood (ML-II). However, ML-II does not account for hyperparameter uncertainty, and it is well-known that this can lead to severely biased estimates and an underestimation of predictive uncertainty. While there are several works which employ fully Bayesian characterisation of GPs, relatively few propose such approaches for the sparse GPs paradigm. In this work we propose an algorithm for sparse Gaussian process regression which leverages MCMC to sample from the hyperparameter posterior within the variational inducing point framework of (Titsias, 2009). This work is closely related to (Hensman et al, 2015b) but side-steps the need to sample the inducing points, thereby significantly improving sampling efficiency in the Gaussian likelihood case. We compare this scheme against natural baselines in literature along with stochastic variational GPs (SVGPs) along with an extensive computational analysis.

**Detecting Abrupt Changes in Sequential Pairwise Comparison Data**

Wanshan Li · Alessandro Rinaldo · Daren Wang

The Bradley-Terry-Luce (BTL) model is a classic and very popular statistical approach for eliciting a global ranking among a collection of items using pairwise comparison data. In applications in which the comparison outcomes are observed as a time series, it is often the case that data are non-stationary, in the sense that the true underlying ranking changes over time. In this paper we are concerned with localizing the change points in a high-dimensional BTL model with piece-wise constant parameters. We propose novel and practicable algorithms based on dynamic programming that can consistently estimate the unknown locations of the change points. We provide consistency rates for our methodology that depend explicitly on the model parameters, the temporal spacing between two consecutive change points and the magnitude of the change. We corroborate our findings with extensive numerical experiments and a real-life example.

**Seeing the forest and the tree: Building representations of both individual and collective dynamics with transformers**

Ran Liu · Mehdi Azabou · Max Dabagia · Jingyun Xiao · Eva Dyer

Complex time-varying systems are often studied by abstracting away from the dynamics of individual components to build a model of the population-level dynamics from the start. However, when building a population-level description, it can be easy to lose sight of each individual and how they contribute to the larger picture. In this paper, we present a novel transformer architecture for learning from time-varying data that builds descriptions of both the individual as well as the collective population dynamics. Rather than combining all of our data into our model at the onset, we develop a separable architecture that operates on individual time-series first before passing them forward; this induces a permutation-invariance property and can be used to transfer across systems of different size and order. After demonstrating that our model can be applied to successfully recover complex interactions and dynamics in many-body systems, we apply our approach to populations of neurons in the nervous system. On neural activity datasets, we show that our model not only yields robust decoding performance, but also provides impressive performance in transfer across recordings of different animals without any neuron-level correspondence. By enabling flexible pre-training that can be transferred to neural recordings of different size and order, our work provides a first step towards creating a foundation model for neural decoding.

**Learning Fractional White Noises in Neural Stochastic Differential Equations**

Anh Tong · Thanh Nguyen-Tang · Toan Tran · Jaesik Choi

Differential equations play important roles in modeling complex physical systems. Recent advances present interesting research directions by combining differential equations with neural networks. By including noise, stochastic differential equations (SDEs) allows us to model data with uncertainty and measure imprecision. There are many variants of noises known to exist in many real-world data. For example, previously white noises are idealized and induced by Brownian motions. Nevertheless, there is a lack of machine learning models that can handle such noises. In this paper, we introduce a generalized fractional white noise to existing models and propose an efficient approximation of noise sample paths based on classical integration methods and sparse Gaussian processes. Our experimental results demonstrate that the proposed model can capture noise characteristics such as continuity from various time series data, therefore improving model fittings over existing models. We examine how we can apply our approach to score-based generative models, showing that there exists a case of our generalized noise resulting in a better image generation measure.

**On the Frequency-bias of Coordinate-MLPs**

Sameera Ramasinghe · Lachlan E. MacDonald · Simon Lucey

We show that typical implicit regularization assumptions for deep neural networks (for regression) do not hold for coordinate-MLPs, a family of MLPs that are now ubiquitous in computer vision for representing high-frequency signals. Lack of such implicit bias disrupts smooth interpolations between training samples, and hampers generalizing across signal regions with different spectra. We investigate this behavior through a Fourier lens and uncover that as the bandwidth of a coordinate-MLP is enhanced, lower frequencies tend to get suppressed unless a suitable prior is provided explicitly. Based on these insights, we propose a simple regularization technique that can mitigate the above problem, which can be incorporated into existing networks without any architectural modifications.

**Pre-Train Your Loss: Easy Bayesian Transfer Learning with Informative Priors**

Ravid Shwartz-Ziv · Micah Goldblum · Hossein Souri · Sanyam Kapoor · Chen Zhu · Yann LeCun · Andrew Wilson

Deep learning is increasingly moving towards a transfer learning paradigm whereby large foundation models are fine-tuned on downstream tasks, starting from an initialization learned on the source task. But an initialization contains relatively little information about the source task, and does not reflect the belief that our knowledge of the source task should affect the locations and shape of optima on the downstream task.Instead, we show that we can learn highly informative posteriors from the source task, through supervised or self-supervised approaches, which then serve as the basis for priors that modify the whole loss surface on the downstream task. This simple modular approach enables significant performance gains and more data-efficient learning on a variety of downstream classification and segmentation tasks, serving as a drop-in replacement for standard pre-training strategies. These highly informative priors also can be saved for future use, similar to pre-trained weights, and stand in contrast to the zero-mean isotropic uninformative priors that are typically used in Bayesian deep learning.

**GAUDI: A Neural Architect for Immersive 3D Scene Generation**

Miguel Angel Bautista · Pengsheng Guo · Samira Abnar · Walter Talbott · Alexander Toshev · Zhuoyuan Chen · Laurent Dinh · Shuangfei Zhai · Hanlin Goh · Daniel Ulbricht · Afshin Dehghan · Joshua Susskind

We introduce GAUDI, a generative model capable of capturing the distribution of complex and realistic 3D scenes that can be rendered immersively from a moving camera. We tackle this challenging problem with a scalable yet powerful approach, where we first optimize a latent representation that disentangles radiance fields and camera poses. This latent representation is then used to learn a generative model that enables both unconditional and conditional generation of 3D scenes. Our model generalizes previous works that focus on single objects by removing the assumption that the camera pose distribution can be shared across samples. We show that GAUDI obtains state-of-the-art performance in the unconditional generative setting across multiple datasets and allows for conditional generation of 3D scenes given conditioning variables like sparse image observations or text that describes the scene.

**Learning Debiased Classifier with Biased Committee**

Nayeong Kim · SEHYUN HWANG · Sungsoo Ahn · Jaesik Park · Suha Kwak

Neural networks are prone to be biased towards spurious correlations between classes and latent attributes exhibited in a major portion of training data, which ruins their generalization capability. We propose a new method for training debiased classifiers with no spurious attribute label. The key idea is to employ a committee of classifiers as an auxiliary module that identifies bias-conflicting data, i.e., data without spurious correlation, and assigns large weights to them when training the main classifier. The committee is learned as a bootstrapped ensemble so that a majority of its classifiers are biased as well as being diverse, and intentionally fail to predict classes of bias-conflicting data accordingly. The consensus within the committee on prediction difficulty thus provides a reliable cue for identifying and weighting bias-conflicting data. Moreover, the committee is also trained with knowledge transferred from the main classifier so that it gradually becomes debiased along with the main classifier and emphasizes more difficult data as training progresses. On five real-world datasets, our method outperforms prior arts using no spurious attribute label like ours and even surpasses those relying on bias labels occasionally. Our code is available at https://github.com/nayeong-v-kim/LWBC.

**PAC: Assisted Value Factorization with Counterfactual Predictions in Multi-Agent Reinforcement Learning**

Hanhan Zhou · Tian Lan · Vaneet Aggarwal

Multi-agent reinforcement learning (MARL) has witnessed significant progress with the development of value function factorization methods. It allows optimizing a joint action-value function through the maximization of factorized per-agent utilities. In this paper, we show that in partially observable MARL problems, an agent's ordering over its own actions could impose concurrent constraints (across different states) on the representable function class, causing significant estimation errors during training. We tackle this limitation and propose PAC, a new framework leveraging Assistive information generated from Counterfactual Predictions of optimal joint action selection, which enable explicit assistance to value function factorization through a novel counterfactual loss. A variational inference-based information encoding method is developed to collect and encode the counterfactual predictions from an estimated baseline. To enable decentralized execution, we also derive factorized per-agent policies inspired by a maximum-entropy MARL framework. We evaluate the proposed PAC on multi-agent predator-prey and a set of StarCraft II micromanagement tasks. Empirical results demonstrate improved results of PAC over state-of-the-art value-based and policy-based multi-agent reinforcement learning algorithms on all benchmarks.

Transformer-based models show their effectiveness across multiple domains and tasks. The self-attention allows to combine information from all sequence elements into context-aware representations. However, global and local information has to be stored mostly in the same element-wise representations. Moreover, the length of an input sequence is limited by quadratic computational complexity of self-attention. In this work, we propose and study a memory-augmented segment-level recurrent Transformer (RMT). Memory allows to store and process local and global information as well as to pass information between segments of the long sequence with the help of recurrence. We implement a memory mechanism with no changes to Transformer model by adding special memory tokens to the input or output sequence. Then the model is trained to control both memory operations and sequence representations processing. Results of experiments show that RMT performs on par with the Transformer-XL on language modeling for smaller memory sizes and outperforms it for tasks that require longer sequence processing. We show that adding memory tokens to Tr-XL is able to improve its performance. This makes Recurrent Memory Transformer a promising architecture for applications that require learning of long-term dependencies and general purpose in memory processing, such as algorithmic tasks and reasoning.

Vision Transformers (ViTs) have triggered the most recent and significant breakthroughs in computer vision. Their efficient designs are mostly guided by the indirect metric of computational complexity, i.e., FLOPs, which however has a clear gap with the direct metric such as throughput. Thus, we propose to use the direct speed evaluation on the target platform as the design principle for efficient ViTs. Particularly, we introduce LITv2, a simple and effective ViT which performs favourably against the existing state-of-the-art methods across a spectrum of different model sizes with faster speed. At the core of LITv2 is a novel self-attention mechanism, which we dub HiLo. HiLo is inspired by the insight that high frequencies in an image capture local fine details and low frequencies focus on global structures, whereas a multi-head self-attention layer neglects the characteristic of different frequencies. Therefore, we propose to disentangle the high/low frequency patterns in an attention layer by separating the heads into two groups, where one group encodes high frequencies via self-attention within each local window, and another group encodes low frequencies by performing global attention between the average-pooled low-frequency keys and values from each window and each query position in the input feature map. Benefiting from the efficient design for both groups, we show that HiLo is superior to the existing attention mechanisms by comprehensively benchmarking FLOPs, speed and memory consumption on GPUs and CPUs. For example, HiLo is 1.4× faster than spatial reduction attention and 1.6× faster than local window attention on CPUs. Powered by HiLo, LITv2 serves as a strong backbone for mainstream vision tasks including image classification, dense detection and segmentation. Code is available at https://github.com/ziplab/LITv2.

**Dynamic Sparse Network for Time Series Classification: Learning What to “See”**

Qiao Xiao · Boqian Wu · Yu Zhang · Shiwei Liu · Mykola Pechenizkiy · Elena Mocanu · Decebal Constantin Mocanu

The receptive field (RF), which determines the region of time series to be “seen” and used, is critical to improve the performance for time series classification (TSC). However, the variation of signal scales across and within time series data, makes it challenging to decide on proper RF sizes for TSC. In this paper, we propose a dynamic sparse network (DSN) with sparse connections for TSC, which can learn to cover various RF without cumbersome hyper-parameters tuning. The kernels in each sparse layer are sparse and can be explored under the constraint regions by dynamic sparse training, which makes it possible to reduce the resource cost. The experimental results show that the proposed DSN model can achieve state-of-art performance on both univariate and multivariate TSC datasets with less than 50% computational cost compared with recent baseline methods, opening the path towards more accurate resource-aware methods for time series analyses. Our code is publicly available at: https://github.com/QiaoXiao7282/DSN.

**Hyperparameter Sensitivity in Deep Outlier Detection: Analysis and a Scalable Hyper-Ensemble Solution**

Xueying Ding · Lingxiao Zhao · Leman Akoglu

Outlier detection (OD) literature exhibits numerous algorithms as it applies to diverse domains. However, given a new detection task, it is unclear how to choose an algorithm to use, nor how to set its hyperparameter(s) (HPs) in unsupervised settings. HP tuning is an ever-growing problem with the arrival of many new detectors based on deep learning, which usually come with a long list of HPs. Surprisingly, the issue of model selection in the outlier mining literature has been “the elephant in the room”; a significant factor in unlocking the utmost potential of deep methods, yet little said or done to systematically tackle the issue. In the first part of this paper, we conduct the first large-scale analysis on the HP sensitivity of deep OD methods, and through more than 35,000 trained models, quantitatively demonstrate that model selection is inevitable. Next, we design a HP-robust and scalable deep hyper-ensemble model called ROBOD that assembles models with varying HP configurations, bypassing the choice paralysis. Importantly, we introduce novel strategies to speed up ensemble training, such as parameter sharing, batch/simultaneous training, and data subsampling, that allow us to train fewer models with fewer parameters. Extensive experiments on both image and tabular datasets show that ROBOD achieves and retains robust, state-of-the-art detection performance as compared to its modern counterparts, while taking only 2-10% of the time by the naïve hyper-ensemble with independent training.

**Extrapolative Continuous-time Bayesian Neural Network for Fast Training-free Test-time Adaptation**

Hengguan Huang · Xiangming Gu · Hao Wang · Chang Xiao · Hongfu Liu · Ye Wang

Human intelligence has shown remarkably lower latency and higher precision than most AI systems when processing non-stationary streaming data in real-time. Numerous neuroscience studies suggest that such abilities may be driven by internal predictive modeling. In this paper, we explore the possibility of introducing such a mechanism in unsupervised domain adaptation (UDA) for handling non-stationary streaming data for real-time streaming applications. We propose to formulate internal predictive modeling as a continuous-time Bayesian filtering problem within a stochastic dynamical system context. Such a dynamical system describes the dynamics of model parameters of a UDA model evolving with non-stationary streaming data. Building on such a dynamical system, we then develop extrapolative continuous-time Bayesian neural networks (ECBNN), which generalize existing Bayesian neural networks to represent temporal dynamics and allow us to extrapolate the distribution of model parameters before observing the incoming data, therefore effectively reducing the latency. Remarkably, our empirical results show that ECBNN is capable of continuously generating better distributions of model parameters along the time axis given historical data only, thereby achieving (1) training-free test-time adaptation with low latency, (2) gradually improved alignment between the source and target features and (3) gradually improved model performance over time during the real-time testing stage.

**Unsupervised Learning for Combinatorial Optimization with Principled Objective Relaxation**

Haoyu Peter Wang · Nan Wu · Hang Yang · Cong Hao · Pan Li

Using machine learning to solve combinatorial optimization (CO) problems is challenging, especially when the data is unlabeled. This work proposes an unsupervised learning framework for CO problems. Our framework follows the standard relaxation-plus-rounding approach and adopts neural networks to parameterize the relaxed solutions so that simple back-propagation can train them end-to-end. Our key contribution is the observation that if the relaxed objective satisfies entry-wise concavity, a low optimization loss guarantees the quality of the obtained integral solutions. This observation significantly generalizes the applicability of the previous framework inspired by Erdos' probabilistic method (Karalias & Loukas, 2020). Our framework is particularly suitable to guide the design of objective models in the applications where the objectives are not given explicitly while requiring being modeled and learned first. We evaluate our framework by solving a synthetic graph optimization problem, and two real-world applications including resource allocation in circuit design and approximate computing. Our framework largely outperforms the baselines based on reinforcement learning and Gumbel-softmax tricks.

**Bridging the Gap: Unifying the Training and Evaluation of Neural Network Binary Classifiers**

Nathan Tsoi · Kate Candon · Deyuan Li · Yofti Milkessa · Marynel Vázquez

While neural network binary classifiers are often evaluated on metrics such as Accuracy and $F_1$-Score, they are commonly trained with a cross-entropy objective. How can this training-evaluation gap be addressed? While specific techniques have been adopted to optimize certain confusion matrix based metrics, it is challenging or impossible in some cases to generalize the techniques to other metrics. Adversarial learning approaches have also been proposed to optimize networks via confusion matrix based metrics, but they tend to be much slower than common training methods. In this work, we propose a unifying approach to training neural network binary classifiers that combines a differentiable approximation of the Heaviside function with a probabilistic view of the typical confusion matrix values using soft sets. Our theoretical analysis shows the benefit of using our method to optimize for a given evaluation metric, such as $F_1$-Score, with soft sets, and our extensive experiments show the effectiveness of our approach in several domains.

**Can Hybrid Geometric Scattering Networks Help Solve the Maximum Clique Problem?**

Yimeng Min · Frederik Wenkel · Michael Perlmutter · Guy Wolf

We propose a geometric scattering-based graph neural network (GNN) for approximating solutions of the NP-hard maximum clique (MC) problem. We construct a loss function with two terms, one which encourages the network to find highly connected nodes and the other which acts as a surrogate for the constraint that the nodes form a clique. We then use this loss to train an efficient GNN architecture that outputs a vector representing the probability for each node to be part of the MC and apply a rule-based decoder to make our final prediction. The incorporation of the scattering transform alleviates the so-called oversmoothing problem that is often encountered in GNNs and would degrade the performance of our proposed setup. Our empirical results demonstrate that our method outperforms representative GNN baselines in terms of solution accuracy and inference speed as well as conventional solvers like Gurobi with limited time budgets. Furthermore, our scattering model is very parameter efficient with only $\sim$ 0.1\% of the number of parameters compared to previous GNN baseline models.

**Unsupervised Learning From Incomplete Measurements for Inverse Problems**

Julián Tachella · Dongdong Chen · Mike Davies

In many real-world inverse problems, only incomplete measurement data are available for training which can pose a problem for learning a reconstruction function. Indeed, unsupervised learning using a fixed incomplete measurement process is impossible in general, as there is no information in the nullspace of the measurement operator. This limitation can be overcome by using measurements from multiple operators. While this idea has been successfully applied in various applications, a precise characterization of the conditions for learning is still lacking. In this paper, we fill this gap by presenting necessary and sufficient conditions for learning the underlying signal model needed for reconstruction which indicate the interplay between the number of distinct measurement operators, the number of measurements per operator, the dimension of the model and the dimension of the signals. Furthermore, we propose a novel and conceptually simple unsupervised learning loss which only requires access to incomplete measurement data and achieves a performance on par with supervised learning when the sufficient condition is verified. We validate our theoretical bounds and demonstrate the advantages of the proposed unsupervised loss compared to previous methods via a series of experiments on various imaging inverse problems, such as accelerated magnetic resonance imaging, compressed sensing and image inpainting.

**On the Double Descent of Random Features Models Trained with SGD**

Fanghui Liu · Johan Suykens · Volkan Cevher

We study generalization properties of random features (RF) regression in high dimensions optimized by stochastic gradient descent (SGD) in under-/over-parameterized regime. In this work, we derive precise non-asymptotic error bounds of RF regression under both constant and polynomial-decay step-size SGD setting, and observe the double descent phenomenon both theoretically and empirically. Our analysis shows how to cope with multiple randomness sources of initialization, label noise, and data sampling (as well as stochastic gradients) with no closed-form solution, and also goes beyond the commonly-used Gaussian/spherical data assumption. Our theoretical results demonstrate that, with SGD training, RF regression still generalizes well for interpolation learning, and is able to characterize the double descent behavior by the unimodality of variance and monotonic decrease of bias. Besides, we also prove that the constant step-size SGD setting incurs no loss in convergence rate when compared to the exact minimum-norm interpolator, as a theoretical justification of using SGD in practice.

**Generalization Properties of NAS under Activation and Skip Connection Search**

Zhenyu Zhu · Fanghui Liu · Grigorios Chrysos · Volkan Cevher

Neural Architecture Search (NAS) has fostered the automatic discovery of state-of-the-art neural architectures. Despite the progress achieved with NAS, so far there is little attention to theoretical guarantees on NAS. In this work, we study the generalization properties of NAS under a unifying framework enabling (deep) layer skip connection search and activation function search. To this end, we derive the lower (and upper) bounds of the minimum eigenvalue of the Neural Tangent Kernel (NTK) under the (in)finite-width regime using a certain search space including mixed activation functions, fully connected, and residual neural networks. We use the minimum eigenvalue to establish generalization error bounds of NAS in the stochastic gradient descent training. Importantly, we theoretically and experimentally show how the derived results can guide NAS to select the top-performing architectures, even in the case without training, leading to a train-free algorithm based on our theory. Accordingly, our numerical validation shed light on the design of computationally efficient methods for NAS. Our analysis is non-trivial due to the coupling of various architectures and activation functions under the unifying framework and has its own interest in providing the lower bound of the minimum eigenvalue of NTK in deep learning theory.

**Neur2SP: Neural Two-Stage Stochastic Programming**

Rahul Mihir Patel · Justin Dumouchelle · Elias Khalil · Merve Bodur

Stochastic Programming is a powerful modeling framework for decision-making under uncertainty. In this work, we tackle two-stage stochastic programs (2SPs), the most widely used class of stochastic programming models. Solving 2SPs exactly requires optimizing over an expected value function that is computationally intractable. Having a mixed-integer linear program (MIP) or a nonlinear program (NLP) in the second stage further aggravates the intractability, even when specialized algorithms that exploit problem structure are employed.Finding high-quality (first-stage) solutions -- without leveraging problem structure -- can be crucial in such settings. We develop Neur2SP, a new method that approximates the expected value function via a neural network to obtain a surrogate model that can be solved more efficiently than the traditional extensive formulation approach. Neur2SP makes no assumptions about the problem structure, in particular about the second-stage problem, and can be implemented using an off-the-shelf MIP solver. Our extensive computational experiments on four benchmark 2SP problem classes with different structures (containing MIP and NLP second-stage problems) demonstrate the efficiency (time) and efficacy (solution quality) of Neur2SP. In under 1.66 seconds, Neur2SP finds high-quality solutions across all problems even as the number of scenarios increases, an ideal property that is difficult to have for traditional 2SP solution techniques. Namely, the most generic baseline method typically requires minutes to hours to find solutions of comparable quality.

Inverse reinforcement learning (IRL) seeks to infer a cost function that explains the underlying goals and preferences of expert demonstrations. This paper presents Receding Horizon Inverse Reinforcement Learning (RHIRL), a new IRL algorithm for high-dimensional, noisy, continuous systems with black-box dynamic models. RHIRL addresses two key challenges of IRL: scalability and robustness. To handle high-dimensional continuous systems, RHIRL matches the induced optimal trajectories with expert demonstrations locally in a receding horizon manner and `stitches'' together the local solutions to learn the cost; it thereby avoids the`

curse of dimensionality''. This contrasts sharply with earlier algorithms that match with expert demonstrations globally over the entire high-dimensional state space. To be robust against imperfect expert demonstrations and control noise, RHIRL learns a state-dependent cost function ``disentangled'' from system dynamics under mild conditions. Experiments on benchmark tasks show that RHIRL outperforms several leading IRL algorithms in most instances. We also prove that the cumulative error of RHIRL grows linearly with the task duration.

**Neural Attentive Circuits**

Martin Weiss · Nasim Rahaman · Francesco Locatello · Chris Pal · Yoshua Bengio · Bernhard Schölkopf · Erran Li Li · Nicolas Ballas

Recent work has seen the development of general purpose neural architectures that can be trained to perform tasks across diverse data modalities. General purpose models typically make few assumptions about the underlying data-structure and are known to perform well in the large-data regime. At the same time, there has been growing interest in modular neural architectures that represent the data using sparsely interacting modules. These models can be more robust out-of-distribution, computationally efficient, and capable of sample-efficient adaptation to new data. However, they tend to make domain-specific assumptions about the data, and present challenges in how module behavior (i.e., parameterization) and connectivity (i.e., their layout) can be jointly learned. In this work, we introduce a general purpose, yet modular neural architecture called Neural Attentive Circuits (NACs) that jointly learns the parameterization and a sparse connectivity of neural modules without using domain knowledge. NACs are best understood as the combination of two systems that are jointly trained end-to-end: one that determines the module configuration and the other that executes it on an input. We demonstrate qualitatively that NACs learn diverse and meaningful module configurations on the Natural Language and Visual Reasoning for Real (NLVR2) dataset without additional supervision. Quantitatively, we show that by incorporating modularity in this way, NACs improve upon a strong non-modular baseline in terms of low-shot adaptation on CIFAR and Caltech-UCSD Birds dataset (CUB) by about 10 percent, and OOD robustness on Tiny ImageNet-R by about 2.5 percent. Further, we find that NACs can achieve an 8x speedup at inference time while losing less than 3 percent performance. Finally, we find NACs to yield competitive results on diverse data modalities spanning point-cloud classification, symbolic processing and text-classification from ASCII bytes, thereby confirming its general purpose nature.

**Interaction Modeling with Multiplex Attention**

Fan-Yun Sun · Isaac Kauvar · Ruohan Zhang · Jiachen Li · Mykel J Kochenderfer · Jiajun Wu · Nick Haber

Modeling multi-agent systems requires understanding how agents interact. Such systems are often difficult to model because they can involve a variety of types of interactions that layer together to drive rich social behavioral dynamics. Here we introduce a method for accurately modeling multi-agent systems. We present Interaction Modeling with Multiplex Attention (IMMA), a forward prediction model that uses a multiplex latent graph to represent multiple independent types of interactions and attention to account for relations of different strengths. We also introduce Progressive Layer Training, a training strategy for this architecture. We show that our approach outperforms state-of-the-art models in trajectory forecasting and relation inference, spanning three multi-agent scenarios: social navigation, cooperative task achievement, and team sports. We further demonstrate that our approach can improve zero-shot generalization and allows us to probe how different interactions impact agent behavior.

**Measures of Information Reflect Memorization Patterns**

Rachit Bansal · Danish Pruthi · Yonatan Belinkov

Neural networks are known to exploit spurious artifacts (or shortcuts) that co-occur with a target label, exhibiting heuristic memorization. On the other hand, networks have been shown to memorize training examples, resulting in example-level memorization. These kinds of memorization impede generalization of networks beyond their training distributions. Detecting such memorization could be challenging, often requiring researchers to curate tailored test sets. In this work, we hypothesize—and subsequently show—that the diversity in the activation patterns of different neurons is reflective of model generalization and memorization. We quantify the diversity in the neural activations through information-theoretic measures and find support for our hypothesis in experiments spanning several natural language and vision tasks. Importantly, we discover that information organization points to the two forms of memorization, even for neural activations computed on unlabeled in-distribution examples. Lastly, we demonstrate the utility of our findings for the problem of model selection.

**Lottery Tickets on a Data Diet: Finding Initializations with Sparse Trainable Networks**

Mansheej Paul · Brett Larsen · Surya Ganguli · Jonathan Frankle · Gintare Karolina Dziugaite

A striking observation about iterative magnitude pruning (IMP; Frankle et al. 2020) is that—after just a few hundred steps of dense training—the method can find a sparse sub-network that can be trained to the same accuracy as the dense network. However, the same does not hold at step 0, i.e. random initialization. In this work, we seek to understand how this early phase of pre-training leads to a good initialization for IMP both through the lens of the data distribution and the loss landscape geometry. Empirically we observe that, holding the number of pre-training iterations constant, training on a small fraction of (randomly chosen) data suffices to obtain an equally good initialization for IMP. We additionally observe that by pre-training only on "easy" training data, we can decrease the number of steps necessary to find a good initialization for IMP compared to training on the full dataset or a randomly chosen subset. Finally, we identify novel properties of the loss landscape of dense networks that are predictive of IMP performance, showing in particular that more examples being linearly mode connected in the dense network correlates well with good initializations for IMP. Combined, these results provide new insight into the role played by the early phase training in IMP.

**Sobolev Acceleration and Statistical Optimality for Learning Elliptic Equations via Gradient Descent**

Yiping Lu · Jose Blanchet · Lexing Ying

In this paper, we study the statistical limits in terms of Sobolev norms of gradient descent for solving inverse problem from randomly sampled noisy observations using a general class of objective functions. Our class of objective functions includes Sobolev training for kernel regression, Deep Ritz Methods (DRM), and Physics Informed Neural Networks (PINN) for solving elliptic partial differential equations (PDEs) as special cases. We consider a potentially infinite-dimensional parameterization of our model using a suitable Reproducing Kernel Hilbert Space and a continuous parameterization of problem hardness through the definition of kernel integral operators. We prove that gradient descent over this objective function can also achieve statistical optimality and the optimal number of passes over the data increases with sample size. Based on our theory, we explain an implicit acceleration of using a Sobolev norm as the objective function for training, inferring that the optimal number of epochs of DRM becomes larger than the number of PINN when both the data size and the hardness of tasks increase, although both DRM and PINN can achieve statistical optimality.

**Blessing of Depth in Linear Regression: Deeper Models Have Flatter Landscape Around the True Solution**

Jianhao Ma · Salar Fattahi

This work characterizes the effect of depth on the optimization landscape of linear regression, showing that, despite their nonconvexity, deeper models have more desirable optimization landscape. We consider a robust and over-parameterized setting, where a subset of measurements are grossly corrupted with noise, and the true linear model is captured via an $N$-layer diagonal linear neural network. On the negative side, we show that this problem does not have a benign landscape: given any $N\geq 1$, with constant probability, there exists a solution corresponding to the ground truth that is neither local nor global minimum. However, on the positive side, we prove that, for any $N$-layer model with $N\geq 2$, a simple sub-gradient method becomes oblivious to such “problematic” solutions; instead, it converges to a balanced solution that is not only close to the ground truth but also enjoys a flat local landscape, thereby eschewing the need for “early stopping”. Lastly, we empirically verify that the desirable optimization landscape of deeper models extends to other robust learning tasks, including deep matrix recovery and deep ReLU networks with $\ell_1$-loss.

**Implicit Regularization or Implicit Conditioning? Exact Risk Trajectories of SGD in High Dimensions**

Courtney Paquette · Elliot Paquette · Ben Adlam · Jeffrey Pennington

Stochastic gradient descent (SGD) is a pillar of modern machine learning, serving as the go-to optimization algorithm for a diverse array of problems. While the empirical success of SGD is often attributed to its computational efficiency and favorable generalization behavior, neither effect is well understood and disentangling them remains an open problem. Even in the simple setting of convex quadratic problems, worst-case analyses give an asymptotic convergence rate for SGD that is no better than full-batch gradient descent (GD), and the purported implicit regularization effects of SGD lack a precise explanation. In this work, we study the dynamics of multi-pass SGD on high-dimensional convex quadratics and establish an asymptotic equivalence to a stochastic differential equation, which we call homogenized stochastic gradient descent (HSGD), whose solutions we characterize explicitly in terms of a Volterra integral equation. These results yield precise formulas for the learning and risk trajectories, which reveal a mechanism of implicit conditioning that explains the efficiency of SGD relative to GD. We also prove that the noise from SGD negatively impacts generalization performance, ruling out the possibility of any type of implicit regularization in this context. Finally, we show how to adapt the HSGD formalism to include streaming SGD, which allows us to produce an exact prediction for the excess risk of multi-pass SGD relative to that of streaming SGD (bootstrap risk).

**Proximal Learning With Opponent-Learning Awareness**

Stephen Zhao · Chris Lu · Roger Grosse · Jakob Foerster

Learning With Opponent-Learning Awareness (LOLA) (Foerster et al. [2018a]) is a multi-agent reinforcement learning algorithm that typically learns reciprocity-based cooperation in partially competitive environments. However, LOLA often fails to learn such behaviour on more complex policy spaces parameterized by neural networks, partly because the update rule is sensitive to the policy parameterization. This problem is especially pronounced in the opponent modeling setting, where the opponent's policy is unknown and must be inferred from observations; in such settings, LOLA is ill-specified because behaviorally equivalent opponent policies can result in non-equivalent updates. To address this shortcoming, we reinterpret LOLA as approximating a proximal operator, and then derive a new algorithm, proximal LOLA (POLA), which uses the proximal formulation directly. Unlike LOLA, the POLA updates are parameterization invariant, in the sense that when the proximal objective has a unique optimum, behaviorally equivalent policies result in behaviorally equivalent updates. We then present practical approximations to the ideal POLA update, which we evaluate in several partially competitive environments with function approximation and opponent modeling. This empirically demonstrates that POLA achieves reciprocity-based cooperation more reliably than LOLA.

**ResQ: A Residual Q Function-based Approach for Multi-Agent Reinforcement Learning Value Factorization**

Siqi Shen · Mengwei Qiu · Jun Liu · Weiquan Liu · Yongquan Fu · Xinwang Liu · Cheng Wang

The factorization of state-action value functions for Multi-Agent Reinforcement Learning (MARL) is important. Existing studies are limited by their representation capability, sample efficiency, and approximation error. To address these challenges, we propose, ResQ, a MARL value function factorization method, which can find the optimal joint policy for any state-action value function through residual functions. ResQ masks some state-action value pairs from a joint state-action value function, which is transformed as the sum of a main function and a residual function. ResQ can be used with mean-value and stochastic-value RL. We theoretically show that ResQ can satisfy both the individual global max (IGM) and the distributional IGM principle without representation limitations. Through experiments on matrix games, the predator-prey, and StarCraft benchmarks, we show that ResQ can obtain better results than multiple expected/stochastic value factorization methods.

**Joint Entropy Search For Maximally-Informed Bayesian Optimization**

Carl Hvarfner · Frank Hutter · Luigi Nardi

Information-theoretic Bayesian optimization techniques have become popular for optimizing expensive-to-evaluate black-box functions due to their non-myopic qualities. Entropy Search and Predictive Entropy Search both consider the entropy over the optimum in the input space, while the recent Max-value Entropy Search considers the entropy over the optimal value in the output space. We propose Joint Entropy Search (JES), a novel information-theoretic acquisition function that considers an entirely new quantity, namely the entropy over the joint optimal probability density over both input and output space. To incorporate this information, we consider the reduction in entropy from conditioning on fantasized optimal input/output pairs. The resulting approach primarily relies on standard GP machinery and removes complex approximations typically associated with information-theoretic methods. With minimal computational overhead, JES shows superior decision-making, and yields state-of-the-art performance for information-theoretic approaches across a wide suite of tasks. As a light-weight approach with superior results, JES provides a new go-to acquisition function for Bayesian optimization.

**Can Push-forward Generative Models Fit Multimodal Distributions?**

Antoine Salmona · Valentin De Bortoli · Julie Delon · Agnes Desolneux

Many generative models synthesize data by transforming a standard Gaussian random variable using a deterministic neural network. Among these models are the Variational Autoencoders and the Generative Adversarial Networks. In this work, we call them "push-forward" models and study their expressivity. We formally demonstrate that the Lipschitz constant of these generative networks has to be large in order to fit multimodal distributions. More precisely, we show that the total variation distance and the Kullback-Leibler divergence between the generated and the data distribution are bounded from below by a constant depending on the mode separation and the Lipschitz constant. Since constraining the Lipschitz constants of neural networks is a common way to stabilize generative models, there is a provable trade-off between the ability of push-forward models to approximate multimodal distributions and the stability of their training. We validate our findings on one-dimensional and image datasets and empirically show that the recently introduced diffusion models do not suffer of such limitation.

**Learning Interface Conditions in Domain Decomposition Solvers**

Ali Taghibakhshi · Nicolas Nytko · Tareq Uz Zaman · Scott MacLachlan · Luke Olson · Matthew West

Domain decomposition methods are widely used and effective in the approximation of solutions to partial differential equations. Yet the \textit{optimal} construction of these methods requires tedious analysis and is often available only in simplified, structured-grid settings, limiting their use for more complex problems. In this work, we generalize optimized Schwarz domain decomposition methods to unstructured-grid problems, using Graph Convolutional Neural Networks (GCNNs) and unsupervised learning to learn optimal modifications at subdomain interfaces. A key ingredient in our approach is an improved loss function, enabling effective training on relatively small problems, but robust performance on arbitrarily large problems, with computational cost linear in problem size. The performance of the learned linear solvers is compared with both classical and optimized domain decomposition algorithms, for both structured- and unstructured-grid problems.

**Chaotic Dynamics are Intrinsic to Neural Network Training with SGD**

Luis Herrmann · Maximilian Granz · Tim Landgraf

With the advent of deep learning over the last decade, a considerable amount of effort has gone into better understanding and enhancing Stochastic Gradient Descent so as to improve the performance and stability of artificial neural network training. Active research fields in this area include exploiting second order information of the loss landscape and improving the understanding of chaotic dynamics in optimization. This paper exploits the theoretical connection between the curvature of the loss landscape and chaotic dynamics in neural network training to propose a modified SGD ensuring non-chaotic training dynamics to study the importance thereof in NN training. Building on this, we present empirical evidence suggesting that the negative eigenspectrum - and thus directions of local chaos - cannot be removed from SGD without hurting training performance. Extending our empirical analysis to long-term chaos dynamics, we challenge the widespread understanding of convergence against a confined region in parameter space. Our results show that although chaotic network behavior is mostly confined to the initial training phase, models perturbed upon initialization do diverge at a slow pace even after reaching top training performance, and that their divergence can be modelled through a composition of a random walk and a linear divergence. The tools and insights developed as part of our work contribute to improving the understanding of neural network training dynamics and provide a basis for future improvements of optimization methods.

**An In-depth Study of Stochastic Backpropagation**

Jun Fang · Mingze Xu · Hao Chen · Bing Shuai · Zhuowen Tu · Joseph Tighe

In this paper, we provide an in-depth study of Stochastic Backpropagation (SBP) when training deep neural networks for standard image classification and object detection tasks. During backward propagation, SBP calculates gradients by using only a subset of feature maps to save GPU memory and computational cost. We interpret SBP as an efficient way to implement stochastic gradient decent by performing backpropagation dropout, which leads to significant memory saving and training run-time reduction, with a minimal impact on the overall model accuracy. We offer best practices to apply SBP for training image recognition models, which can be adopted in learning a wide range of deep neural networks. Experiments on image classification and object detection show that SBP can save up to 40% of GPU memory with less than 1% accuracy degradation. Code is available at: https://github.com/amazon-research/stochastic-backpropagation

**Automatic Differentiation of Programs with Discrete Randomness**

Gaurav Arya · Moritz Schauer · Frank Schäfer · Christopher Rackauckas

Automatic differentiation (AD), a technique for constructing new programs which compute the derivative of an original program, has become ubiquitous throughout scientific computing and deep learning due to the improved performance afforded by gradient-based optimization. However, AD systems have been restricted to the subset of programs that have a continuous dependence on parameters. Programs that have discrete stochastic behaviors governed by distribution parameters, such as flipping a coin with probability $p$ of being heads, pose a challenge to these systems because the connection between the result (heads vs tails) and the parameters ($p$) is fundamentally discrete. In this paper we develop a new reparameterization-based methodology that allows for generating programs whose expectation is the derivative of the expectation of the original program. We showcase how this method gives an unbiased and low-variance estimator which is as automated as traditional AD mechanisms. We demonstrate unbiased forward-mode AD of discrete-time Markov chains, agent-based models such as Conway's Game of Life, and unbiased reverse-mode AD of a particle filter. Our code package is available at https://github.com/gaurav-arya/StochasticAD.jl.

**Weakly Supervised Representation Learning with Sparse Perturbations**

Kartik Ahuja · Jason Hartford · Yoshua Bengio

The theory of representation learning aims to build methods that provably invert the data generating process with minimal domain knowledge or any source of supervision. Most prior approaches require strong distributional assumptions on the latent variables and weak supervision (auxiliary information such as timestamps) to provide provable identification guarantees. In this work, we show that if one has weak supervision from observations generated by sparse perturbations of the latent variables--e.g. images in a reinforcement learning environment where actions move individual sprites--identification is achievable under unknown continuous latent distributions. We show that if the perturbations are applied only on mutually exclusive blocks of latents, we identify the latents up to those blocks. We also show that if these perturbation blocks overlap, we identify latents up to the smallest blocks shared across perturbations. Consequently, if there are blocks that intersect in one latent variable only, then such latents are identified up to permutation and scaling. We propose a natural estimation procedure based on this theory and illustrate it on low-dimensional synthetic and image-based experiments.

Given data from diverse sets of distinct distributions, domain generalization aims to learn models that generalize to unseen distributions. A common approach is designing a data-driven surrogate penalty to capture generalization and minimize the empirical risk jointly with the penalty. We argue that a significant failure mode of this recipe is an excess risk due to an erroneous penalty or hardness in joint optimization. We present an approach that eliminates this problem. Instead of jointly minimizing empirical risk with the penalty, we minimize the penalty under the constraint of optimality of the empirical risk. This change guarantees that the domain generalization penalty cannot impair optimization of the empirical risk, \ie, in-distribution performance. To solve the proposed optimization problem, we demonstrate an exciting connection to rate-distortion theory and utilize its tools to design an efficient method. Our approach can be applied to any penalty-based domain generalization method, and we demonstrate its effectiveness by applying it to three examplar methods from the literature, showing significant improvements.

**Scalable Sensitivity and Uncertainty Analyses for Causal-Effect Estimates of Continuous-Valued Interventions**

Andrew Jesson · Alyson Douglas · Peter Manshausen · Maëlys Solal · Nicolai Meinshausen · Philip Stier · Yarin Gal · Uri Shalit

Estimating the effects of continuous-valued interventions from observational data is a critically important task for climate science, healthcare, and economics. Recent work focuses on designing neural network architectures and regularization functions to allow for scalable estimation of average and individual-level dose-response curves from high-dimensional, large-sample data. Such methodologies assume ignorability (observation of all confounding variables) and positivity (observation of all treatment levels for every covariate value describing a set of units), assumptions problematic in the continuous treatment regime. Scalable sensitivity and uncertainty analyses to understand the ignorance induced in causal estimates when these assumptions are relaxed are less studied. Here, we develop a continuous treatment-effect marginal sensitivity model (CMSM) and derive bounds that agree with the observed data and a researcher-defined level of hidden confounding. We introduce a scalable algorithm and uncertainty-aware deep models to derive and estimate these bounds for high-dimensional, large-sample observational data. We work in concert with climate scientists interested in the climatological impacts of human emissions on cloud properties using satellite observations from the past 15 years. This problem is known to be complicated by many unobserved confounders.

**Distinguishing discrete and continuous behavioral variability using warped autoregressive HMMs**

Julia Costacurta · Lea Duncker · Blue Sheffer · Winthrop Gillis · Caleb Weinreb · Jeffrey Markowitz · Sandeep R Datta · Alex Williams · Scott Linderman

A core goal in systems neuroscience and neuroethology is to understand how neural circuits generate naturalistic behavior. One foundational idea is that complex naturalistic behavior may be composed of sequences of stereotyped behavioral syllables, which combine to generate rich sequences of actions. To investigate this, a common approach is to use autoregressive hidden Markov models (ARHMMs) to segment video into discrete behavioral syllables. While these approaches have been successful in extracting syllables that are interpretable, they fail to account for other forms of behavioral variability, such as differences in speed, which may be better described as continuous in nature. To overcome these limitations, we introduce a class of warped ARHMMs (WARHMM). As is the case in the ARHMM, behavior is modeled as a mixture of autoregressive dynamics. However, the dynamics under each discrete latent state (i.e. each behavioral syllable) are additionally modulated by a continuous latent ``warping variable.'' We present two versions of warped ARHMM in which the warping variable affects the dynamics of each syllable either linearly or nonlinearly. Using depth-camera recordings of freely moving mice, we demonstrate that the failure of ARHMMs to account for continuous behavioral variability results in duplicate cluster assignments. WARHMM achieves similar performance to the standard ARHMM while using fewer behavioral syllables. Further analysis of behavioral measurements in mice demonstrates that WARHMM identifies structure relating to response vigor.

**Handcrafted Backdoors in Deep Neural Networks**

Sanghyun Hong · Nicholas Carlini · Alexey Kurakin

When machine learning training is outsourced to third parties, $backdoor$ $attacks$ become practical as the third party who trains the model may act maliciously to inject hidden behaviors into the otherwise accurate model. Until now, the mechanism to inject backdoors has been limited to $poisoning$. We argue that a supply-chain attacker has more attack techniques available by introducing a $handcrafted$ attack that directly manipulates a model's weights. This direct modification gives our attacker more degrees of freedom compared to poisoning, and we show it can be used to evade many backdoor detection or removal defenses effectively. Across four datasets and four network architectures our backdoor attacks maintain an attack success rate above 96%. Our results suggest that further research is needed for understanding the complete space of supply-chain backdoor attacks.

**Multitasking Models are Robust to Structural Failure: A Neural Model for Bilingual Cognitive Reserve**

Giannis Daras · Negin Raoof · Zoi Gkalitsiou · Alex Dimakis

We find a surprising connection between multitask learning and robustness to neuron failures. Our experiments show that bilingual language models retain higher performance under various neuron perturbations, such as random deletions, magnitude pruning and weight noise. Our study is motivated by research in cognitive science showing that symptoms of dementia and cognitive decline appear later in bilingual speakers compared to monolingual patients with similar brain damage, a phenomenon called bilingual cognitive reserve. Our language model experiments replicate this phenomenon on bilingual GPT-2 and other models.We provide a theoretical justification of this robustness by mathematically analyzing linear representation learning and showing that multitasking creates more robust representations. We open-source our code and models in the following URL: https://github.com/giannisdaras/multilingual_robustness.

We introduce a representation learning framework for spatial trajectories. We represent partial observations of trajectories as probability distributions in a learned latent space, which characterize the uncertainty about unobserved parts of the trajectory. Our framework allows us to obtain samples from a trajectory for any continuous point in time—both interpolating and extrapolating. Our flexible approach supports directly modifying specific attributes of a trajectory, such as its pace, as well as combining different partial observations into single representations. Experiments show our method's superiority over baselines in prediction tasks.

This work finds the analytical expression of the global minima of a deep linear network with weight decay and stochastic neurons, a fundamental model for understanding the landscape of neural networks. Our result implies that zero is a special point in deep neural network architecture. We show that weight decay strongly interacts with the model architecture and can create bad minima at zero in a network with more than $1$ hidden layer, qualitatively different from a network with only $1$ hidden layer. Practically, our result implies that common deep learning initialization methods are insufficient to ease the optimization of neural networks in general.

**Systematic improvement of neural network quantum states using Lanczos**

Hongwei Chen · Douglas Hendry · Phillip Weinberg · Adrian Feiguin

The quantum many-body problem lies at the center of the most important open challenges in condensed matter, quantum chemistry, atomic, nuclear, and high-energy physics. While quantum Monte Carlo, when applicable, remains the most powerful numerical technique capable of treating dozens or hundreds of degrees of freedom with high accuracy, it is restricted to models that are not afflicted by the infamous sign problem. A powerful alternative that has emerged in recent years is the use of neural networks as variational estimators for quantum states. In this work, we propose a symmetry-projected variational solution in the form of linear combinations of simple restricted Boltzmann machines. This construction allows one to explore states outside of the original variational manifold and increase the representation power with moderate computational effort. Besides allowing one to restore spatial symmetries, an expansion in terms of Krylov states using a Lanczos recursion offers a solution that can further improve the quantum state accuracy. We illustrate these ideas with an application to the Heisenberg $J_1-J_2$ model on the square lattice, a paradigmatic problem under debate in condensed matter physics, and achieve state-of-the-art accuracy in the representation of the ground state.

**Score-Based Diffusion meets Annealed Importance Sampling**

Arnaud Doucet · Will Grathwohl · Alexander Matthews · Heiko Strathmann

More than twenty years after its introduction, Annealed Importance Sampling (AIS) remains one of the most effective methods for marginal likelihood estimation. It relies on a sequence of distributions interpolating between a tractable initial distribution and the target distribution of interest which we simulate from approximately using a non-homogeneous Markov chain. To obtain an importance sampling estimate of the marginal likelihood, AIS introduces an extended target distribution to reweight the Markov chain proposal. While much effort has been devoted to improving the proposal distribution used by AIS, by changing the intermediate distributions and corresponding Markov kernels, an underappreciated issue is that AIS uses a convenient but suboptimal extended target distribution. This can hinder its performance. We here leverage recent progress in score-based generative modeling (SGM) to approximate the optimal extended target distribution for AIS proposals corresponding to the discretization of Langevin and Hamiltonian dynamics. We demonstrate these novel, differentiable, AIS procedures on a number of synthetic benchmark distributions and variational auto-encoders.

**Factored DRO: Factored Distributionally Robust Policies for Contextual Bandits**

Tong Mu · Yash Chandak · Tatsunori Hashimoto · Emma Brunskill

While there has been extensive work on learning from offline data for contextual multi-armed bandit settings, existing methods typically assume there is no environment shift: that the learned policy will operate in the same environmental process as that of data collection. However, this assumption may limit the use of these methods for many practical situations where there may be distribution shifts. In this work we propose Factored Distributionally Robust Optimization (Factored-DRO), which is able to separately handle distribution shifts in the context distribution and shifts in the reward generating process. Prior work that either ignores potential shifts in the context, or considers them jointly, can lead to performance that is too conservative, especially under certain forms of reward feedback. Our Factored-DRO objective mitigates this by considering the shifts separately, and our proposed estimators are consistent and converge asymptotically. We also introduce a practical algorithm and demonstrate promising empirical results in environments based on real-world datasets, such as voting outcomes and scene classification.

**On Reinforcement Learning and Distribution Matching for Fine-Tuning Language Models with no Catastrophic Forgetting**

Tomasz Korbak · Hady Elsahar · Germán Kruszewski · Marc Dymetman

The availability of large pre-trained models is changing the landscape of Machine Learning research and practice, moving from a "training from scratch" to a "fine-tuning'' paradigm. While in some applications the goal is to "nudge'' the pre-trained distribution towards preferred outputs, in others it is to steer it towards a different distribution over the sample space. Two main paradigms have emerged to tackle this challenge: Reward Maximization (RM) and, more recently, Distribution Matching (DM). RM applies standard Reinforcement Learning (RL) techniques, such as Policy Gradients, to gradually increase the reward signal. DM prescribes to first make explicit the target distribution that the model is fine-tuned to approximate. Here we explore the theoretical connections between the two paradigms and show that methods such as KL-control developed in the RM paradigm can also be construed as belonging to DM. We further observe that while DM differs from RM, it can suffer from similar training difficulties, such as high gradient variance. We leverage connections between the two paradigms to import the concept of baseline into DM methods. We empirically validate the benefits of adding a baseline on an array of controllable language generation tasks such as constraining topic, sentiment, and gender distributions in texts sampled from a language model. We observe superior performance in terms of constraint satisfaction, stability, and sample efficiency.

**Learning General World Models in a Handful of Reward-Free Deployments**

Yingchen Xu · Jack Parker-Holder · Aldo Pacchiano · Philip Ball · Oleh Rybkin · S Roberts · Tim Rocktäschel · Edward Grefenstette

Building generally capable agents is a grand challenge for deep reinforcement learning (RL). To approach this challenge practically, we outline two key desiderata: 1) to facilitate generalization, exploration should be task agnostic; 2) to facilitate scalability, exploration policies should collect large quantities of data without costly centralized retraining. Combining these two properties, we introduce the reward-free deployment efficiency setting, a new paradigm for RL research. We then present CASCADE, a novel approach for self-supervised exploration in this new setting. CASCADE seeks to learn a world model by collecting data with a population of agents, using an information theoretic objective inspired by Bayesian Active Learning. CASCADE achieves this by specifically maximizing the diversity of trajectories sampled by the population through a novel cascading objective. We provide theoretical intuition for CASCADE which we show in a tabular setting improves upon naïve approaches that do not account for population diversity. We then demonstrate that CASCADE collects diverse task-agnostic datasets and learns agents that generalize zero-shot to novel, unseen downstream tasks on Atari, MiniGrid, Crafter and the DM Control Suite. Code and videos are available at https://ycxuyingchen.github.io/cascade/

**LISA: Learning Interpretable Skill Abstractions from Language**

Divyansh Garg · Skanda Vaidyanath · Kuno Kim · Jiaming Song · Stefano Ermon

Learning policies that effectively utilize language instructions in complex, multi-task environments is an important problem in imitation learning. While it is possible to condition on the entire language instruction directly, such an approach could suffer from generalization issues. To encode complex instructions into skills that can generalize to unseen instructions, we propose Learning Interpretable Skill Abstractions (LISA), a hierarchical imitation learning framework that can learn diverse, interpretable skills from language-conditioned demonstrations. LISA uses vector quantization to learn discrete skill codes that are highly correlated with language instructions and the behavior of the learned policy. In navigation and robotic manipulation environments, LISA is able to outperform a strong non-hierarchical baseline in the low data regime and compose learned skills to solve tasks containing unseen long-range instructions. Our method demonstrates a more natural way to condition on language in sequential decision-making problems and achieve interpretable and controllable behavior with the learned skills.

**SAMURAI: Shape And Material from Unconstrained Real-world Arbitrary Image collections**

Mark Boss · Andreas Engelhardt · Abhishek Kar · Yuanzhen Li · Deqing Sun · Jonathan Barron · Hendrik PA Lensch · Varun Jampani

Inverse rendering of an object under entirely unknown capture conditions is a fundamental challenge in computer vision and graphics. Neural approaches such as NeRF have achieved photorealistic results on novel view synthesis, but they require known camera poses. Solving this problem with unknown camera poses is highly challenging as it requires joint optimization over shape, radiance, and pose. This problem is exacerbated when the input images are captured in the wild with varying backgrounds and illuminations. Standard pose estimation techniques fail in such image collections in the wild due to very few estimated correspondences across images. Furthermore, NeRF cannot relight a scene under any illumination, as it operates on radiance (the product of reflectance and illumination). We propose a joint optimization framework to estimate the shape, BRDF, and per-image camera pose and illumination. Our method works on in-the-wild online image collections of an object and produces relightable 3D assets for several use-cases such as AR/VR. To our knowledge, our method is the first to tackle this severely unconstrained task with minimal user interaction.

**Geometric Knowledge Distillation: Topology Compression for Graph Neural Networks**

Chenxiao Yang · Qitian Wu · Junchi Yan

We study a new paradigm of knowledge transfer that aims at encoding graph topological information into graph neural networks (GNNs) by distilling knowledge from a teacher GNN model trained on a complete graph to a student GNN model operating on a smaller or sparser graph. To this end, we revisit the connection between thermodynamics and the behavior of GNN, based on which we propose Neural Heat Kernel (NHK) to encapsulate the geometric property of the underlying manifold concerning the architecture of GNNs. A fundamental and principled solution is derived by aligning NHKs on teacher and student models, dubbed as Geometric Knowledge Distillation. We develop non- and parametric instantiations and demonstrate their efficacy in various experimental settings for knowledge distillation regarding different types of privileged topological information and teacher-student schemes.

**FourierNets enable the design of highly non-local optical encoders for computational imaging**

Diptodip Deb · Zhenfei Jiao · Ruth Sims · Alex Chen · Michael Broxton · Misha B Ahrens · Kaspar Podgorski · Srinivas C Turaga

Differentiable simulations of optical systems can be combined with deep learning-based reconstruction networks to enable high performance computational imaging via end-to-end (E2E) optimization of both the optical encoder and the deep decoder. This has enabled imaging applications such as 3D localization microscopy, depth estimation, and lensless photography via the optimization of local optical encoders. More challenging computational imaging applications, such as 3D snapshot microscopy which compresses 3D volumes into single 2D images, require a highly non-local optical encoder. We show that existing deep network decoders have a locality bias which prevents the optimization of such highly non-local optical encoders. We address this with a decoder based on a shallow neural network architecture using global kernel Fourier convolutional neural networks (FourierNets). We show that FourierNets surpass existing deep network based decoders at reconstructing photographs captured by the highly non-local DiffuserCam optical encoder. Further, we show that FourierNets enable E2E optimization of highly non-local optical encoders for 3D snapshot microscopy. By combining FourierNets with a large-scale multi-GPU differentiable optical simulation, we are able to optimize non-local optical encoders 170$\times$ to 7372$\times$ larger than prior state of the art, and demonstrate the potential for ROI-type specific optical encoding with a programmable microscope.

**Learning to Scaffold: Optimizing Model Explanations for Teaching**

Patrick Fernandes · Marcos Treviso · Danish Pruthi · André Martins · Graham Neubig

Modern machine learning models are opaque, and as a result there is a burgeoning academic subfield on methods that explain these models' behavior. However, what is the precise goal of providing such explanations, and how can we demonstrate that explanations achieve this goal? Some research argues that explanations should help teach a student (either human or machine) to simulate the model being explained, and that the quality of explanations can be measured by the simulation accuracy of students on unexplained examples. In this work, leveraging meta-learning techniques, we extend this idea to improve the quality of the explanations themselves, specifically by optimizing explanations such that student models more effectively learn to simulate the original model. We train models on three natural language processing and computer vision tasks, and find that students trained with explanations extracted with our framework are able to simulate the teacher significantly more effectively than ones produced with previous methods. Through human annotations and a user study, we further find that these learned explanations more closely align with how humans would explain the required decisions in these tasks. Our code is available at https://github.com/coderpat/learning-scaffold.

**SCONE: Surface Coverage Optimization in Unknown Environments by Volumetric Integration**

Antoine Guedon · Pascal Monasse · Vincent Lepetit

Next Best View computation (NBV) is a long-standing problem in robotics, and consists in identifying the next most informative sensor position(s) for reconstructing a 3D object or scene efficiently and accurately. Like most current methods, we consider NBV prediction from a depth sensor like Lidar systems. Learning-based methods relying on a volumetric representation of the scene are suitable for path planning, but have lower accuracy than methods using a surface-based representation. However, the latter do not scale well with the size of the scene and constrain the camera to a small number of poses. To obtain the advantages of both representations, we show that we can maximize surface metrics by Monte Carlo integration over a volumetric representation. In particular, we propose an approach, SCONE, that relies on two neural modules: The first module predicts occupancy probability in the entire volume of the scene. Given any new camera pose, the second module samples points in the scene based on their occupancy probability and leverages a self-attention mechanism to predict the visibility of the samples. Finally, we integrate the visibility to evaluate the gain in surface coverage for the new camera pose. NBV is selected as the pose that maximizes the gain in total surface coverage. Our method scales to large scenes and handles free camera motion: It takes as input an arbitrarily large point cloud gathered by a depth sensor as well as camera poses to predict NBV. We demonstrate our approach on a novel dataset made of large and complex 3D scenes.

**VisCo Grids: Surface Reconstruction with Viscosity and Coarea Grids**

Albert Pumarola · Artsiom Sanakoyeu · Lior Yariv · Ali Thabet · Yaron Lipman

Surface reconstruction has been seeing a lot of progress lately by utilizing Implicit Neural Representations (INRs). Despite their success, INRs often introduce hard to control inductive bias (i.e., the solution surface can exhibit unexplainable behaviours), have costly inference, and are slow to train. The goal of this work is to show that replacing neural networks with simple grid functions, along with two novel geometric priors achieve comparable results to INRs, with instant inference, and improved training times. To that end we introduce VisCo Grids: a grid-based surface reconstruction method incorporating Viscosity and Coarea priors. Intuitively, the Viscosity prior replaces the smoothness inductive bias of INRs, while the Coarea favors a minimal area solution. Experimenting with VisCo Grids on a standard reconstruction baseline provided comparable results to the best performing INRs on this dataset.

**A Conditional Randomization Test for Sparse Logistic Regression in High-Dimension**

Binh T. Nguyen · Bertrand Thirion · Sylvain Arlot

Identifying the relevant variables for a classification model with correct confidence levels is a central but difficult task in high-dimension. Despite the core role of sparse logistic regression in statistics and machine learning, it still lacks a good solution for accurate inference in the regime where the number of features $p$ is as large as or larger than the number of samples $n$. Here we tackle this problem by improving the Conditional Randomization Test (CRT). The original CRT algorithm shows promise as a way to output p-values while making few assumptions on the distribution of the test statistics. As it comes with a prohibitive computational cost even in mildly high-dimensional problems, faster solutions based on distillation have been proposed. Yet, they rely on unrealistic hypotheses and result in low-power solutions. To improve this, we propose \emph{CRT-logit}, an algorithm that combines a variable-distillation step and a decorrelation step that takes into account the geometry of $\ell_1$-penalized logistic regression problem. We provide a theoretical analysis of this procedure, and demonstrate its effectiveness on simulations, along with experiments on large-scale brain-imaging and genomics datasets.

**Reduction Algorithms for Persistence Diagrams of Networks: CoralTDA and PrunIT**

Cuneyt G Akcora · Murat Kantarcioglu · Yulia Gel · Baris Coskunuzer

Topological data analysis (TDA) delivers invaluable and complementary information on the intrinsic properties of data inaccessible to conventional methods. However, high computational costs remain the primary roadblock hindering the successful application of TDA in real-world studies, particularly with machine learning on large complex networks.Indeed, most modern networks such as citation, blockchain, and online social networks often have hundreds of thousands of vertices, making the application of existing TDA methods infeasible. We develop two new, remarkably simple but effective algorithms to compute the exact persistence diagrams of large graphs to address this major TDA limitation. First, we prove that $(k+1)$-core of a graph $G$ suffices to compute its $k^{th}$ persistence diagram, $PD_k(G)$. Second, we introduce a pruning algorithm for graphs to compute their persistence diagrams by removing the dominated vertices. Our experiments on large networks show that our novel approach can achieve computational gains up to 95%. The developed framework provides the first bridge between the graph theory and TDA, with applications in machine learning of large complex networks. Our implementation is available at https://github.com/cakcora/PersistentHomologyWithCoralPrunit.

**A Consolidated Cross-Validation Algorithm for Support Vector Machines via Data Reduction**

Boxiang Wang · Archer Yang

We propose a consolidated cross-validation (CV) algorithm for training and tuning the support vector machines (SVM) on reproducing kernel Hilbert spaces. Our consolidated CV algorithm utilizes a recently proposed exact leave-one-out formula for the SVM and accelerates the SVM computation via a data reduction strategy. In addition, to compute the SVM with the bias term (intercept), which is not handled by the existing data reduction methods, we propose a novel two-stage consolidated CV algorithm. With numerical studies, we demonstrate that our algorithm is about an order of magnitude faster than the two mainstream SVM solvers, kernlab and LIBSVM, with almost the same accuracy.

**RISE: Robust Individualized Decision Learning with Sensitive Variables**

Xiaoqing Tan · Zhengling Qi · Christopher Seymour · Lu Tang

This paper introduces RISE, a robust individualized decision learning framework with sensitive variables, where sensitive variables are collectible data and important to the intervention decision, but their inclusion in decision making is prohibited due to reasons such as delayed availability or fairness concerns. A naive baseline is to ignore these sensitive variables in learning decision rules, leading to significant uncertainty and bias. To address this, we propose a decision learning framework to incorporate sensitive variables during offline training but not include them in the input of the learned decision rule during model deployment. Specifically, from a causal perspective, the proposed framework intends to improve the worst-case outcomes of individuals caused by sensitive variables that are unavailable at the time of decision. Unlike most existing literature that uses mean-optimal objectives, we propose a robust learning framework by finding a newly defined quantile- or infimum-optimal decision rule. The reliable performance of the proposed method is demonstrated through synthetic experiments and three real-world applications.

**Learning NP-Hard Multi-Agent Assignment Planning using GNN: Inference on a Random Graph and Provable Auction-Fitted Q-learning**

HYUNWOOK KANG · Taehwan Kwon · Jinkyoo Park · James R. Morrison

This paper explores the possibility of near-optimally solving multi-agent, multi-task NP-hard planning problems with time-dependent rewards using a learning-based algorithm. In particular, we consider a class of robot/machine scheduling problems called the multi-robot reward collection problem (MRRC). Such MRRC problems well model ride-sharing, pickup-and-delivery, and a variety of related problems. In representing the MRRC problem as a sequential decision-making problem, we observe that each state can be represented as an extension of probabilistic graphical models (PGMs), which we refer to as random PGMs. We then develop a mean-field inference method for random PGMs. We then propose (1) an order-transferable Q-function estimator and (2) an order-transferability-enabled auction to select a joint assignment in polynomial-time. These result in a reinforcement learning framework with at least $1-1/e$ optimality. Experimental results on solving MRRC problems highlight the near-optimality and transferability of the proposed methods. We also consider identical parallel machine scheduling problems (IPMS) and minimax multiple traveling salesman problems (minimax-mTSP).

**Tractable Optimality in Episodic Latent MABs**

Jeongyeol Kwon · Yonathan Efroni · Constantine Caramanis · Shie Mannor

We consider a multi-armed bandit problem with $M$ latent contexts, where an agent interacts with the environment for an episode of $H$ time steps. Depending on the length of the episode, the learner may not be able to estimate accurately the latent context. The resulting partial observation of the environment makes the learning task significantly more challenging. Without any additional structural assumptions, existing techniques to tackle partially observed settings imply the decision maker can learn a near-optimal policy with $O(A)^H$ episodes, but do not promise more. In this work, we show that learning with {\em polynomial} samples in $A$ is possible. We achieve this by using techniques from experiment design. Then, through a method-of-moments approach, we design a procedure that provably learns a near-optimal policy with $O(\poly(A) + \poly(M,H)^{\min(M,H)})$ interactions. In practice, we show that we can formulate the moment-matching via maximum likelihood estimation. In our experiments, this significantly outperforms the worst-case guarantees, as well as existing practical methods.

**Causal Identification under Markov equivalence: Calculus, Algorithm, and Completeness**

Amin Jaber · Adele Ribeiro · Jiji Zhang · Elias Bareinboim

One common task in many data sciences applications is to answer questions about the effect of new interventions, like: `what would happen to $Y$ if we make $X$ equal to $x$ while observing covariates $Z=z$?'. Formally, this is known as conditional effect identification, where the goal is to determine whether a post-interventional distribution is computable from the combination of an observational distribution and assumptions about the underlying domain represented by a causal diagram. A plethora of methods was developed for solving this problem, including the celebrated do-calculus [Pearl, 1995]. In practice, these results are not always applicable since they require a fully specified causal diagram as input, which is usually not available. In this paper, we assume as the input of the task a less informative structure known as a partial ancestral graph (PAG), which represents a Markov equivalence class of causal diagrams, learnable from observational data. We make the following contributions under this relaxed setting. First, we introduce a new causal calculus, which subsumes the current state-of-the-art, PAG-calculus. Second, we develop an algorithm for conditional effect identification given a PAG and prove it to be both sound and complete. In words, failure of the algorithm to identify a certain effect implies that this effect is not identifiable by any method. Third, we prove the proposed calculus to be complete for the same task.

Does it matter whether one randomly initializes a neural network (NN) from Gaussian, uniform, or other distributions? We show the answer is ”yes” in some parameter tensors (the so-called matrix-like parameters) but ”no” in others when the NN is wide. This is a specific instance of a more general universality principle for Tensor Programs (TP) that informs precisely when the limit of a program depends on the distribution of its initial matrices and vectors. To obtain this principle, we develop the theory of non-Gaussian Tensor Programs. As corollaries, we obtain all previous consequences of the TP framework (such as NNGP/NTK correspondence, Free Independence Principle, Dynamical Dichotomy Theorem, and μ-parametrization) for NNs with non-Gaussian weights.

**Nonparametric Uncertainty Quantification for Single Deterministic Neural Network**

Nikita Kotelevskii · Aleksandr Artemenkov · Kirill Fedyanin · Fedor Noskov · Alexander Fishkov · Artem Shelmanov · Artem Vazhentsev · Aleksandr Petiushko · Maxim Panov

This paper proposes a fast and scalable method for uncertainty quantification of machine learning models' predictions. First, we show the principled way to measure the uncertainty of predictions for a classifier based on Nadaraya-Watson's nonparametric estimate of the conditional label distribution. Importantly, the approach allows to disentangle explicitly \textit{aleatoric} and \textit{epistemic} uncertainties. The resulting method works directly in the feature space. However, one can apply it to any neural network by considering an embedding of the data induced by the network. We demonstrate the strong performance of the method in uncertainty estimation tasks on text classification problems and a variety of real-world image datasets, such as MNIST, SVHN, CIFAR-100 and several versions of ImageNet.

**Nest Your Adaptive Algorithm for Parameter-Agnostic Nonconvex Minimax Optimization**

Junchi YANG · Xiang Li · Niao He

Adaptive algorithms like AdaGrad and AMSGrad are successful in nonconvex optimization owing to their parameter-agnostic ability – requiring no a priori knowledge about problem-specific parameters nor tuning of learning rates. However, when it comes to nonconvex minimax optimization, direct extensions of such adaptive optimizers without proper time-scale separation may fail to work in practice. We provide such an example proving that the simple combination of Gradient Descent Ascent (GDA) with adaptive stepsizes can diverge if the primal-dual stepsize ratio is not carefully chosen; hence, a fortiori, such adaptive extensions are not parameter-agnostic. To address the issue, we formally introduce a Nested Adaptive framework, NeAda for short, that carries an inner loop for adaptively maximizing the dual variable with controllable stopping criteria and an outer loop for adaptively minimizing the primal variable. Such mechanism can be equipped with off-the-shelf adaptive optimizers and automatically balance the progress in the primal and dual variables. Theoretically, for nonconvex-strongly-concave minimax problems, we show that NeAda with AdaGrad stepsizes can achieve the near-optimal $\widetilde{O}(\epsilon^{-2})$ and $\widetilde{O}(\epsilon^{-4})$ gradient complexities respectively in the deterministic and stochastic settings, without prior information on the problem's smoothness and strong concavity parameters. To the best of our knowledge, this is the first algorithm that simultaneously achieves near-optimal convergence rates and parameter-agnostic adaptation in the nonconvex minimax setting. Numerically, we further illustrate the robustness of the NeAda family with experiments on simple test functions and a real-world application.

**DP-PCA: Statistically Optimal and Differentially Private PCA**

Xiyang Liu · Weihao Kong · Prateek Jain · Sewoong Oh

We study the canonical statistical task of computing the principal component from i.i.d.~data under differential privacy. Although extensively studied in literature, existing solutions fall short on two key aspects: ($i$) even for Gaussian data, existing private algorithms require the number of samples $n$ to scale super-linearly with $d$, i.e., $n=\Omega(d^{3/2})$, to obtain non-trivial results while non-private PCA requires only $n=O(d)$, and ($ii$) existing techniques suffer from a large error even when the variance in each data point is small. We propose DP-PCA method that uses a single-pass minibatch gradient descent style algorithm to overcome the above limitations. For sub-Gaussian data, we provide nearly optimal statistical error rates even for $n=O(d \log d)$.

**DOPE: Doubly Optimistic and Pessimistic Exploration for Safe Reinforcement Learning**

Archana Bura · Aria HasanzadeZonuzy · Dileep Kalathil · Srinivas Shakkottai · Jean-Francois Chamberland

Safe reinforcement learning is extremely challenging--not only must the agent explore an unknown environment, it must do so while ensuring no safety constraint violations. We formulate this safe reinforcement learning (RL) problem using the framework of a finite-horizon Constrained Markov Decision Process (CMDP) with an unknown transition probability function, where we model the safety requirements as constraints on the expected cumulative costs that must be satisfied during all episodes of learning. We propose a model-based safe RL algorithm that we call Doubly Optimistic and Pessimistic Exploration (DOPE), and show that it achieves an objective regret $\tilde{O}(|\mathcal{S}|\sqrt{|\mathcal{A}| K})$ without violating the safety constraints during learning, where $|\mathcal{S}|$ is the number of states, $|\mathcal{A}|$ is the number of actions, and $K$ is the number of learning episodes. Our key idea is to combine a reward bonus for exploration (optimism) with a conservative constraint (pessimism), in addition to the standard optimistic model-based exploration. DOPE is not only able to improve the objective regret bound, but also shows a significant empirical performance improvement as compared to earlier optimism-pessimism approaches.

We study acceleration for distributed sparse regression in {\it high-dimensions}, which allows the parameter size to exceed and grow faster than the sample size. When applicable, existing distributed algorithms employing acceleration perform poorly in this setting, theoretically and numerically. We propose a new accelerated distributed algorithm suitable for high-dimensions. The method couples a suitable instance of accelerated Nesterov's proximal gradient with consensus and gradient-tracking mechanisms, aiming at estimating locally the gradient of the empirical loss while enforcing agreement on the local estimates. Under standard assumptions on the statistical model and tuning parameters, the proposed method is proved to globally converge at {\it linear} rate to an estimate that is within the {\it statistical precision} of the model. The iteration complexity scales as $\mathcal{O}(\sqrt{\kappa})$, while the communications per iteration are at most $\widetilde{\mathcal{O}}(\log m/(1-\rho))$, where $\kappa$ is the restricted condition number of the empirical loss, $m$ is the number of agents, and $\rho\in (0,1)$ measures the network connectivity. As by-product of our design, we also report an accelerated method for high-dimensional estimations over master-worker architectures, which is of independent interest and compares favorably with existing works.

**Communication Acceleration of Local Gradient Methods via an Accelerated Primal-Dual Algorithm with an Inexact Prox**

Abdurakhmon Sadiev · Dmitry Kovalev · Peter Richtarik

Inspired by a recent breakthrough of Mishchenko et al. [2022], who for the first time showed that local gradient steps can lead to provable communication acceleration, we propose an alternative algorithm which obtains the same communication acceleration as their method (ProxSkip). Our approach is very different, however: it is based on the celebrated method of Chambolle and Pock [2011], with several nontrivial modifications: i) we allow for an inexact computation of the prox operator of a certain smooth strongly convex function via a suitable gradient-based method (e.g., GD or Fast GD), ii) we perform a careful modification of the dual update step in order to retain linear convergence. Our general results offer the new state-of-the-art rates for the class of strongly convex-concave saddle-point problems with bilinear coupling characterized by the absence of smoothness in the dual function. When applied to federated learning, we obtain a theoretically better alternative to ProxSkip: our method requires fewer local steps ($\mathcal{O}(\kappa^{1/3})$ or $\mathcal{O}(\kappa^{1/4})$, compared to $\mathcal{O}(\kappa^{1/2})$ of ProxSkip), and performs a deterministic number of local steps instead. Like ProxSkip, our method can be applied to optimization over a connected network, and we obtain theoretical improvements here as well.

**Chefs' Random Tables: Non-Trigonometric Random Features**

Valerii Likhosherstov · Krzysztof M Choromanski · Kumar Avinava Dubey · Frederick Liu · Tamas Sarlos · Adrian Weller

We introduce chefs' random tables (CRTs), a new class of non-trigonometric random features (RFs) to approximate Gaussian and softmax kernels. CRTs are an alternative to standard random kitchen sink (RKS) methods, which inherently rely on the trigonometric maps. We present variants of CRTs where RFs are positive, a key requirement for applications in recent low-rank Transformers. Further variance reduction is possible by leveraging statistics which are simple to compute. One instantiation of CRTs, the optimal positive random features (OPRFs), is to our knowledge the first RF method for unbiased softmax kernel estimation with positive and bounded RFs, resulting in exponentially small tails and much lower variance than its counterparts. As we show, orthogonal random features applied in OPRFs provide additional variance reduction for any dimensionality $d$ (not only asymptotically for sufficiently large $d$, as for RKS). We test CRTs on many tasks ranging from non-parametric classification to training Transformers for text, speech and image data, obtaining new state-of-the-art results for low-rank text Transformers, while providing linear space and time complexity.

**Rapid Model Architecture Adaption for Meta-Learning**

Yiren Zhao · Xitong Gao · I Shumailov · Nicolo Fusi · Robert Mullins

Network Architecture Search (NAS) methods have recently gathered much attention. They design networks with better performance and use a much shorter search time compared to traditional manual tuning. Despite their efficiency in model deployments, most NAS algorithms target a single task on a fixed hardware system. However, real-life few-shot learning environments often cover a great number of tasks ($T$) and deployments on a wide variety of hardware platforms ($H$). The combinatorial search complexity $T \times H$ creates a fundamental search efficiency challenge if one naively applies existing NAS methods to these scenarios. To overcome this issue, we show, for the first time, how to rapidly adapt model architectures to new tasks in a \emph{many-task many-hardware} few-shot learning setup by integrating Model Agnostic Meta Learning (MAML) into the NAS flow. The proposed NAS method (H-Meta-NAS) is hardware-aware and performs optimisation in the MAML framework. MetaNAS shows a Pareto dominance compared to a variety of NAS and manual baselines in popular few-shot learning benchmarks with various hardware platforms and constraints. In particular, on the 5-way 1-shot Mini-ImageNet classification task, the proposed method outperforms the best manual baseline by a large margin ($5.21\%$ in accuracy) using $60\%$ less computation.

**UnfoldML: Cost-Aware and Uncertainty-Based Dynamic 2D Prediction for Multi-Stage Classification**

Yanbo Xu · Alind Khare · Glenn Matlin · Monish Ramadoss · Rishikesan Kamaleswaran · Chao Zhang · Alexey Tumanov

Machine Learning (ML) research has focused on maximizing the accuracy of predictive tasks. ML models, however, are increasingly more complex, resource intensive, and costlier to deploy in resource-constrained environments. These issues are exacerbated for prediction tasks with sequential classification on progressively transitioned stages with “happens-before” relation between them.We argue that it is possible to “unfold” a monolithic single multi-class classifier, typically trained for all stages using all data, into a series of single-stage classifiers. Each single- stage classifier can be cascaded gradually from cheaper to more expensive binary classifiers that are trained using only the necessary data modalities or features required for that stage. UnfoldML is a cost-aware and uncertainty-based dynamic 2D prediction pipeline for multi-stage classification that enables (1) navigation of the accuracy/cost tradeoff space, (2) reducing the spatio-temporal cost of inference by orders of magnitude, and (3) early prediction on proceeding stages. UnfoldML achieves orders of magnitude better cost in clinical settings, while detecting multi- stage disease development in real time. It achieves within 0.1% accuracy from the highest-performing multi-class baseline, while saving close to 20X on spatio- temporal cost of inference and earlier (3.5hrs) disease onset prediction. We also show that UnfoldML generalizes to image classification, where it can predict different level of labels (from coarse to fine) given different level of abstractions of a image, saving close to 5X cost with as little as 0.4% accuracy reduction.

**Thor: Wielding Hammers to Integrate Language Models and Automated Theorem Provers**

Albert Qiaochu Jiang · Wenda Li · Szymon Tworkowski · Konrad Czechowski · Tomasz Odrzygóźdź · Piotr Miłoś · Yuhuai Wu · Mateja Jamnik

In theorem proving, the task of selecting useful premises from a large library to unlock the proof of a given conjecture is crucially important. This presents a challenge for all theorem provers, especially the ones based on language models, due to their relative inability to reason over huge volumes of premises in text form. This paper introduces Thor, a framework integrating language models and automated theorem provers to overcome this difficulty. In Thor, a class of methods called hammers that leverage the power of automated theorem provers are used for premise selection, while all other tasks are designated to language models. Thor increases a language model's success rate on the PISA dataset from $39\%$ to $57\%$, while solving $8.2\%$ of problems neither language models nor automated theorem provers are able to solve on their own. Furthermore, with a significantly smaller computational budget, Thor can achieve a success rate on the MiniF2F dataset that is on par with the best existing methods. Thor can be instantiated for the majority of popular interactive theorem provers via a straightforward protocol we provide.

**MonoSDF: Exploring Monocular Geometric Cues for Neural Implicit Surface Reconstruction**

Zehao Yu · Songyou Peng · Michael Niemeyer · Torsten Sattler · Andreas Geiger

In recent years, neural implicit surface reconstruction methods have become popular for multi-view 3D reconstruction. In contrast to traditional multi-view stereo methods, these approaches tend to produce smoother and more complete reconstructions due to the inductive smoothness bias of neural networks. State-of-the-art neural implicit methods allow for high-quality reconstructions of simple scenes from many input views. Yet, their performance drops significantly for larger and more complex scenes and scenes captured from sparse viewpoints. This is caused primarily by the inherent ambiguity in the RGB reconstruction loss that does not provide enough constraints, in particular in less-observed and textureless areas. Motivated by recent advances in the area of monocular geometry prediction, we systematically explore the utility these cues provide for improving neural implicit surface reconstruction. We demonstrate that depth and normal cues, predicted by general-purpose monocular estimators, significantly improve reconstruction quality and optimization time. Further, we analyse and investigate multiple design choices for representing neural implicit surfaces, ranging from monolithic MLP models over single-grid to multi-resolution grid representations. We observe that geometric monocular priors improve performance both for small-scale single-object as well as large-scale multi-object scenes, independent of the choice of representation.

We present a new implicit warping framework for image animation using sets of source images through the transfer of motion of a driving video. A single cross-modal attention layer is used to find correspondences between the source images and the driving image, choose the most appropriate features from different source images, and warp the selected features. This is in contrast to the existing methods that use explicit flow-based warping, which is designed for animation using a single source and does not extend well to multiple sources. The pick-and-choose capability of our framework helps it achieve state-of-the-art results on multiple datasets for image animation using both single and multiple source images.

**Learning Viewpoint-Agnostic Visual Representations by Recovering Tokens in 3D Space**

Jinghuan Shang · Srijan Das · Michael Ryoo

Humans are remarkably flexible in understanding viewpoint changes due to visual cortex supporting the perception of 3D structure. In contrast, most of the computer vision models that learn visual representation from a pool of 2D images often fail to generalize over novel camera viewpoints. Recently, the vision architectures have shifted towards convolution-free architectures, visual Transformers, which operate on tokens derived from image patches. However, these Transformers do not perform explicit operations to learn viewpoint-agnostic representation for visual understanding. To this end, we propose a 3D Token Representation Layer (3DTRL) that estimates the 3D positional information of the visual tokens and leverages it for learning viewpoint-agnostic representations. The key elements of 3DTRL include a pseudo-depth estimator and a learned camera matrix to impose geometric transformations on the tokens, trained in an unsupervised fashion. These enable 3DTRL to recover the 3D positional information of the tokens from 2D patches. In practice, 3DTRL is easily plugged-in into a Transformer. Our experiments demonstrate the effectiveness of 3DTRL in many vision tasks including image classification, multi-view video alignment, and action recognition. The models with 3DTRL outperform their backbone Transformers in all the tasks with minimal added computation. Our code is available at https://github.com/elicassion/3DTRL.

**VLMo: Unified Vision-Language Pre-Training with Mixture-of-Modality-Experts**

Hangbo Bao · Wenhui Wang · Li Dong · Qiang Liu · Owais Khan Mohammed · Kriti Aggarwal · Subhojit Som · Songhao Piao · Furu Wei

We present a unified Vision-Language pretrained Model (VLMo) that jointly learns a dual encoder and a fusion encoder with a modular Transformer network. Specifically, we introduce Multiway Transformer, where each block contains a pool of modality-specific experts and a shared self-attention layer. Because of the modeling flexibility of Multiway Transformer, pretrained VLMo can be fine-tuned as a fusion encoder for vision-language classification tasks, or used as a dual encoder for efficient image-text retrieval. Moreover, we propose a stagewise pre-training strategy, which effectively leverages large-scale image-only and text-only data besides image-text pairs. Experimental results show that VLMo achieves state-of-the-art results on various vision-language tasks, including VQA, NLVR2 and image-text retrieval.

**Few-shot Image Generation via Adaptation-Aware Kernel Modulation**

Yunqing Zhao · Keshigeyan Chandrasegaran · Milad Abdollahzadeh · Ngai-Man (Man) Cheung

Few-shot image generation (FSIG) aims to learn to generate new and diverse samples given an extremely limited number of samples from a domain, e.g., 10 training samples. Recent work has addressed the problem using transfer learning approach, leveraging a GAN pretrained on a large-scale source domain dataset and adapting that model to the target domain based on very limited target domain samples. Central to recent FSIG methods are knowledge preserving criteria, which aim to select a subset of source model's knowledge to be preserved into the adapted model. However, a major limitation of existing methods is that their knowledge preserving criteria consider only source domain/source task, and they fail to consider target domain/adaptation task in selecting source model's knowledge, casting doubt on their suitability for setups of different proximity between source and target domain. Our work makes two contributions. As our first contribution, we re-visit recent FSIG works and their experiments. Our important finding is that, under setups which assumption of close proximity between source and target domains is relaxed, existing state-of-the-art (SOTA) methods which consider only source domain/source task in knowledge preserving perform no better than a baseline fine-tuning method. To address the limitation of existing methods, as our second contribution, we propose Adaptation-Aware kernel Modulation (AdAM) to address general FSIG of different source-target domain proximity. Extensive experimental results show that the proposed method consistently achieves SOTA performance across source/target domains of different proximity, including challenging setups when source and target domains are more apart. Project Page: https://yunqing-me.github.io/AdAM/

**Test-Time Prompt Tuning for Zero-Shot Generalization in Vision-Language Models**

Manli Shu · Weili Nie · De-An Huang · Zhiding Yu · Tom Goldstein · Anima Anandkumar · Chaowei Xiao

Pre-trained vision-language models (e.g., CLIP) have shown promising zero-shot generalization in many downstream tasks with properly designed text prompts. Instead of relying on hand-engineered prompts, recent works learn prompts using the training data from downstream tasks. While effective, training on domain-specific data reduces a model's generalization capability to unseen new domains. In this work, we propose test-time prompt tuning (TPT), a method that can learn adaptive prompts on the fly with a single test sample. TPT optimizes the prompt by minimizing the entropy with confidence selection so that the model has consistent predictions across different augmented views of each test sample. In evaluating generalization to natural distribution shifts, TPT improves the zero-shot top-1 accuracy of CLIP by 3.6\% on average, surpassing previous prompt tuning approaches that require additional task-specific training data. In evaluating cross-dataset generalization with unseen categories, TPTperforms on par with the state-of-the-art approaches that use additional training data.

**TokenMixup: Efficient Attention-guided Token-level Data Augmentation for Transformers**

Hyeong Kyu Choi · Joonmyung Choi · Hyunwoo Kim

Mixup is a commonly adopted data augmentation technique for image classification. Recent advances in mixup methods primarily focus on mixing based on saliency. However, many saliency detectors require intense computation and are especially burdensome for parameter-heavy transformer models. To this end, we propose TokenMixup, an efficient attention-guided token-level data augmentation method that aims to maximize the saliency of a mixed set of tokens. TokenMixup provides ×15 faster saliency-aware data augmentation compared to gradient-based methods. Moreover, we introduce a variant of TokenMixup which mixes tokens within a single instance, thereby enabling multi-scale feature augmentation. Experiments show that our methods significantly improve the baseline models’ performance on CIFAR and ImageNet-1K, while being more efficient than previous methods. We also reach state-of-the-art performance on CIFAR-100 among from-scratch transformer models. Code is available at https://github.com/mlvlab/TokenMixup.

**SPD domain-specific batch normalization to crack interpretable unsupervised domain adaptation in EEG**

Reinmar Kobler · Jun-ichiro Hirayama · Qibin Zhao · Motoaki Kawanabe

Electroencephalography (EEG) provides access to neuronal dynamics non-invasively with millisecond resolution, rendering it a viable method in neuroscience and healthcare. However, its utility is limited as current EEG technology does not generalize well across domains (i.e., sessions and subjects) without expensive supervised re-calibration. Contemporary methods cast this transfer learning (TL) problem as a multi-source/-target unsupervised domain adaptation (UDA) problem and address it with deep learning or shallow, Riemannian geometry aware alignment methods. Both directions have, so far, failed to consistently close the performance gap to state-of-the-art domain-specific methods based on tangent space mapping (TSM) on the symmetric, positive definite (SPD) manifold.Here, we propose a machine learning framework that enables, for the first time, learning domain-invariant TSM models in an end-to-end fashion. To achieve this, we propose a new building block for geometric deep learning, which we denote SPD domain-specific momentum batch normalization (SPDDSMBN). A SPDDSMBN layer can transform domain-specific SPD inputs into domain-invariant SPD outputs, and can be readily applied to multi-source/-target and online UDA scenarios. In extensive experiments with 6 diverse EEG brain-computer interface (BCI) datasets, we obtain state-of-the-art performance in inter-session and -subject TL with a simple, intrinsically interpretable network architecture, which we denote TSMNet. Code: https://github.com/rkobler/TSMNet

**Locally Hierarchical Auto-Regressive Modeling for Image Generation**

Tackgeun You · Saehoon Kim · Chiheon Kim · Doyup Lee · Bohyung Han

We propose a locally hierarchical auto-regressive model with multiple resolutions of discrete codes. In the first stage of our algorithm, we represent an image with a pyramid of codes using Hierarchically Quantized Variational AutoEncoder (HQ-VAE), which disentangles the information contained in the multi-level codes. For an example of two-level codes, we create two separate pathways to carry high-level coarse structures of input images using top codes while compensating for missing fine details by constructing a residual connection for bottom codes. An appropriate selection of resizing operations for code embedding maps enables top codes to capture maximal information within images and the first stage algorithm achieves better performance on both vector quantization and image generation. The second stage adopts Hierarchically Quantized Transformer (HQ-Transformer) to process a sequence of local pyramids, which consist of a single top code and its corresponding bottom codes. Contrary to other hierarchical models, we sample bottom codes in parallel by exploiting the conditional independence assumption on the bottom codes. This assumption is naturally harvested from our first-stage model, HQ-VAE, where the bottom code learns to describe local details. On class-conditional and text-conditional generation benchmarks, our model shows competitive performance to previous AR models in terms of fidelity of generated images while enjoying lighter computational budgets.

Periodic graphs are graphs consisting of repetitive local structures, such as crystal nets and polygon mesh. Their generative modeling has great potential in real-world applications such as material design and graphics synthesis. Classical models either rely on domain-specific predefined generation principles (e.g., in crystal net design), or follow geometry-based prescribed rules. Recently, deep generative models have shown great promise in automatically generating general graphs. However, their advancement into periodic graphs has not been well explored due to several key challenges in 1) maintaining graph periodicity; 2) disentangling local and global patterns; and 3) efficiency in learning repetitive patterns. To address them, this paper proposes Periodical-Graph Disentangled Variational Auto-encoder (PGD-VAE), a new deep generative model for periodic graphs that can automatically learn, disentangle, and generate local and global graph patterns. Specifically, we develop a new periodic graph encoder consisting of global-pattern encoder and local-pattern encoder that ensures to disentangle the representation into global and local semantics. We then propose a new periodic graph decoder consisting of local structure decoder, neighborhood decoder, and global structure decoder, as well as the assembler of their outputs that guarantees periodicity. Moreover, we design a new model learning objective that helps ensure the invariance of local-semantic representations for the graphs with the same local structure. Comprehensive experimental evaluations have been conducted to demonstrate the effectiveness of the proposed method.

**Point-M2AE: Multi-scale Masked Autoencoders for Hierarchical Point Cloud Pre-training**

Renrui Zhang · Ziyu Guo · Peng Gao · Rongyao Fang · Bin Zhao · Dong Wang · Yu Qiao · Hongsheng Li

Masked Autoencoders (MAE) have shown great potentials in self-supervised pre-training for language and 2D image transformers. However, it still remains an open question on how to exploit masked autoencoding for learning 3D representations of irregular point clouds. In this paper, we propose Point-M2AE, a strong Multi-scale MAE pre-training framework for hierarchical self-supervised learning of 3D point clouds. Unlike the standard transformer in MAE, we modify the encoder and decoder into pyramid architectures to progressively model spatial geometries and capture both fine-grained and high-level semantics of 3D shapes. For the encoder that downsamples point tokens by stages, we design a multi-scale masking strategy to generate consistent visible regions across scales, and adopt a local spatial self-attention mechanism during fine-tuning to focus on neighboring patterns. By multi-scale token propagation, the lightweight decoder gradually upsamples point tokens with complementary skip connections from the encoder, which further promotes the reconstruction from a global-to-local perspective. Extensive experiments demonstrate the state-of-the-art performance of Point-M2AE for 3D representation learning. With a frozen encoder after pre-training, Point-M2AE achieves 92.9% accuracy for linear SVM on ModelNet40, even surpassing some fully trained methods. By fine-tuning on downstream tasks, Point-M2AE achieves 86.43% accuracy on ScanObjectNN, +3.36% to the second-best, and largely benefits the few-shot classification, part segmentation and 3D object detection with the hierarchical pre-training scheme. Code is available at https://github.com/ZrrSkywalker/Point-M2AE.

**AutoST: Towards the Universal Modeling of Spatio-temporal Sequences**

Jianxin Li · Shuai Zhang · Hui Xiong · Haoyi Zhou

The analysis of spatio-temporal sequences plays an important role in many real-world applications, demanding a high model capacity to capture the interdependence among spatial and temporal dimensions. Previous studies provided separated network design in three categories: spatial first, temporal first, and spatio-temporal synchronous. However, the manually-designed heterogeneous models can hardly meet the spatio-temporal dependency capturing priority for various tasks. To address this, we proposed a universal modeling framework with three distinctive characteristics: (i) Attention-based network backbone, including S2T Layer (spatial first), T2S Layer (temporal first), and STS Layer (spatio-temporal synchronous). (ii) The universal modeling framework, named UniST, with a unified architecture that enables flexible modeling priorities with the proposed three different modules. (iii) An automatic search strategy, named AutoST, automatically searches the optimal spatio-temporal modeling priority by network architecture search. Extensive experiments on five real-world datasets demonstrate that UniST with any single type of our three proposed modules can achieve state-of-the-art performance. Furthermore, AutoST can achieve overwhelming performance with UniST.

**Egocentric Video-Language Pretraining**

Kevin Qinghong Lin · Jinpeng Wang · Mattia Soldan · Michael Wray · Rui Yan · Eric Z. XU · Difei Gao · Rong-Cheng Tu · Wenzhe Zhao · Weijie Kong · Chengfei Cai · WANG HongFa · Dima Damen · Bernard Ghanem · Wei Liu · Mike Zheng Shou

Video-Language Pretraining (VLP), which aims to learn transferable representation to advance a wide range of video-text downstream tasks, has recently received increasing attention. Best performing works rely on large-scale, 3rd-person video-text datasets, such as HowTo100M. In this work, we exploit the recently released Ego4D dataset to pioneer Egocentric VLP along three directions. (i) We create EgoClip, a 1st-person video-text pretraining dataset comprising 3.8M clip-text pairs well-chosen from Ego4D, covering a large variety of human daily activities. (ii) We propose a novel pretraining objective, dubbed EgoNCE, which adapts video-text contrastive learning to the egocentric domain by mining egocentric-aware positive and negative samples. (iii) We introduce EgoMCQ, a development benchmark that is close to EgoClip and hence can support effective validation and fast exploration of our design decisions in EgoClip and EgoNCE. Furthermore, we demonstrate strong performance on five egocentric downstream tasks across three datasets: video-text retrieval on EPIC-KITCHENS-100; action recognition on Charades-Ego; natural language query, moment query, and object state change classification on Ego4D challenge benchmarks. The dataset and code are available at https://github.com/showlab/EgoVLP.

**Learning Active Camera for Multi-Object Navigation**

Peihao Chen · Dongyu Ji · Kunyang Lin · Weiwen Hu · Wenbing Huang · Thomas Li · Mingkui Tan · Chuang Gan

Getting robots to navigate to multiple objects autonomously is essential yet difficult in robot applications. One of the key challenges is how to explore environments efficiently with camera sensors only. Existing navigation methods mainly focus on fixed cameras and few attempts have been made to navigate with active cameras. As a result, the agent may take a very long time to perceive the environment due to limited camera scope. In contrast, humans typically gain a larger field of view by looking around for a better perception of the environment. How to make robots perceive the environment as efficiently as humans is a fundamental problem in robotics. In this paper, we consider navigating to multiple objects more efficiently with active cameras. Specifically, we cast moving camera to a Markov Decision Process and reformulate the active camera problem as a reinforcement learning problem. However, we have to address two new challenges: 1) how to learn a good camera policy in complex environments and 2) how to coordinate it with the navigation policy. To address these, we carefully design a reward function to encourage the agent to explore more areas by moving camera actively. Moreover, we exploit human experience to infer a rule-based camera action to guide the learning process. Last, to better coordinate two kinds of policies, the camera policy takes navigation actions into account when making camera moving decisions. Experimental results show our camera policy consistently improves the performance of multi-object navigation over four baselines on two datasets.

**Maximum a posteriori natural scene reconstruction from retinal ganglion cells with deep denoiser priors**

Eric Wu · Nora Brackbill · Alexander Sher · Alan Litke · Eero Simoncelli · E.J. Chichilnisky

Visual information arriving at the retina is transmitted to the brain by signals in the optic nerve, and the brain must rely solely on these signals to make inferences about the visual world. Previous work has probed the content of these signals by directly reconstructing images from retinal activity using linear regression or nonlinear regression with neural networks. Maximum a posteriori (MAP) reconstruction using retinal encoding models and separately-trained natural image priors offers a more general and principled approach. We develop a novel method for approximate MAP reconstruction that combines a generalized linear model for retinal responses to light, including their dependence on spike history and spikes of neighboring cells, with the image prior implicitly embedded in a deep convolutional neural network trained for image denoising. We use this method to reconstruct natural images from ex vivo simultaneously-recorded spikes of hundreds of retinal ganglion cells uniformly sampling a region of the retina. The method produces reconstructions that match or exceed the state-of-the-art in perceptual similarity and exhibit additional fine detail, while using substantially fewer model parameters than previous approaches. The use of more rudimentary encoding models (a linear-nonlinear-Poisson cascade) or image priors (a 1/f spectral model) significantly reduces reconstruction performance, indicating the essential role of both components in achieving high-quality reconstructed images from the retinal signal.

**Assaying Out-Of-Distribution Generalization in Transfer Learning**

Florian Wenzel · Andrea Dittadi · Peter Gehler · Carl-Johann Simon-Gabriel · Max Horn · Dominik Zietlow · David Kernert · Chris Russell · Thomas Brox · Bernt Schiele · Bernhard Schölkopf · Francesco Locatello

Since out-of-distribution generalization is a generally ill-posed problem, various proxy targets (e.g., calibration, adversarial robustness, algorithmic corruptions, invariance across shifts) were studied across different research programs resulting in different recommendations. While sharing the same aspirational goal, these approaches have never been tested under the same experimental conditions on real data. In this paper, we take a unified view of previous work, highlighting message discrepancies that we address empirically, and providing recommendations on how to measure the robustness of a model and how to improve it. To this end, we collect 172 publicly available dataset pairs for training and out-of-distribution evaluation of accuracy, calibration error, adversarial attacks, environment invariance, and synthetic corruptions. We fine-tune over 31k networks, from nine different architectures in the many- and few-shot setting. Our findings confirm that in- and out-of-distribution accuracies tend to increase jointly, but show that their relation is largely dataset-dependent, and in general more nuanced and more complex than posited by previous, smaller scale studies.

We analyze graph smoothing with mean aggregation, where each node successively receives the average of the features of its neighbors. Indeed, it has quickly been observed that Graph Neural Networks (GNNs), which generally follow some variant of Message-Passing (MP) with repeated aggregation, may be subject to the oversmoothing phenomenon: by performing too many rounds of MP, the node features tend to converge to a non-informative limit. In the case of mean aggregation, for connected graphs, the node features become constant across the whole graph. At the other end of the spectrum, it is intuitively obvious that some MP rounds are necessary, but existing analyses do not exhibit both phenomena at once: beneficial ``finite'' smoothing and oversmoothing in the limit. In this paper, we consider simplified linear GNNs, and rigorously analyze two examples for which a finite number of mean aggregation steps provably improves the learning performance, before oversmoothing kicks in. We consider a latent space random graph model, where node features are partial observations of the latent variables and the graph contains pairwise relationships between them. We show that graph smoothing restores some of the lost information, up to a certain point, by two phenomena: graph smoothing shrinks non-principal directions in the data faster than principal ones, which is useful for regression, and shrinks nodes within communities faster than they collapse together, which improves classification.

**The Stability-Efficiency Dilemma: Investigating Sequence Length Warmup for Training GPT Models**

Conglong Li · Minjia Zhang · Yuxiong He

Recent works have demonstrated great success in pre-training large-scale autoregressive language models (e.g., GPT-3) on massive GPUs. To reduce the wall-clock training time, a common practice is to increase the batch size and learning rate. However, such practice is often brittle and leads to a so-called stability-efficiency dilemma: increasing the batch sizes and learning rates leads to better training efficiency but can also result in training instability, leading to poor generalization accuracy or failed runs. To better understand this phenomenon, we conduct an in-depth analysis on large-scale pre-training experiments replicating the GPT-2 model with public dataset. We find that there is a strong correlation between training instability and extreme values of gradient variance. We further identify that samples with long sequence lengths contribute to these extreme gradient variance values, especially at the beginning of the training, indicating that long sequence length can be a main source of training instability.Based on the analysis, we present a simple yet effective Sequence Length Warmup method that aims to solve the training stability-efficiency dilemma by avoiding extreme gradient variance values. Moreover, we present a lightweight tuning strategy that allows us to tune our method with just a small portion of the expensive full training. Experiments replicating GPT-2 models (117M and 1.5B) show that our approach enables stable training with 8x larger batch size and 4x larger learning rate, whereas the baseline approach struggles with training instability. To achieve the same or better zero-shot evaluation results, our method reduces the required number of training tokens and wall clock time by up to 2.2x and 3.7x, respectively. Experiments replicating GPT-3 model (125M) show that our approach enables stable training with 8x larger batch size and 40x larger learning rate, and retains 99\% of the zero-shot accuracy on 11 tasks using 10x less data and 17x less time compared to the original GPT-3 training recipe, while the baseline diverges under the same settings and only retain 95\% of accuracy under lower learning rate.

**Squeezeformer: An Efficient Transformer for Automatic Speech Recognition**

Sehoon Kim · Amir Gholami · Albert Shaw · Nicholas Lee · Karttikeya Mangalam · Jitendra Malik · Michael Mahoney · Kurt Keutzer

The recently proposed Conformer model has become the de facto backbone model for various downstream speech tasks based on its hybrid attention-convolution architecture that captures both local and global features. However, through a series of systematic studies, we find that the Conformer architecture’s design choices are not optimal. After re-examining the design choices for both the macro and micro-architecture of Conformer, we propose Squeezeformer which consistently outperforms the state-of-the-art ASR models under the same training schemes. In particular, for the macro-architecture, Squeezeformer incorporates (i) the Temporal U-Net structure which reduces the cost of the multi-head attention modules on long sequences, and (ii) a simpler block structure of multi-head attention or convolution modules followed up by feed-forward module instead of the Macaron structure proposed in Conformer. Furthermore, for the micro-architecture, Squeezeformer (i) simplifies the activations in the convolutional block, (ii) removes redundant Layer Normalization operations, and (iii) incorporates an efficient depthwise down-sampling layer to efficiently sub-sample the input signal. Squeezeformer achieves state-of-the-art results of 7.5%, 6.5%, and 6.0% word-error-rate (WER) on LibriSpeech test-other without external language models, which are 3.1%, 1.4%, and 0.6% better than Conformer-CTC with the same number of FLOPs. Our code is open-sourced and available online.

**GREED: A Neural Framework for Learning Graph Distance Functions**

Rishabh Ranjan · Siddharth Grover · Sourav Medya · Venkatesan Chakaravarthy · Yogish Sabharwal · Sayan Ranu

Similarity search in graph databases is one of the most fundamental operations in graph analytics. Among various distance functions, graph and subgraph edit distances (GED and SED respectively) are two of the most popular and expressive measures. Unfortunately, exact computations for both are NP-hard. To overcome this computational bottleneck, neural approaches to learn and predict edit distance in polynomial time have received much interest. While considerable progress has been made, there exist limitations that need to be addressed. First, the efficacy of an approximate distance function lies not only in its approximation accuracy, but also in the preservation of its properties. To elaborate, although GED is a metric, its neural approximations do not provide such a guarantee. This prohibits their usage in higher order tasks that rely on metric distance functions, such as clustering or indexing. Second, several existing frameworks for GED do not extend to SED due to SED being asymmetric. In this work, we design a novel siamese graph neural network called Greed, which through a carefully crafted inductive bias, learns GED and SED in a property-preserving manner. Through extensive experiments across $10$ real graph datasets containing up to $7$ million edges, we establish that Greed is not only more accurate than the state of the art, but also up to $3$ orders of magnitude faster. Even more significantly, due to preserving the triangle inequality, the generated embeddings are indexable and consequently, even in a CPU-only environment, Greed is up to $50$ times faster than GPU-powered computations of the closest baseline.

**Zeroth-Order Negative Curvature Finding: Escaping Saddle Points without Gradients**

Hualin Zhang · Huan Xiong · Bin Gu

We consider escaping saddle points of nonconvex problems where only the function evaluations can be accessed. Although a variety of works have been proposed, the majority of them require either second or first-order information, and only a few of them have exploited zeroth-order methods, particularly the technique of negative curvature finding with zeroth-order methods which has been proven to be the most efficient method for escaping saddle points. To fill this gap, in this paper, we propose two zeroth-order negative curvature finding frameworks that can replace Hessian-vector product computations without increasing the iteration complexity. We apply the proposed frameworks to ZO-GD, ZO-SGD, ZO-SCSG, ZO-SPIDER and prove that these ZO algorithms can converge to $(\epsilon,\delta)$-approximate second-order stationary points with less query complexity compared with prior zeroth-order works for finding local minima.

**Does Momentum Change the Implicit Regularization on Separable Data?**

Bohan Wang · Qi Meng · Huishuai Zhang · Ruoyu Sun · Wei Chen · Zhi-Ming Ma · Tie-Yan Liu

The momentum acceleration technique is widely adopted in many optimization algorithms. However, there is no theoretical answer on how the momentum affects the generalization performance of the optimization algorithms. This paper studies this problem by analyzing the implicit regularization of momentum-based optimization. We prove that on the linear classification problem with separable data and exponential-tailed loss, gradient descent with momentum (GDM) converges to the $L^2$ max-margin solution, which is the same as vanilla gradient descent. That means gradient descent with momentum acceleration still converges to a low-complexity model, which guarantees their generalization. We then analyze the stochastic and adaptive variants of GDM (i.e., SGDM and deterministic Adam) and show they also converge to the $L^2$ max-margin solution. Technically, the implicit regularization of SGDM is established based on a novel convergence analysis of SGDM under a general noise condition called affine noise variance condition. To the best of our knowledge, we are the first to derive SGDM’s convergence under such an assumption. Numerical experiments are conducted to support our theoretical results.

**Lower Bounds on Randomly Preconditioned Lasso via Robust Sparse Designs**

Jonathan Kelner · Frederic Koehler · Raghu Meka · Dhruv Rohatgi

Sparse linear regression with ill-conditioned Gaussian random covariates is widely believed to exhibit a statistical/computational gap, but there is surprisingly little formal evidence for this belief. Recent work has shown that, for certain covariance matrices, the broad class of Preconditioned Lasso programs provably cannot succeed on polylogarithmically sparse signals with a sublinear number of samples. However, this lower bound only holds against deterministic preconditioners, and in many contexts randomization is crucial to the success of preconditioners. We prove a stronger lower bound that rules out randomized preconditioners. For an appropriate covariance matrix, we construct a single signal distribution on which any invertibly-preconditioned Lasso program fails with high probability, unless it receives a linear number of samples. Surprisingly, at the heart of our lower bound is a new robustness result in compressed sensing. In particular, we study recovering a sparse signal when a few measurements can be erased adversarially. To our knowledge, this natural question has not been studied before for sparse measurements. We surprisingly show that standard sparse Bernoulli measurements are almost-optimally robust to adversarial erasures: if $b$ measurements are erased, then all but $O(b)$ of the coordinates of the signal are identifiable.

**Robust On-Policy Sampling for Data-Efficient Policy Evaluation in Reinforcement Learning**

Rujie Zhong · Duohan Zhang · Lukas Schäfer · Stefano Albrecht · Josiah Hanna

Reinforcement learning (RL) algorithms are often categorized as either on-policy or off-policy depending on whether they use data from a target policy of interest or from a different behavior policy. In this paper, we study a subtle distinction between on-policy data and on-policy sampling in the context of the RL sub-problem of policy evaluation. We observe that on-policy sampling may fail to match the expected distribution of on-policy data after observing only a finite number of trajectories and this failure hinders data-efficient policy evaluation. Towards improved data-efficiency, we show how non-i.i.d., off-policy sampling can produce data that more closely matches the expected on-policy data distribution and consequently increases the accuracy of the Monte Carlo estimator for policy evaluation. We introduce a method called Robust On-Policy Sampling and demonstrate theoretically and empirically that it produces data that converges faster to the expected on-policy distribution compared to on-policy sampling. Empirically, we show that this faster convergence leads to lower mean squared error policy value estimates.

**Redundant representations help generalization in wide neural networks**

Diego Doimo · Aldo Glielmo · Sebastian Goldt · Alessandro Laio

Deep neural networks (DNNs) defy the classical bias-variance trade-off: adding parameters to a DNN that interpolates its training data will typically improve its generalization performance. Explaining the mechanism behind this ``benign overfitting'' in deep networks remains an outstanding challenge. Here, we study the last hidden layer representations of various state-of-the-art convolutional neural networks and find that if the last hidden representation is wide enough, its neurons tend to split into groups that carry identical information and differ from each other only by statistically independent noise. The number of such groups increases linearly with the width of the layer, but only if the width is above a critical value. We show that redundant neurons appear only when the training is regularized and the training error is zero.

Explaining the behavior of AI systems is an important problem that, in practice, is generally avoided. While the XAI community has been developing an abundance of techniques, most incur a set of costs that the wider deep learning community has been unwilling to pay in most situations. We take a pragmatic view of the issue, and define a set of desiderata that capture both the ambitions of XAI and the practical constraints of deep learning. We describe an effective way to satisfy all the desiderata: train the AI system to build a causal model of itself. We develop an instance of this solution for Deep RL agents: Causal Self-Talk. CST operates by training the agent to communicate with itself across time. We implement this method in a simulated 3D environment, and show how it enables agents to generate faithful and semantically-meaningful explanations of their own behavior. Beyond explanations, we also demonstrate that these learned models provide new ways of building semantic control interfaces to AI systems.

**Learn what matters: cross-domain imitation learning with task-relevant embeddings**

Tim Franzmeyer · Philip Torr · João Henriques

We study how an autonomous agent learns to perform a task from demonstrations in a different domain, such as a different environment or different agent. Such cross-domain imitation learning is required to, for example, train an artificial agent from demonstrations of a human expert. We propose a scalable framework that enables cross-domain imitation learning without access to additional demonstrations or further domain knowledge. We jointly train the learner agent's policy and learn a mapping between the learner and expert domains with adversarial training. We effect this by using a mutual information criterion to find an embedding of the expert's state space that contains task-relevant information and is invariant to domain specifics. This step significantly simplifies estimating the mapping between the learner and expert domains and hence facilitates end-to-end learning. We demonstrate successful transfer of policies between considerably different domains, without extra supervision such as additional demonstrations, and in situations where other methods fail.

**Learning to Compare Nodes in Branch and Bound with Graph Neural Networks**

Abdel Ghani Labassi · Didier Chetelat · Andrea Lodi

Branch-and-bound approaches in integer programming require ordering portions of the space to explore next, a problem known as node comparison. We propose a new siamese graph neural network model to tackle this problem, where the nodes are represented as bipartite graphs with attributes. Similar to prior work, we train our model to imitate a diving oracle that plunges towards the optimal solution. We evaluate our method by solving the instances in a plain framework where the nodes are explored according to their rank. On three NP-hard benchmarks chosen to be particularly primal-difficult, our approach leads to faster solving and smaller branch- and-bound trees than the default ranking function of the open-source solver SCIP, as well as competing machine learning methods. Moreover, these results generalize to instances larger than used for training. Code for reproducing the experiments can be found at https://github.com/ds4dm/learn2comparenodes.

**MoCoDA: Model-based Counterfactual Data Augmentation**

Silviu Pitis · Elliot Creager · Ajay Mandlekar · Animesh Garg

The number of states in a dynamic process is exponential in the number of objects, making reinforcement learning (RL) difficult in complex, multi-object domains. For agents to scale to the real world, they will need to react to and reason about unseen combinations of objects. We argue that the ability to recognize and use local factorization in transition dynamics is a key element in unlocking the power of multi-object reasoning. To this end, we show that (1) known local structure in the environment transitions is sufficient for an exponential reduction in the sample complexity of training a dynamics model, and (2) a locally factored dynamics model provably generalizes out-of-distribution to unseen states and actions. Knowing the local structure also allows us to predict which unseen states and actions this dynamics model will generalize to. We propose to leverage these observations in a novel Model-based Counterfactual Data Augmentation (MoCoDA) framework. MoCoDA applies a learned locally factored dynamics model to an augmented distribution of states and actions to generate counterfactual transitions for RL. MoCoDA works with a broader set of local structures than prior work and allows for direct control over the augmented training distribution. We show that MoCoDA enables RL agents to learn policies that generalize to unseen states and actions. We use MoCoDA to train an offline RL agent to solve an out-of-distribution robotics manipulation task on which standard offline RL algorithms fail.

**Subsidiary Prototype Alignment for Universal Domain Adaptation**

Jogendra Nath Kundu · Suvaansh Bhambri · Akshay R Kulkarni · Hiran Sarkar · Varun Jampani · Venkatesh Babu R

Universal Domain Adaptation (UniDA) deals with the problem of knowledge transfer between two datasets with domain-shift as well as category-shift. The goal is to categorize unlabeled target samples, either into one of the "known" categories or into a single "unknown" category. A major problem in UniDA is negative transfer, i.e. misalignment of "known" and "unknown" classes. To this end, we first uncover an intriguing tradeoff between negative-transfer-risk and domain-invariance exhibited at different layers of a deep network. It turns out we can strike a balance between these two metrics at a mid-level layer. Towards designing an effective framework based on this insight, we draw motivation from Bag-of-visual-Words (BoW). Word-prototypes in a BoW-like representation of a mid-level layer would represent lower-level visual primitives that are likely to be unaffected by the category-shift in the high-level features. We develop modifications that encourage learning of word-prototypes followed by word-histogram based classification. Following this, subsidiary prototype-space alignment (SPA) can be seen as a closed-set alignment problem, thereby avoiding negative transfer. We realize this with a novel word-histogram-related pretext task to enable closed-set SPA, operating in conjunction with goal task UniDA. We demonstrate the efficacy of our approach on top of existing UniDA techniques, yielding state-of-the-art performance across three standard UniDA and Open-Set DA object recognition benchmarks.

**A Fast Post-Training Pruning Framework for Transformers**

Woosuk Kwon · Sehoon Kim · Michael Mahoney · Joseph Hassoun · Kurt Keutzer · Amir Gholami

Pruning is an effective way to reduce the huge inference cost of Transformer models. However, prior work on pruning Transformers requires retraining the models. This can add high training cost and high complexity to model deployment, making it difficult to use in many practical situations. To address this, we propose a fast post-training pruning framework for Transformers that does not require any retraining. Given a resource constraint and a sample dataset, our framework automatically prunes the Transformer model using structured sparsity methods. To retain high accuracy without retraining, we introduce three novel techniques: (i) a lightweight mask search algorithm that finds which heads and filters to prune based on the Fisher information; (ii) mask rearrangement that complements the search algorithm; and (iii) mask tuning that reconstructs the output activations for each layer. We apply our method to BERT-base and DistilBERT, and we evaluate its effectiveness on GLUE and SQuAD benchmarks. Our framework achieves up to 2.0x reduction in FLOPs and 1.56x speedup in inference latency, while maintaining < 1% loss in accuracy. Importantly, our framework prunes Transformers in less than 3 minutes on a single GPU, which is over two orders of magnitude faster than existing pruning approaches that retrain the models.

**Dynamic Inverse Reinforcement Learning for Characterizing Animal Behavior**

Zoe Ashwood · Aditi Jha · Jonathan Pillow

Understanding decision-making is a core goal in both neuroscience and psychology, and computational models have often been helpful in the pursuit of this goal. While many models have been developed for characterizing behavior in binary decision-making and bandit tasks, comparatively little work has focused on animal decision-making in more complex tasks, such as navigation through a maze. Inverse reinforcement learning (IRL) is a promising approach for understanding such behavior, as it aims to infer the unknown reward function of an agent from its observed trajectories through state space. However, IRL has yet to be widely applied in neuroscience. One potential reason for this is that existing IRL frameworks assume that an agent's reward function is fixed over time. To address this shortcoming, we introduce dynamic inverse reinforcement learning (DIRL), a novel IRL framework that allows for time-varying intrinsic rewards. Our method parametrizes the unknown reward function as a time-varying linear combination of spatial reward maps (which we refer to as "goal maps"). We develop an efficient inference method for recovering this dynamic reward function from behavioral data. We demonstrate DIRL in simulated experiments and then apply it to a dataset of mice exploring a labyrinth. Our method returns interpretable reward functions for two separate cohorts of mice, and provides a novel characterization of exploratory behavior. We expect DIRL to have broad applicability in neuroscience, and to facilitate the design of biologically-inspired reward functions for training artificial agents.

**NeuPhysics: Editable Neural Geometry and Physics from Monocular Videos**

Yi-Ling Qiao · Alexander Gao · Ming Lin

We present a method for learning 3D geometry and physics parameters of a dynamic scene from only a monocular RGB video input. To decouple the learning of underlying scene geometry from dynamic motion, we represent the scene as a time-invariant signed distance function (SDF) which serves as a reference frame, along with a time-conditioned deformation field. We further bridge this neural geometry representation with a differentiable physics simulator by designing a two-way conversion between the neural field and its corresponding hexahedral mesh, enabling us to estimate physics parameters from the source video by minimizing a cycle consistency loss. Our method also allows a user to interactively edit 3D objects from the source video by modifying the recovered hexahedral mesh, and propagating the operation back to the neural field representation. Experiments show that our method achieves superior mesh and video reconstruction of dynamic scenes compared to competing Neural Field approaches, and we provide extensive examples which demonstrate its ability to extract useful 3D representations from videos captured with consumer-grade cameras.

**Hyper-Representations as Generative Models: Sampling Unseen Neural Network Weights**

Konstantin Schürholt · Boris Knyazev · Xavier Giró-i-Nieto · Damian Borth

Learning representations of neural network weights given a model zoo is an emerg- ing and challenging area with many potential applications from model inspection, to neural architecture search or knowledge distillation. Recently, an autoencoder trained on a model zoo was able to learn a hyper-representation, which captures intrinsic and extrinsic properties of the models in the zoo. In this work, we ex- tend hyper-representations for generative use to sample new model weights. We propose layer-wise loss normalization which we demonstrate is key to generate high-performing models and several sampling methods based on the topology of hyper-representations. The models generated using our methods are diverse, per- formant and capable to outperform strong baselines as evaluated on several down- stream tasks: initialization, ensemble sampling and transfer learning. Our results indicate the potential of knowledge aggregation from model zoos to new models via hyper-representations thereby paving the avenue for novel research directions.

**DeepMed: Semiparametric Causal Mediation Analysis with Debiased Deep Learning**

Siqi Xu · Lin Liu · Zhonghua Liu

Causal mediation analysis can unpack the black box of causality and is therefore a powerful tool for disentangling causal pathways in biomedical and social sciences, and also for evaluating machine learning fairness. To reduce bias for estimating Natural Direct and Indirect Effects in mediation analysis, we propose a new method called DeepMed that uses deep neural networks (DNNs) to cross-fit the infinite-dimensional nuisance functions in the efficient influence functions. We obtain novel theoretical results that our DeepMed method (1) can achieve semiparametric efficiency bound without imposing sparsity constraints on the DNN architecture and (2) can adapt to certain low dimensional structures of the nuisance functions, significantly advancing the existing literature on DNN-based semiparametric causal inference. Extensive synthetic experiments are conducted to support our findings and also expose the gap between theory and practice. As a proof of concept, we apply DeepMed to analyze two real datasets on machine learning fairness and reach conclusions consistent with previous findings.

**Power and limitations of single-qubit native quantum neural networks**

Zhan Yu · Hongshun Yao · Mujin Li · Xin Wang

Quantum neural networks (QNNs) have emerged as a leading strategy to establish applications in machine learning, chemistry, and optimization. While the applications of QNN have been widely investigated, its theoretical foundation remains less understood. In this paper, we formulate a theoretical framework for the expressive ability of data re-uploading quantum neural networks that consist of interleaved encoding circuit blocks and trainable circuit blocks. First, we prove that single-qubit quantum neural networks can approximate any univariate function by mapping the model to a partial Fourier series. We in particular establish the exact correlations between the parameters of the trainable gates and the Fourier coefficients, resolving an open problem on the universal approximation property of QNN. Second, we discuss the limitations of single-qubit native QNNs on approximating multivariate functions by analyzing the frequency spectrum and the flexibility of Fourier coefficients. We further demonstrate the expressivity and limitations of single-qubit native QNNs via numerical experiments. We believe these results would improve our understanding of QNNs and provide a helpful guideline for designing powerful QNNs for machine learning tasks.

**SHAQ: Incorporating Shapley Value Theory into Multi-Agent Q-Learning**

Jianhong Wang · Yuan Zhang · Yunjie Gu · Tae-Kyun Kim

Value factorisation is a useful technique for multi-agent reinforcement learning (MARL) in global reward game, however, its underlying mechanism is not yet fully understood. This paper studies a theoretical framework for value factorisation with interpretability via Shapley value theory. We generalise Shapley value to Markov convex game called Markov Shapley value (MSV) and apply it as a value factorisation method in global reward game, which is obtained by the equivalence between the two games. Based on the properties of MSV, we derive Shapley-Bellman optimality equation (SBOE) to evaluate the optimal MSV, which corresponds to an optimal joint deterministic policy. Furthermore, we propose Shapley-Bellman operator (SBO) that is proved to solve SBOE. With a stochastic approximation and some transformations, a new MARL algorithm called Shapley Q-learning (SHAQ) is established, the implementation of which is guided by the theoretical results of SBO and MSV. We also discuss the relationship between SHAQ and relevant value factorisation methods. In the experiments, SHAQ exhibits not only superior performances on all tasks but also the interpretability that agrees with the theoretical analysis. The implementation of this paper is placed on https://github.com/hsvgbkhgbv/shapley-q-learning.

**Heatmap Distribution Matching for Human Pose Estimation**

Haoxuan Qu · Li Xu · Yujun Cai · Lin Geng Foo · Jun Liu

For tackling the task of 2D human pose estimation, the great majority of the recent methods regard this task as a heatmap estimation problem, and optimize the heatmap prediction using the Gaussian-smoothed heatmap as the optimization objective and using the pixel-wise loss (e.g. MSE) as the loss function. In this paper, we show that optimizing the heatmap prediction in such a way, the model performance of body joint localization, which is the intrinsic objective of this task, may not be consistently improved during the optimization process of the heatmap prediction. To address this problem, from a novel perspective, we propose to formulate the optimization of the heatmap prediction as a distribution matching problem between the predicted heatmap and the dot annotation of the body joint directly. By doing so, our proposed method does not need to construct the Gaussian-smoothed heatmap and can achieve a more consistent model performance improvement during the optimization of the heatmap prediction. We show the effectiveness of our proposed method through extensive experiments on the COCO dataset and the MPII dataset.

**Tensor Program Optimization with Probabilistic Programs**

Junru Shao · Xiyou Zhou · Siyuan Feng · Bohan Hou · Ruihang Lai · Hongyi Jin · Wuwei Lin · Masahiro Masuda · Cody Hao Yu · Tianqi Chen

Automatic optimization for tensor programs becomes increasingly important as we deploy deep learning in various environments, and efficient optimization relies on a rich search space and effective search. Most existing efforts adopt a search space which lacks the ability to efficiently enable domain experts to grow the search space. This paper introduces MetaSchedule, a domain-specific probabilistic programming language abstraction to construct a rich search space of tensor programs. Our abstraction allows domain experts to analyze the program, and easily propose stochastic choices in a modular way to compose program transformation accordingly. We also build an end-to-end learning-driven framework to find an optimized program for a given search space. Experimental results show that MetaSchedule can cover the search space used in the state-of-the-art tensor program optimization frameworks in a modular way. Additionally, it empowers domain experts to conveniently grow the search space and modularly enhance the system, which brings 48% speedup on end-to-end deep learning workloads.

**Skills Regularized Task Decomposition for Multi-task Offline Reinforcement Learning**

Minjong Yoo · SangWoo Cho · Honguk Woo

Reinforcement learning (RL) with diverse offline datasets can have the advantage of leveraging the relation of multiple tasks and the common skills learned across those tasks, hence allowing us to deal with real-world complex problems efficiently in a data-driven way. In offline RL where only offline data is used and online interaction with the environment is restricted, it is yet difficult to achieve the optimal policy for multiple tasks, especially when the data quality varies for the tasks. In this paper, we present a skill-based multi-task RL technique on heterogeneous datasets that are generated by behavior policies of different quality. To learn the shareable knowledge across those datasets effectively, we employ a task decomposition method for which common skills are jointly learned and used as guidance to reformulate a task in shared and achievable subtasks. In this joint learning, we use Wasserstein Auto-Encoder (WAE) to represent both skills and tasks on the same latent space and use the quality-weighted loss as a regularization term to induce tasks to be decomposed into subtasks that are more consistent with high-quality skills than others. To improve the performance of offline RL agents learned on the latent space, we also augment datasets with imaginary trajectories relevant to high-quality skills for each task. Through experiments, we show that our multi-task offline RL approach is robust to different-quality datasets and it outperforms other state-of-the-art algorithms for several robotic manipulation tasks and drone navigation tasks.

**Benign Overfitting in Two-layer Convolutional Neural Networks**

Yuan Cao · Zixiang Chen · Misha Belkin · Quanquan Gu

Modern neural networks often have great expressive power and can be trained to overfit the training data, while still achieving a good test performance. This phenomenon is referred to as “benign overfitting”. Recently, there emerges a line of works studying “benign overfitting” from the theoretical perspective. However, they are limited to linear models or kernel/random feature models, and there is still a lack of theoretical understanding about when and how benign overfitting occurs in neural networks. In this paper, we study the benign overfitting phenomenon in training a two-layer convolutional neural network (CNN). We show that when the signal-to-noise ratio satisfies a certain condition, a two-layer CNN trained by gradient descent can achieve arbitrarily small training and test loss. On the other hand, when this condition does not hold, overfitting becomes harmful and the obtained CNN can only achieve a constant level test loss. These together demonstrate a sharp phase transition between benign overfitting and harmful overfitting, driven by the signal-to-noise ratio. To the best of our knowledge, this is the first work that precisely characterizes the conditions under which benign overfitting can occur in training convolutional neural networks.

**Task Discovery: Finding the Tasks that Neural Networks Generalize on**

Andrei Atanov · Andrei Filatov · Teresa Yeo · Ajay Sohmshetty · Amir Zamir

When developing deep learning models, we usually decide what task we want to solve then search for a model that generalizes well on the task. An intriguing question would be: what if, instead of fixing the task and searching in the model space, we fix the model and search in the task space? Can we find tasks that the model generalizes on? How do they look, or do they indicate anything? These are the questions we address in this paper. We propose a task discovery framework that automatically finds examples of such tasks via optimizing a generalization-based quantity called agreement score. We demonstrate that one set of images can give rise to many tasks on which neural networks generalize well. These tasks are a reflection of the inductive biases of the learning framework and the statistical patterns present in the data, thus they can make a useful tool for analyzing the neural networks and their biases. As an example, we show that the discovered tasks can be used to automatically create ''adversarial train-test splits'' which make a model fail at test time, without changing the pixels or labels, but by only selecting how the datapoints should be split between the train and test sets. We end with a discussion on human-interpretability of the discovered tasks.

**Retrieve, Reason, and Refine: Generating Accurate and Faithful Patient Instructions**

Fenglin Liu · Bang Yang · Chenyu You · Xian Wu · Shen Ge · Zhangdaihong Liu · Xu Sun · Yang Yang · David Clifton

The "Patient Instruction" (PI), which contains critical instructional information provided both to carers and to the patient at the time of discharge, is essential for the patient to manage their condition outside hospital. An accurate and easy-to-follow PI can improve the self-management of patients which can in turn reduce hospital readmission rates. However, writing an appropriate PI can be extremely time consuming for physicians, and is subject to being incomplete or error-prone for (potentially overworked) physicians. Therefore, we propose a new task that can provide an objective means of avoiding incompleteness, while reducing clinical workload: the automatic generation of the PI, which is imagined as being a document that the clinician can review, modify, and approve as necessary (rather than taking the human "out of the loop"). We build a benchmark clinical dataset and propose the Re$^3$Writer, which imitates the working patterns of physicians to first retrieve related working experience from historical PIs written by physicians, then reason related medical knowledge. Finally, it refines the retrieved working experience and reasoned medical knowledge to extract useful information, which is used to generate the PI for previously-unseen patient according to their health records during hospitalization. Our experiments show that, using our method, the performance of 6 different models can be substantially boosted across all metrics, with up to 20%, 11%, and 19% relative improvements in BLEU-4, ROUGE-L, and METEOR, respectively. Meanwhile, we show results from human evaluations to measure the effectiveness in terms of its usefulness for clinical practice. The code is available at https://github.com/AI-in-Health/Patient-Instructions.

**NUWA-Infinity: Autoregressive over Autoregressive Generation for Infinite Visual Synthesis**

Jian Liang · Chenfei Wu · Xiaowei Hu · Zhe Gan · Jianfeng Wang · Lijuan Wang · Zicheng Liu · Yuejian Fang · Nan Duan

Infinite visual synthesis aims to generate high-resolution images, long-duration videos, and even visual generation of infinite size. Some recent work tried to solve this task by first dividing data into processable patches and then training the models on them without considering the dependencies between patches. However, since they fail to model global dependencies between patches, the quality and consistency of the generation can be limited. To address this issue, we propose NUWA-Infinity, a patch-level \emph{``render-and-optimize''} strategy for infinite visual synthesis. Given a large image or a long video, NUWA-Infinity first splits it into non-overlapping patches and uses the ordered patch chain as a complete training instance, a rendering model autoregressively predicts each patch based on its contexts. Once a patch is predicted, it is optimized immediately and its hidden states are saved as contexts for the next \emph{``render-and-optimize''} process. This brings two advantages: ($i$) The autoregressive rendering process with information transfer between contexts provides an implicit global probabilistic distribution modeling; ($ii$) The timely optimization process alleviates the optimization stress of the model and helps convergence. Based on the above designs, NUWA-Infinity shows a strong synthesis ability on high-resolution images and long-duration videos. The homepage link is \url{https://nuwa-infinity.microsoft.com}.

**MORA: Improving Ensemble Robustness Evaluation with Model Reweighing Attack**

yunrui yu · Xitong Gao · Cheng-Zhong Xu

Adversarial attacks can deceive neural networks by adding tiny perturbations to their input data. Ensemble defenses, which are trained to minimize attack transferability among sub-models, offer a promising research direction to improve robustness against such attacks while maintaining a high accuracy on natural inputs. We discover, however, that recent state-of-the-art (SOTA) adversarial attack strategies cannot reliably evaluate ensemble defenses, sizeably overestimating their robustness. This paper identifies the two factors that contribute to this behavior. First, these defenses form ensembles that are notably difficult for existing gradient-based method to attack, due to gradient obfuscation. Second, ensemble defenses diversify sub-model gradients, presenting a challenge to defeat all sub-models simultaneously, simply summing their contributions may counteract the overall attack objective; yet, we observe that ensemble may still be fooled despite most sub-models being correct. We therefore introduce MORA, a model-reweighing attack to steer adversarial example synthesis by reweighing the importance of sub-model gradients. MORA finds that recent ensemble defenses all exhibit varying degrees of overestimated robustness. Comparing it against recent SOTA white-box attacks, it can converge orders of magnitude faster while achieving higher attack success rates across all ensemble models examined with three different ensemble modes (i.e, ensembling by either softmax, voting or logits). In particular, most ensemble defenses exhibit near or exactly $0\%$ robustness against MORA with $\ell^\infty$ perturbation within $0.02$ on CIFAR-10, and $0.01$ on CIFAR-100. We make MORA open source with reproducible results and pre-trained models; and provide a leaderboard of ensemble defenses under various attack strategies.

**Unsupervised Representation Learning from Pre-trained Diffusion Probabilistic Models**

Zijian Zhang · Zhou Zhao · Zhijie Lin

Diffusion Probabilistic Models (DPMs) have shown a powerful capacity of generating high-quality image samples. Recently, diffusion autoencoders (Diff-AE) have been proposed to explore DPMs for representation learning via autoencoding. Their key idea is to jointly train an encoder for discovering meaningful representations from images and a conditional DPM as the decoder for reconstructing images. Considering that training DPMs from scratch will take a long time and there have existed numerous pre-trained DPMs, we propose \textbf{P}re-trained \textbf{D}PM \textbf{A}uto\textbf{E}ncoding (\textbf{PDAE}), a general method to adapt existing pre-trained DPMs to the decoders for image reconstruction, with better training efficiency and performance than Diff-AE. Specifically, we find that the reason that pre-trained DPMs fail to reconstruct an image from its latent variables is due to the information loss of forward process, which causes a gap between their predicted posterior mean and the true one. From this perspective, the classifier-guided sampling method can be explained as computing an extra mean shift to fill the gap, reconstructing the lost class information in samples. These imply that the gap corresponds to the lost information of the image, and we can reconstruct the image by filling the gap. Drawing inspiration from this, we employ a trainable model to predict a mean shift according to encoded representation and train it to fill as much gap as possible, in this way, the encoder is forced to learn as much information as possible from images to help the filling. By reusing a part of network of pre-trained DPMs and redesigning the weighting scheme of diffusion loss, PDAE can learn meaningful representations from images efficiently. Extensive experiments demonstrate the effectiveness, efficiency and flexibility of PDAE.

**MissDAG: Causal Discovery in the Presence of Missing Data with Continuous Additive Noise Models**

Erdun Gao · Ignavier Ng · Mingming Gong · Li Shen · Wei Huang · Tongliang Liu · Kun Zhang · Howard Bondell

State-of-the-art causal discovery methods usually assume that the observational data is complete. However, the missing data problem is pervasive in many practical scenarios such as clinical trials, economics, and biology. One straightforward way to address the missing data problem is first to impute the data using off-the-shelf imputation methods and then apply existing causal discovery methods. However, such a two-step method may suffer from suboptimality, as the imputation algorithm may introduce bias for modeling the underlying data distribution. In this paper, we develop a general method, which we call MissDAG, to perform causal discovery from data with incomplete observations. Focusing mainly on the assumptions of ignorable missingness and the identifiable additive noise models (ANMs), MissDAG maximizes the expected likelihood of the visible part of observations under the expectation-maximization (EM) framework. In the E-step, in cases where computing the posterior distributions of parameters in closed-form is not feasible, Monte Carlo EM is leveraged to approximate the likelihood. In the M-step, MissDAG leverages the density transformation to model the noise distributions with simpler and specific formulations by virtue of the ANMs and uses a likelihood-based causal discovery algorithm with directed acyclic graph constraint. We demonstrate the flexibility of MissDAG for incorporating various causal discovery algorithms and its efficacy through extensive simulations and real data experiments.

**Domain Adaptation under Open Set Label Shift**

Saurabh Garg · Sivaraman Balakrishnan · Zachary Lipton

We introduce the problem of domain adaptation under Open Set Label Shift (OSLS), where the label distribution can change arbitrarily and a new class may arrive during deployment, but the class-conditional distributions $p(x|y)$ are domain-invariant. OSLS subsumes domain adaptation under label shift and Positive-Unlabeled (PU) learning. The learner's goals here are two-fold: (a) estimate the target label distribution, including the novel class; and (b) learn a target classifier. First, we establish the necessary and sufficient for identifying these quantities. Second, motivated by advances in label shift and PU learning, we propose practical methods for both tasks that leverage black-box predictors. Unlike typical Open Set Domain Adaptation (OSDA) problems, which tend to be ill-posed and amenable only to heuristics, OSLS offers a well-posed problem amenable to more principled machinery. Experiments across numerous semi-synthetic benchmarks on vision, language, and medical datasets demonstrate that our methods consistently outperform OSDA baselines, achieving $10$--$25\%$ improvements in target domain accuracy. Finally, we analyze the proposed methods, establishing finite-sample convergence to the true label marginal and convergence to optimal classifier for linear models in a Gaussian setup. Code is available at https://github.com/acmi-lab/Open-Set-Label-Shift.

Data poisoning considers an adversary that distorts the training set of machine learning algorithms for malicious purposes. In this work, we bring to light one conjecture regarding the fundamentals of data poisoning, which we call the Lethal Dose Conjecture. The conjecture states: If $n$ clean training samples are needed for accurate predictions, then in a size-$N$ training set, only $\Theta(N/n)$ poisoned samples can be tolerated while ensuring accuracy. Theoretically, we verify this conjecture in multiple cases. We also offer a more general perspective of this conjecture through distribution discrimination. Deep Partition Aggregation (DPA) and its extension, Finite Aggregation (FA) are recent approaches for provable defenses against data poisoning, where they predict through the majority vote of many base models trained from different subsets of training set using a given learner. The conjecture implies that both DPA and FA are (asymptotically) optimal---if we have the most data-efficient learner, they can turn it into one of the most robust defenses against data poisoning. This outlines a practical approach to developing stronger defenses against poisoning via finding data-efficient learners. Empirically, as a proof of concept, we show that by simply using different data augmentations for base learners, we can respectively double and triple the certified robustness of DPA on CIFAR-10 and GTSRB without sacrificing accuracy.

**Emergent Communication: Generalization and Overfitting in Lewis Games**

Mathieu Rita · Corentin Tallec · Paul Michel · Jean-Bastien Grill · Olivier Pietquin · Emmanuel Dupoux · Florian Strub

Lewis signaling games are a class of simple communication games for simulating the emergence of language. In these games, two agents must agree on a communication protocol in order to solve a cooperative task. Previous work has shown that agents trained to play this game with reinforcement learning tend to develop languages that display undesirable properties from a linguistic point of view (lack of generalization, lack of compositionality, etc). In this paper, we aim to provide better understanding of this phenomenon by analytically studying the learning problem in Lewis games. As a core contribution, we demonstrate that the standard objective in Lewis games can be decomposed in two components: a co-adaptation loss and an information loss. This decomposition enables us to surface two potential sources of overfitting, which we show may undermine the emergence of a structured communication protocol. In particular, when we control for overfitting on the co-adaptation loss, we recover desired properties in the emergent languages: they are more compositional and generalize better.

Neural networks have shown great predictive power when applied to unstructured data such as images and natural languages. The Bayesian neural network captures the uncertainty of prediction by computing the posterior distribution of the model parameters. In this paper, we show that the Bayesian neural network with spikeand-slab prior has posterior consistency with a near minimax optimal convergence rate when the true regression function belongs to the Besov space. The spikeand-slab prior is adaptive to the smoothness of the regression function and the posterior convergence rate does not change even when the smoothness of the regression function is unknown. We also consider the shrinkage prior, which is computationally more feasible than the spike-and-slab prior, and show that it has the same posterior convergence rate as the spike-and-slab prior.

**On Uncertainty, Tempering, and Data Augmentation in Bayesian Classification**

Sanyam Kapoor · Wesley Maddox · Pavel Izmailov · Andrew Wilson

Aleatoric uncertainty captures the inherent randomness of the data, such as measurement noise. In Bayesian regression, we often use a Gaussian observation model, where we control the level of aleatoric uncertainty with a noise variance parameter. By contrast, for Bayesian classification we use a categorical distribution with no mechanism to represent our beliefs about aleatoric uncertainty. Our work shows that explicitly accounting for aleatoric uncertainty significantly improves the performance of Bayesian neural networks. We note that many standard benchmarks, such as CIFAR-10, have essentially no aleatoric uncertainty. Moreover, we show that data augmentation in approximate inference softens the likelihood, leading to underconfidence and misrepresenting our beliefs about aleatoric uncertainty. Accordingly, we find that a cold posterior, tempered by a power greater than one, often more honestly reflects our beliefs about aleatoric uncertainty than no tempering --- providing an explicit link between data augmentation and cold posteriors. We further show that we can match or exceed the performance of posterior tempering by using a Dirichlet observation model, where we explicitly control the level of aleatoric uncertainty, without any need for tempering.

**Memorization Without Overfitting: Analyzing the Training Dynamics of Large Language Models**

Kushal Tirumala · Aram Markosyan · Luke Zettlemoyer · Armen Aghajanyan

Despite their wide adoption, the underlying training and memorization dynamics of very large language models is not well understood. We empirically study exact memorization in causal and masked language modeling, across model sizes and throughout the training process. We measure the effects of dataset size, learning rate, and model size on memorization, finding that larger language models memorize training data faster across all settings. Surprisingly, we show that larger models can memorize a larger portion of the data before over-fitting and tend to forget less throughout the training process. We also analyze the memorization dynamics of different parts of speech and find that models memorize nouns and numbers first; we hypothesize and provide empirical evidence that nouns and numbers act as a unique identifier for memorizing individual training examples. Together, these findings present another piece of the broader puzzle of trying to understand what actually improves as models get bigger.

Markov chain Monte Carlo (MCMC) is an established approach for uncertainty quantification and propagation in scientific applications. A key challenge in applying MCMC to scientific domains is computation: the target density of interest is often a function of expensive computations, such as a high-fidelity physical simulation, an intractable integral, or a slowly-converging iterative algorithm. Thus, using an MCMC algorithms with an expensive target density becomes impractical, as these expensive computations need to be evaluated at each iteration of the algorithm. In practice, these computations often approximated via a cheaper, low-fidelity computation, leading to bias in the resulting target density. Multi-fidelity MCMC algorithms combine models of varying fidelities in order to obtain an approximate target density with lower computational cost. In this paper, we describe a class of asymptotically exact multi-fidelity MCMC algorithms for the setting where a sequence of models of increasing fidelity can be computed that approximates the expensive target density of interest. We take a pseudo-marginal MCMC approach for multi-fidelity inference that utilizes a cheaper, randomized-fidelity unbiased estimator of the target fidelity constructed via random truncation of a telescoping series of the low-fidelity sequence of models. Finally, we discuss and evaluate the proposed multi-fidelity MCMC approach on several applications, including log-Gaussian Cox process modeling, Bayesian ODE system identification, PDE-constrained optimization, and Gaussian process parameter inference.

**Near-Optimal Correlation Clustering with Privacy**

Vincent Cohen-Addad · Chenglin Fan · Silvio Lattanzi · Slobodan Mitrovic · Ashkan Norouzi-Fard · Nikos Parotsidis · Jakub Tarnawski

Correlation clustering is a central problem in unsupervised learning, with applications spanning community detection, duplicate detection, automated labeling and many more. In the correlation clustering problem one receives as input a set of nodes and for each node a list of co-clustering preferences, and the goal is to output a clustering that minimizes the disagreement with the specified nodes' preferences. In this paper, we introduce a simple and computationally efficient algorithm for the correlation clustering problem with provable privacy guarantees. Our additive error is stronger than those obtained in prior work and is optimal up to polylogarithmic factors for fixed privacy parameters.

**Rethinking Variational Inference for Probabilistic Programs with Stochastic Support**

Tim Reichelt · Luke Ong · Thomas Rainforth

We introduce Support Decomposition Variational Inference (SDVI), a new variational inference (VI) approach for probabilistic programs with stochastic support. Existing approaches to this problem rely on designing a single global variational guide on a variable-by-variable basis, while maintaining the stochastic control flow of the original program. SDVI instead breaks the program down into sub-programs with static support, before automatically building separate sub-guides for each. This decomposition significantly aids in the construction of suitable variational families, enabling, in turn, substantial improvements in inference performance.

**Improved Differential Privacy for SGD via Optimal Private Linear Operators on Adaptive Streams**

Sergey Denisov · H. Brendan McMahan · John Rush · Adam Smith · Abhradeep Guha Thakurta

Motivated by recent applications requiring differential privacy in the setting of adaptive streams, we investigate the question of optimal instantiations of the matrix mechanism in this setting. We prove fundamental theoretical results on the applicability of matrix factorizations to the adaptive streaming setting, and provide a new parameter-free fixed-point algorithm for computing optimal factorizations. We instantiate this framework with respect to concrete matrices which arise naturally in the machine learning setting, and train user-level differentially private models with the resulting optimal mechanisms, yielding significant improvements on a notable problem in federated learning with user-level differential privacy.

**Positively Weighted Kernel Quadrature via Subsampling**

Satoshi Hayakawa · Harald Oberhauser · Terry Lyons

We study kernel quadrature rules with convex weights. Our approach combines the spectral properties of the kernel with recombination results about point measures. This results in effective algorithms that construct convex quadrature rules using only access to i.i.d. samples from the underlying measure and evaluation of the kernel and that result in a small worst-case error. In addition to our theoretical results and the benefits resulting from convex weights, our experiments indicate that this construction can compete with the optimal bounds in well-known examples.

**On the non-universality of deep learning: quantifying the cost of symmetry**

Emmanuel Abbe · Enric Boix-Adsera

We prove limitations on what neural networks trained by noisy gradient descent (GD) can efficiently learn. Our results apply whenever GD training is equivariant, which holds for many standard architectures and initializations. As applications, (i) we characterize the functions that fully-connected networks can weak-learn on the binary hypercube and unit sphere, demonstrating that depth-2 is as powerful as any other depth for this task; (ii) we extend the merged-staircase necessity result for learning with latent low-dimensional structure [ABM22] to beyond the mean-field regime. Under cryptographic assumptions, we also show hardness results for learning with fully-connected networks trained by stochastic gradient descent (SGD).

**Globally Convergent Policy Search for Output Estimation**

Jack Umenberger · Max Simchowitz · Juan Perdomo · Kaiqing Zhang · Russ Tedrake

We introduce the first direct policy search algorithm which provably converges to the globally optimal dynamic filter for the classical problem of predicting the outputs of a linear dynamical system, given noisy, partial observations. Despite the ubiquity of partial observability in practice, theoretical guarantees for direct policy search algorithms, one of the backbones of modern reinforcement learning, have proven difficult to achieve. This is primarily due to the degeneracies which arise when optimizing over filters that maintain an internal state. In this paper, we provide a new perspective on this challenging problem based on the notion of informativity, which intuitively requires that all components of a filter’s internal state are representative of the true state of the underlying dynamical system. We show that informativity overcomes the aforementioned degeneracy. Specifically, we propose a regularizer which explicitly enforces informativity, and establish that gradient descent on this regularized objective - combined with a “reconditioning step” – converges to the globally optimal cost at a $O(1/T)$ rate.

**Optimistic Tree Searches for Combinatorial Black-Box Optimization**

Cedric Malherbe · Antoine Grosnit · Rasul Tutunov · Haitham Bou Ammar · Jun Wang

The optimization of combinatorial black-box functions is pervasive in computer science and engineering. However, the combinatorial explosion of the search space and lack of natural ordering pose significant challenges for current techniques from a theoretical and practical perspective, and require new algorithmic ideas. In this paper, we propose to adapt the recent advances in tree searches and partitioning techniques to design and analyze novel black-box combinatorial solvers. A first contribution is the analysis of a first tree-search algorithm called Optimistic Lipschitz Tree Search (OLTS) which assumes the Lipschitz constant of the function to be known. Linear convergence rates are provided for this algorithm under specific conditions, improving upon the logarithmic rates of baselines. An adaptive version, called Optimistic Combinatorial Tree Search (OCTS), is then introduced for the more realistic setup where we do not have any information on the Lipschitz constant of the function. Similar theoretical guarantees are shown to hold for OCTS and a numerical assessment is provided to illustrate the potential of tree searches with respect to state-of-the-art methods over typical benchmarks.

**Tikhonov Regularization is Optimal Transport Robust under Martingale Constraints**

Jiajin Li · Sirui Lin · Jose Blanchet · Viet Anh Nguyen

Distributionally robust optimization (DRO) has been shown to offer a principled way to regularize learning models. In this paper, we find that Tikhonov regularization is distributionally robust in an optimal transport sense (i.e. if an adversary chooses distributions in a suitable optimal transport neighborhood of the empirical measure), provided that suitable martingale constraints are also imposed. Further, we introduce a relaxation of the martingale constraints which not only provide a unified viewpoint to a class of existing robust methods but also lead to new regularization tools. To realize these novel tools, provably efficient computational algorithms are proposed. As a byproduct, the strong duality theorem proved in this paper can be potentially applied to other problems of independent interest.

**IMED-RL: Regret optimal learning of ergodic Markov decision processes**

Fabien Pesquerel · Odalric-Ambrym Maillard

We consider reinforcement learning in a discrete, undiscounted, infinite-horizon Markov decision problem (MDP) under the average reward criterion, and focus on the minimization of the regret with respect to an optimal policy, when the learner does not know the rewards nor transitions of the MDP. In light of their success at regret minimization in multi-armed bandits, popular bandit strategies, such as the optimistic \texttt{UCB}, \texttt{KL-UCB} or the Bayesian Thompson sampling strategy, have been extended to the MDP setup. Despite some key successes, existing strategies for solving this problem either fail to be provably asymptotically optimal, or suffer from prohibitive burn-in phase and computational complexity when implemented in practice. In this work, we shed a novel light on regret minimization strategies, by extending to reinforcement learning the computationally appealing Indexed Minimum Empirical Divergence (\texttt{IMED}) bandit algorithm. Traditional asymptotic problem-dependent lower bounds on the regret are known under the assumption that the MDP is \emph{ergodic}. Under this assumption, we introduce \texttt{IMED-RL} and prove that its regret upper bound asymptotically matches the regret lower bound. We discuss both the case when the supports of transitions are unknown, and the more informative but a priori harder-to-exploit-optimally case when they are known. Rewards are assumed light-tailed, semi-bounded from above. Last, we provide numerical illustrations on classical tabular MDPs, \textit{ergodic} and \textit{communicative} only, showing the competitiveness of \texttt{IMED-RL} in finite-time against state-of-the-art algorithms. \texttt{IMED-RL} also benefits from a lighter complexity.

**Lifting the Information Ratio: An Information-Theoretic Analysis of Thompson Sampling for Contextual Bandits**

Gergely Neu · Iuliia Olkhovskaia · Matteo Papini · Ludovic Schwartz

We study the Bayesian regret of the renowned Thompson Sampling algorithm in contextual bandits with binary losses and adversarially-selected contexts. We adapt the information-theoretic perspective of Russo and Van Roy [2016] to the contextual setting by considering a lifted version of the information ratio defined in terms of the unknown model parameter instead of the optimal action or optimal policy as done in previous works on the same setting. This allows us to bound the regret in terms of the entropy of the prior distribution through a remarkably simple proof, and with no structural assumptions on the likelihood or the prior. The extension to priors with infinite entropy only requires a Lipschitz assumption on the log-likelihood. An interesting special case is that of logistic bandits with $d$-dimensional parameters, $K$ actions, and Lipschitz logits, for which we provide a $\tilde{O}(\sqrt{dKT})$ regret upper-bound that does not depend on the smallest slope of the sigmoid link function.

We investigate properties of goodness-of-fit tests based on the Kernel Stein Discrepancy (KSD). We introduce a strategy to construct a test, called KSDAgg, which aggregates multiple tests with different kernels. KSDAgg avoids splitting the data to perform kernel selection (which leads to a loss in test power), and rather maximises the test power over a collection of kernels. We provide theoretical guarantees on the power of KSDAgg: we show it achieves the smallest uniform separation rate of the collection, up to a logarithmic term. For compactly supported densities with bounded score function for the model, we derive the rate for KSDAgg over restricted Sobolev balls; this rate corresponds to the minimax optimal rate over unrestricted Sobolev balls, up to an iterated logarithmic term. KSDAgg can be computed exactly in practice as it relies either on a parametric bootstrap or on a wild bootstrap to estimate the quantiles and the level corrections. In particular, for the crucial choice of bandwidth of a fixed kernel, it avoids resorting to arbitrary heuristics (such as median or standard deviation) or to data splitting. We find on both synthetic and real-world data that KSDAgg outperforms other state-of-the-art quadratic-time adaptive KSD-based goodness-of-fit testing procedures.

**Latent Hierarchical Causal Structure Discovery with Rank Constraints**

Biwei Huang · Charles Jia Han Low · Feng Xie · Clark Glymour · Kun Zhang

Most causal discovery procedures assume that there are no latent confounders in the system, which is often violated in real-world problems. In this paper, we consider a challenging scenario for causal structure identification, where some variables are latent and they may form a hierarchical graph structure to generate the measured variables; the children of latent variables may still be latent and only leaf nodes are measured, and moreover, there can be multiple paths between every pair of variables (i.e., it is beyond tree structure). We propose an estimation procedure that can efficiently locate latent variables, determine their cardinalities, and identify the latent hierarchical structure, by leveraging rank deficiency constraints over the measured variables. We show that the proposed algorithm can find the correct Markov equivalence class of the whole graph asymptotically under proper restrictions on the graph structure and with linear causal relations.

**In Differential Privacy, There is Truth: on Vote-Histogram Leakage in Ensemble Private Learning**

JIAQI WANG · Roei Schuster · I Shumailov · David Lie · Nicolas Papernot

When learning from sensitive data, care must be taken to ensure that training algorithms address privacy concerns. The canonical Private Aggregation of Teacher Ensembles, or PATE, computes output labels by aggregating the predictions of a (possibly distributed) collection of teacher models via a voting mechanism. The mechanism adds noise to attain a differential privacy guarantee with respect to the teachers' training data. In this work, we observe that this use of noise, which makes PATE predictions stochastic, enables new forms of leakage of sensitive information. For a given input, our adversary exploits this stochasticity to extract high-fidelity histograms of the votes submitted by the underlying teachers. From these histograms, the adversary can learn sensitive attributes of the input such as race, gender, or age. Although this attack does not directly violate the differential privacy guarantee, it clearly violates privacy norms and expectations, and would not be possible $\textit{at all}$ without the noise inserted to obtain differential privacy. In fact, counter-intuitively, the attack $\textbf{becomes easier as we add more noise}$ to provide stronger differential privacy. We hope this encourages future work to consider privacy holistically rather than treat differential privacy as a panacea.

**Explicit Tradeoffs between Adversarial and Natural Distributional Robustness**

Mazda Moayeri · Kiarash Banihashem · Soheil Feizi

Several existing works study either adversarial or natural distributional robustness of deep neural networks separately. In practice, however, models need to enjoy both types of robustness to ensure reliability. In this work, we bridge this gap and show that in fact, {\it explicit tradeoffs} exist between adversarial and natural distributional robustness. We first consider a simple linear regression setting on Gaussian data with disjoint sets of \emph{core} and \emph{spurious} features. In this setting, through theoretical and empirical analysis, we show that (i) adversarial training with $\ell_1$ and $\ell_2$ norms increases the model reliance on spurious features; (ii) For $\ell_\infty$ adversarial training, spurious reliance only occurs when the scale of the spurious features is larger than that of the core features; (iii) adversarial training can have {\it an unintended consequence} in reducing distributional robustness, specifically when spurious correlations are changed in the new test domain. Next, we present extensive empirical evidence, using a test suite of twenty adversarially trained models evaluated on five benchmark datasets (ObjectNet, RIVAL10, Salient ImageNet-1M, ImageNet-9, Waterbirds), that adversarially trained classifiers rely on backgrounds more than their standardly trained counterparts, validating our theoretical results. We also show that spurious correlations in training data (when preserved in the test domain) can {\it improve} adversarial robustness, revealing that previous claims that adversarial vulnerability is rooted in spurious correlations are incomplete.

**A Mean-Field Game Approach to Cloud Resource Management with Function Approximation**

Weichao Mao · Haoran Qiu · Chen Wang · Hubertus Franke · Zbigniew Kalbarczyk · Ravishankar Iyer · Tamer Basar

Reinforcement learning (RL) has gained increasing popularity for resource management in cloud services such as serverless computing. As self-interested users compete for shared resources in a cluster, the multi-tenancy nature of serverless platforms necessitates multi-agent reinforcement learning (MARL) solutions, which often suffer from severe scalability issues. In this paper, we propose a mean-field game (MFG) approach to cloud resource management that is scalable to a large number of users and applications and incorporates function approximation to deal with the large state-action spaces in real-world serverless platforms. Specifically, we present an online natural actor-critic algorithm for learning in MFGs compatible with various forms of function approximation. We theoretically establish its finite-time convergence to the regularized Nash equilibrium under linear function approximation and softmax parameterization. We further implement our algorithm using both linear and neural-network function approximations, and evaluate our solution on an open-source serverless platform, OpenWhisk, with real-world workloads from production traces. Experimental results demonstrate that our approach is scalable to a large number of users and significantly outperforms various baselines in terms of function latency and resource utilization efficiency.

**On Privacy and Personalization in Cross-Silo Federated Learning**

Ken Liu · Shengyuan Hu · Steven Wu · Virginia Smith

While the application of differential privacy (DP) has been well-studied in cross-device federated learning (FL), there is a lack of work considering DP and its implications for cross-silo FL, a setting characterized by a limited number of clients each containing many data subjects. In cross-silo FL, usual notions of client-level DP are less suitable as real-world privacy regulations typically concern the in-silo data subjects rather than the silos themselves. In this work, we instead consider an alternative notion of silo-specific sample-level DP, where silos set their own privacy targets for their local examples. Under this setting, we reconsider the roles of personalization in federated learning. In particular, we show that mean-regularized multi-task learning (MR-MTL), a simple personalization framework, is a strong baseline for cross-silo FL: under stronger privacy requirements, silos are incentivized to federate more with each other to mitigate DP noise, resulting in consistent improvements relative to standard baseline methods. We provide an empirical study of competing methods as well as a theoretical characterization of MR-MTL for mean estimation, highlighting the interplay between privacy and cross-silo data heterogeneity. Our work serves to establish baselines for private cross-silo FL as well as identify key directions of future work in this area.

We study the problem of rank aggregation where the goal is to obtain a global ranking by aggregating pair-wise comparisons of voters over a set of items. We consider an adversarial setting where the voters are partitioned into two sets. The first set votes in a stochastic manner according to the popular score-based Bradley-Terry-Luce (BTL) model for pairwise comparisons. The second set comprises malicious Byzantine voters trying to deteriorate the ranking. We consider a strongly-adversarial scenario where the Byzantine voters know the BTL scores, the votes of the good voters, the algorithm, and can collude with each other. We first show that the popular spectral ranking based Rank-Centrality algorithm, though optimal for the BTL model, does not perform well even when a small constant fraction of the voters are Byzantine.We introduce the Byzantine Spectral Ranking Algorithm (and a faster variant of it), which produces a reliable ranking when the number of good voters exceeds the number of Byzantine voters. We show that no algorithm can produce a satisfactory ranking with probability > 1/2 for all BTL weights when there are more Byzantine voters than good voters, showing that our algorithm works for all possible population fractions. We support our theoretical results with experimental results on synthetic and real datasets to demonstrate the failure of the Rank-Centrality algorithm under several adversarial scenarios and how the proposed Byzantine Spectral Ranking algorithm is robust in obtaining good rankings.

**Learning to Follow Instructions in Text-Based Games**

Mathieu Tuli · Andrew Li · Pashootan Vaezipoor · Toryn Klassen · Scott Sanner · Sheila McIlraith

Text-based games present a unique class of sequential decision making problem in which agents interact with a partially observable, simulated environment via actions and observations conveyed through natural language. Such observations typically include instructions that, in a reinforcement learning (RL) setting, can directly or indirectly guide a player towards completing reward-worthy tasks. In this work, we study the ability of RL agents to follow such instructions. We conduct experiments that show that the performance of state-of-the-art text-based game agents is largely unaffected by the presence or absence of such instructions, and that these agents are typically unable to execute tasks to completion. To further study and address the task of instruction following, we equip RL agents with an internal structured representation of natural language instructions in the form of Linear Temporal Logic (LTL), a formal language that is increasingly used for temporally extended reward specification in RL. Our framework both supports and highlights the benefit of understanding the temporal semantics of instructions and in measuring progress towards achievement of such a temporally extended behaviour. Experiments with 500+ games in TextWorld demonstrate the superior performance of our approach.

**Convergent Representations of Computer Programs in Human and Artificial Neural Networks**

Shashank Srikant · Ben Lipkin · Anna Ivanova · Evelina Fedorenko · Una-May O'Reilly

What aspects of computer programs are represented by the human brain during comprehension? We leverage brain recordings derived from functional magnetic resonance imaging (fMRI) studies of programmers comprehending Python code to evaluate the properties and code-related information encoded in the neural signal. We first evaluate a selection of static and dynamic code properties, such as abstract syntax tree (AST)-related and runtime-related metrics. Then, to learn whether brain representations encode fine-grained information about computer programs, we train a probe to align brain recordings with representations learned by a suite of ML models. We find that both the Multiple Demand and Language systems--brain systems which are responsible for very different cognitive tasks, encode specific code properties and uniquely align with machine learned representations of code. These findings suggest at least two distinct neural mechanisms mediating computer program comprehension and evaluation, prompting the design of code model objectives that go beyond static language modeling.We make all the corresponding code, data, and analysis publicly available at https://github.com/ALFA-group/code-representations-ml-brain

**Emergence of Hierarchical Layers in a Single Sheet of Self-Organizing Spiking Neurons**

Paul Bertens · Seong-Whan Lee

Traditionally convolutional neural network architectures have been designed by stacking layers on top of each other to form deeper hierarchical networks. The cortex in the brain however does not just stack layers as done in standard convolution neural networks, instead different regions are organized next to each other in a large single sheet of neurons. Biological neurons self organize to form topographic maps, where neurons encoding similar stimuli group together to form logical clusters. Here we propose new self-organization principles that allow for the formation of hierarchical cortical regions (i.e. layers) in a completely unsupervised manner without requiring any predefined architecture. Synaptic connections are dynamically grown and pruned, which allows us to actively constrain the number of incoming and outgoing connections. This way we can minimize the wiring cost by taking into account both the synaptic strength and the connection length. The proposed method uses purely local learning rules in the form of spike-timing-dependent plasticity (STDP) with lateral excitation and inhibition. We show experimentally that these self-organization rules are sufficient for topographic maps and hierarchical layers to emerge. Our proposed Self-Organizing Neural Sheet (SONS) model can thus form traditional neural network layers in a completely unsupervised manner from just a single large pool of unstructured spiking neurons.

**Matrix Multiplicative Weights Updates in Quantum Zero-Sum Games: Conservation Laws & Recurrence**

Rahul Jain · Georgios Piliouras · Ryann Sim

Recent advances in quantum computing and in particular, the introduction of quantum GANs, have led to increased interest in quantum zero-sum game theory, extending the scope of learning algorithms for classical games into the quantum realm. In this paper, we focus on learning in quantum zero-sum games under Matrix Multiplicative Weights Update (a generalization of the multiplicative weights update method) and its continuous analogue, Quantum Replicator Dynamics. When each player selects their state according to quantum replicator dynamics, we show that the system exhibits conservation laws in a quantum-information theoretic sense. Moreover, we show that the system exhibits Poincare recurrence, meaning that almost all orbits return arbitrarily close to their initial conditions infinitely often. Our analysis generalizes previous results in the case of classical games.

**Structural Analysis of Branch-and-Cut and the Learnability of Gomory Mixed Integer Cuts**

Maria-Florina Balcan · Siddharth Prasad · Tuomas Sandholm · Ellen Vitercik

The incorporation of cutting planes within the branch-and-bound algorithm, known as branch-and-cut, forms the backbone of modern integer programming solvers. These solvers are the foremost method for solving discrete optimization problems and thus have a vast array of applications in machine learning, operations research, and many other fields. Choosing cutting planes effectively is a major research topic in the theory and practice of integer programming. We conduct a novel structural analysis of branch-and-cut that pins down how every step of the algorithm is affected by changes in the parameters defining the cutting planes added to the input integer program. Our main application of this analysis is to derive sample complexity guarantees for using machine learning to determine which cutting planes to apply during branch-and-cut. These guarantees apply to infinite families of cutting planes, such as the family of Gomory mixed integer cuts, which are responsible for the main breakthrough speedups of integer programming solvers. We exploit geometric and combinatorial structure of branch-and-cut in our analysis, which provides a key missing piece for the recent generalization theory of branch-and-cut.

**Exploring the Whole Rashomon Set of Sparse Decision Trees**

Rui Xin · Chudi Zhong · Zhi Chen · Takuya Takagi · Margo Seltzer · Cynthia Rudin

In any given machine learning problem, there may be many models that could explain the data almost equally well. However, most learning algorithms return only one of these models, leaving practitioners with no practical way to explore alternative models that might have desirable properties beyond what could be expressed within a loss function. The Rashomon set is the set of these all almost-optimal models. Rashomon sets can be extremely complicated, particularly for highly nonlinear function classes that allow complex interaction terms, such as decision trees. We provide the first technique for completely enumerating the Rashomon set for sparse decision trees; in fact, our work provides the first complete enumeration of any Rashomon set for a non-trivial problem with a highly nonlinear discrete function class. This allows the user an unprecedented level of control over model choice among all models that are approximately equally good. We represent the Rashomon set in a specialized data structure that supports efficient querying and sampling. We show three applications of the Rashomon set: 1) it can be used to study variable importance for the set of almost-optimal trees (as opposed to a single tree), 2) the Rashomon set for accuracy enables enumeration of the Rashomon sets for balanced accuracy and F1-score, and 3) the Rashomon set for a full dataset can be used to produce Rashomon sets constructed with only subsets of the data set. Thus, we are able to examine Rashomon sets across problems with a new lens, enabling users to choose models rather than be at the mercy of an algorithm that produces only a single model.

In fair rent division, the problem is to assign rooms to roommates and fairly split the rent based on roommates' reported valuations for the rooms. Envy-free rent division is the most popular application on the fair division website Spliddit. The standard model assumes that agents can correctly report their valuations for each room. In practice, agents may be unsure about their valuations, for example because they have had only limited time to inspect the rooms. Our goal is to find a robust rent division that remains fair even if agent valuations are slightly different from the reported ones. We introduce the lexislack solution, which selects a rent division that remains envy-free for valuations within as large a radius as possible of the reported valuations. We also consider robustness notions for valuations that come from a probability distribution, and use results from learning theory to show how we can find rent divisions that (almost) maximize the probability of being envy-free, or that minimize the expected envy. We show that an almost optimal allocation can be identified based on polynomially many samples from the valuation distribution. Finding the best allocation given these samples is NP-hard, but in practice such an allocation can be found using integer linear programming.

When trying to fit a deep neural network (DNN) to a $G$-invariant target function with $G$ a group, it only makes sense to constrain the DNN to be $G$-invariant as well. However, there can be many different ways to do this, thus raising the problem of ``$G$-invariant neural architecture design'': What is the optimal $G$-invariant architecture for a given problem? Before we can consider the optimization problem itself, we must understand the search space, the architectures in it, and how they relate to one another. In this paper, we take a first step towards this goal; we prove a theorem that gives a classification of all $G$-invariant single-hidden-layer or ``shallow'' neural network ($G$-SNN) architectures with ReLU activation for any finite orthogonal group $G$, and we prove a second theorem that characterizes the inclusion maps or ``network morphisms'' between the architectures that can be leveraged during neural architecture search (NAS). The proof is based on a correspondence of every $G$-SNN to a signed permutation representation of $G$ acting on the hidden neurons; the classification is equivalently given in terms of the first cohomology classes of $G$, thus admitting a topological interpretation. The $G$-SNN architectures corresponding to nontrivial cohomology classes have, to our knowledge, never been explicitly identified in the literature previously. Using a code implementation, we enumerate the $G$-SNN architectures for some example groups $G$ and visualize their structure. Finally, we prove that architectures corresponding to inequivalent cohomology classes coincide in function space only when their weight matrices are zero, and we discuss the implications of this for NAS.

The Burer-Monteiro method is one of the most widely used techniques for solving large-scale semidefinite programs (SDP). The basic idea is to solve a nonconvex program in $Y$, where $Y$ is an $n \times p$ matrix such that $X = Y Y^T$. We show that this method can solve SDPs in polynomial time in a smoothed analysis setting. More precisely, we consider an SDP whose domain satisfies some compactness and smoothness assumptions, and slightly perturb the cost matrix and the constraints. We show that if $p \gtrsim \sqrt{2(1{+}\eta)m}$, where $m$ is the number of constraints and $\eta>0$ is any fixed constant, then the Burer-Monteiro method can solve SDPs to any desired accuracy in polynomial time, in the setting of smooth analysis. The bound on $p$ approaches the celebrated Barvinok-Pataki bound in the limit as $\eta$ goes to zero, beneath which it the nonconvex program can be suboptimal. Our main technical contribution, which is key for our tight bound on $p$, is to connect spurious approximately critical points of the nonconvex program to tubular neighborhoods of certain algebraic varieties, and then estimate the volume of such tubes.

Given an $n \times n$ non-negative rank-$K$ matrix $\Omega$ where $m$ eigenvalues are negative, when can we write $\Omega = Z P Z'$ for non-negative matrices $Z \in \mathbb{R}^{n, K}$ and $P \in \mathbb{R}^{K, K}$? While most existing works focused on the case of $m = 0$, our primary interest is on the case of general $m$. With new proof ideas we develop, we present sharp results on when the NMF problem is solvable, which significantly extend existing results on this topic. The NMF problem is partially motivated by applications in network modeling. For a network with $K$ communities, rank-$K$ models are popular, with many proposals. The DCMM model is a recent rank-$K$ model which is especially useful and interpretable in practice. To enjoy such properties, it is of interest to study when a rank-$K$ model can be rewritten as a DCMM model. Using our NMF results, we show that for a rank-$K$ model with parameters in the most interesting range, we can always rewrite it as a DCMM model.

**Uncoupled Learning Dynamics with $O(\log T)$ Swap Regret in Multiplayer Games**

Ioannis Anagnostides · Gabriele Farina · Christian Kroer · Chung-Wei Lee · Haipeng Luo · Tuomas Sandholm

In this paper we establish efficient and \emph{uncoupled} learning dynamics so that, when employed by all players in a general-sum multiplayer game, the \emph{swap regret} of each player after $T$ repetitions of the game is bounded by $O(\log T)$, improving over the prior best bounds of $O(\log^4 (T))$. At the same time, we guarantee optimal $O(\sqrt{T})$ swap regret in the adversarial regime as well. To obtain these results, our primary contribution is to show that when all players follow our dynamics with a \emph{time-invariant} learning rate, the \emph{second-order path lengths} of the dynamics up to time $T$ are bounded by $O(\log T)$, a fundamental property which could have further implications beyond near-optimally bounding the (swap) regret. Our proposed learning dynamics combine in a novel way \emph{optimistic} regularized learning with the use of \emph{self-concordant barriers}. Further, our analysis is remarkably simple, bypassing the cumbersome framework of higher-order smoothness recently developed by Daskalakis, Fishelson, and Golowich (NeurIPS'21).

Given a set of $n$ points in $\mathbb{R}^d$, the goal of Euclidean $(k,\ell)$-clustering is to find $k$ centers that minimize the sum of the $\ell$-th powers of the Euclidean distance of each point to the closest center. In practical situations, the clustering result must be stable against points missing in the input data so that we can make trustworthy and consistent decisions. To address this issue, we consider the average sensitivity of Euclidean $(k,\ell)$-clustering, which measures the stability of the output in total variation distance against deleting a random point from the input data. We first show that a popular algorithm \textsc{$k$-means++} and its variant called \textsc{$D^\ell$-sampling} have low average sensitivity. Next, we show that any approximation algorithm for Euclidean $(k,\ell)$-clustering can be transformed to an algorithm with low average sensitivity while almost preserving the approximation guarantee. As byproducts of our results, we provide several algorithms for consistent $(k,\ell)$-clustering and dynamic $(k,\ell)$-clustering in the random-order model, where the input points are randomly permuted and given in an online manner. The goal of the consistent setting is to maintain a good solution while minimizing the number of changes to the solution during the process, and that of the dynamic setting is to maintain a good solution while minimizing the (amortized) update time.

**A gradient sampling method with complexity guarantees for Lipschitz functions in high and low dimensions**

Damek Davis · Dmitriy Drusvyatskiy · Yin Tat Lee · Swati Padmanabhan · Guanghao Ye

Zhang et al. (ICML 2020) introduced a novel modification of Goldstein's classical subgradient method, with an efficiency guarantee of $O(\varepsilon^{-4})$ for minimizing Lipschitz functions. Their work, however, makes use of an oracle that is not efficiently implementable. In this paper, we obtain the same efficiency guarantee with a standard subgradient oracle, thus making our algorithm efficiently implementable. Our resulting method works on any Lipschitz function whose value and gradient can be evaluated at points of differentiability. We additionally present a new cutting plane algorithm that achieves an efficiency of $O(d\varepsilon^{-2}\log S)$ for the class of $S$-smooth (and possibly non-convex) functions in low dimensions. Strikingly, this $\epsilon$-dependence matches the lower bounds for the convex setting.

We consider dynamic multi-product pricing and assortment problems under an unknown demand over T periods, where in each period, the seller decides on the price for each product or the assortment of products to offer to a customer who chooses according to an unknown Multinomial Logit Model (MNL). Such problems arise in many applications, including online retail and advertising. We propose a randomized dynamic pricing policy based on a variant of the Online Newton Step algorithm (ONS) that achieves a $O(d\sqrt{T}\log(T))$ regret guarantee under an adversarial arrival model. We also present a new optimistic algorithm for the adversarial MNL contextual bandits problem, which achieves a better dependency than the state-of-the-art algorithms in a problem-dependent constant $\kappa$ (potentially exponentially small). Our regret upper bound scales as $\tilde{O}(d\sqrt{\kappa T}+ \log(T)/\kappa)$, which gives a stronger bound than the existing $\tilde{O}(d\sqrt{T}/\kappa)$ guarantees.

**Accelerating SGD for Highly Ill-Conditioned Huge-Scale Online Matrix Completion**

Jialun Zhang · Hong-Ming Chiu · Richard Y Zhang

The matrix completion problem seeks to recover a $d\times d$ ground truth matrix of low rank $r\ll d$ from observations of its individual elements. Real-world matrix completion is often a huge-scale optimization problem, with $d$ so large that even the simplest full-dimension vector operations with $O(d)$ time complexity become prohibitively expensive. Stochastic gradient descent (SGD) is one of the few algorithms capable of solving matrix completion on a huge scale, and can also naturally handle streaming data over an evolving ground truth. Unfortunately, SGD experiences a dramatic slow-down when the underlying ground truth is ill-conditioned; it requires at least $O(\kappa\log(1/\epsilon))$ iterations to get $\epsilon$-close to ground truth matrix with condition number $\kappa$. In this paper, we propose a preconditioned version of SGD that preserves all the favorable practical qualities of SGD for huge-scale online optimization while also making it agnostic to $\kappa$. For a symmetric ground truth and the Root Mean Square Error (RMSE) loss, we prove that the preconditioned SGD converges to $\epsilon$-accuracy in $O(\log(1/\epsilon))$ iterations, with a rapid linear convergence rate as if the ground truth were perfectly conditioned with $\kappa=1$. In our numerical experiments, we observe a similar acceleration forill-conditioned matrix completion under the root mean square error (RMSE) loss, Euclidean distance matrix (EDM) completion under pairwise square loss, and collaborative filtering under the Bayesian Personalized Ranking (BPR) loss.

**Robustness in deep learning: The good (width), the bad (depth), and the ugly (initialization)**

Zhenyu Zhu · Fanghui Liu · Grigorios Chrysos · Volkan Cevher

We study the average robustness notion in deep neural networks in (selected) wide and narrow, deep and shallow, as well as lazy and non-lazy training settings. We prove that in the under-parameterized setting, width has a negative effect while it improves robustness in the over-parameterized setting. The effect of depth closely depends on the initialization and the training mode. In particular, when initialized with LeCun initialization, depth helps robustness with the lazy training regime. In contrast, when initialized with Neural Tangent Kernel (NTK) and He-initialization, depth hurts the robustness. Moreover, under the non-lazy training regime, we demonstrate how the width of a two-layer ReLU network benefits robustness. Our theoretical developments improve the results by [Huang et al. NeurIPS21; Wu et al. NeurIPS21] and are consistent with [Bubeck and Sellke NeurIPS21; Bubeck et al. COLT21].

We introduce the notion of performative power, which measures the ability of a firm operating an algorithmic system, such as a digital content recommendation platform, to cause change in a population of participants. We relate performative power to the economic study of competition in digital economies. Traditional economic concepts struggle with identifying anti-competitive patterns in digital platforms not least due to the complexity of market definition. In contrast, performative power is a causal notion that is identifiable with minimal knowledge of the market, its internals, participants, products, or prices.Low performative power implies that a firm can do no better than to optimize their objective on current data. In contrast, firms of high performative power stand to benefit from steering the population towards more profitable behavior. We confirm in a simple theoretical model that monopolies maximize performative power. A firm's ability to personalize increases performative power, while competition and outside options decrease performative power. On the empirical side, we propose an observational causal design to identify performative power from discontinuities in how digital platforms display content. This allows to repurpose causal effects from various studies about digital platforms as lower bounds on performative power. Finally, we speculate about the role that performative power might play in competition policy and antitrust enforcement in digital marketplaces.

**Is Sortition Both Representative and Fair?**

Soroush Ebadian · Gregory Kehne · Evi Micha · Ariel Procaccia · Nisarg Shah

Sortition is a form of democracy built on random selection of representatives. Two of the key arguments in favor of sortition are that it provides representation (a random panel reflects the composition of the population) and fairness (everyone has a chance to participate). Uniformly random selection is perfectly fair, but is it representative? Towards answering this question, we introduce the notion of a representation metric on the space of individuals, and assume that the cost of an individual for a panel is determined by the $q$-th closest representative; the representation of a (random) panel is measured by the ratio between the (expected) sum of costs of the optimal panel for the individuals and that of the given panel. For $k/2 < q \le k-\Omega(k)$, where $k$ is the panel size, we show that uniform random selection is indeed representative by establishing a constant lower bound on this ratio. By contrast, for $q \leq k/2$, no random selection algorithm that is almost fair can give such a guarantee. We therefore consider relaxed fairness guarantees and develop a new random selection algorithm that sheds light on the tradeoff between representation and fairness.

**Improved Bounds on Neural Complexity for Representing Piecewise Linear Functions**

Kuan-Lin Chen · Harinath Garudadri · Bhaskar D Rao

A deep neural network using rectified linear units represents a continuous piecewise linear (CPWL) function and vice versa. Recent results in the literature estimated that the number of neurons needed to exactly represent any CPWL function grows exponentially with the number of pieces or exponentially in terms of the factorial of the number of distinct linear components. Moreover, such growth is amplified linearly with the input dimension. These existing results seem to indicate that the cost of representing a CPWL function is expensive. In this paper, we propose much tighter bounds and establish a polynomial time algorithm to find a network satisfying these bounds for any given CPWL function. We prove that the number of hidden neurons required to exactly represent any CPWL function is at most a quadratic function of the number of pieces. In contrast to all previous results, this upper bound is invariant to the input dimension. Besides the number of pieces, we also study the number of distinct linear components in CPWL functions. When such a number is also given, we prove that the quadratic complexity turns into bilinear, which implies a lower neural complexity because the number of distinct linear components is always not greater than the minimum number of pieces in a CPWL function. When the number of pieces is unknown, we prove that, in terms of the number of distinct linear components, the neural complexities of any CPWL function are at most polynomial growth for low-dimensional inputs and factorial growth for the worst-case scenario, which are significantly better than existing results in the literature.

**Nearly-Tight Bounds for Testing Histogram Distributions**

Clément L Canonne · Ilias Diakonikolas · Daniel Kane · Sihan Liu

We investigate the problem of testing whether a discrete probability distribution over an ordered domain is a histogram on a specified number of bins. One of the most common tools for the succinct approximation of data, $k$-histograms over $[n]$, are probability distributions that are piecewise constant over a set of $k$ intervals. Given samples from an unknown distribution $\mathbf p$ on $[n]$, we want to distinguish between the cases that $\mathbf p$ is a $k$-histogram versus far from any $k$-histogram, in total variation distance. Our main result is a sample near-optimal and computationally efficient algorithm for this testing problem, and a nearly-matching (within logarithmic factors) sample complexity lower bound, showing that the testing problem has sample complexity $\widetilde \Theta (\sqrt{nk} / \epsilon + k / \epsilon^2 + \sqrt{n} / \epsilon^2)$.

**Quantum Algorithms for Sampling Log-Concave Distributions and Estimating Normalizing Constants**

Andrew M. Childs · Tongyang Li · Jin-Peng Liu · Chunhao Wang · Ruizhe Zhang

Given a convex function $f\colon\mathbb{R}^{d}\to\mathbb{R}$, the problem of sampling from a distribution $\propto e^{-f(x)}$ is called log-concave sampling. This task has wide applications in machine learning, physics, statistics, etc. In this work, we develop quantum algorithms for sampling log-concave distributions and for estimating their normalizing constants $\int_{\mathbb{R}^d}e^{-f(x)}\mathrm{d} x$. First, we use underdamped Langevin diffusion to develop quantum algorithms that match the query complexity (in terms of the condition number $\kappa$ and dimension $d$) of analogous classical algorithms that use gradient (first-order) queries, even though the quantum algorithms use only evaluation (zeroth-order) queries. For estimating normalizing constants, these algorithms also achieve quadratic speedup in the multiplicative error $\epsilon$. Second, we develop quantum Metropolis-adjusted Langevin algorithms with query complexity $\widetilde{O}(\kappa^{1/2}d)$ and $\widetilde{O}(\kappa^{1/2}d^{3/2}/\epsilon)$ for log-concave sampling and normalizing constant estimation, respectively, achieving polynomial speedups in $\kappa,d,\epsilon$ over the best known classical algorithms by exploiting quantum analogs of the Monte Carlo method and quantum walks. We also prove a $1/\epsilon^{1-o(1)}$ quantum lower bound for estimating normalizing constants, implying near-optimality of our quantum algorithms in $\epsilon$.

Adaptive trust-region methods attempt to maintain strong convergence guarantees without depending on conservative estimates of problem properties such as Lipschitz constants. However, on close inspection, one can show existing adaptive trust-region methods have theoretical guarantees with severely suboptimal dependence on problem properties such as the Lipschitz constant of the Hessian. For example, TRACE developed by Curtis et al. obtains a $O(\Delta_f L^{3/2} \epsilon^{-3/2}) + \tilde{O}(1)$ iteration bound where $L$ is the Lipschitz constant of the Hessian. Compared with the optimal $O(\Delta_f L^{1/2} \epsilon^{-3/2})$ bound this is suboptimal with respect to $L$. We present the first adaptive trust-region method which circumvents this issue and requires at most $O( \Delta_f L^{1/2} \epsilon^{-3/2}) + \tilde{O}(1)$ iterations to find an $\epsilon$-approximate stationary point, matching the optimal iteration bound up to an additive logarithmic term. Our method is a simple variant of a classic trust-region method and in our experiments performs competitively with both ARC and a classical trust-region method.

**Single-pass Streaming Lower Bounds for Multi-armed Bandits Exploration with Instance-sensitive Sample Complexity**

Sepehr Assadi · Chen Wang

Motivated by applications to process massive datasets, we study streaming algorithms for pure exploration in Stochastic Multi-Armed Bandits (MABs). This problem was first formulated by Assadi and Wang [STOC 2020] as follows: A collection of $n$ arms with unknown rewards are arriving one by one in a stream, and the algorithm is only allowed to store a limited number of arms at any point. The goal is to find the arm with the largest reward while minimizing the number of arm pulls (sample complexity) and the maximum number of stored arms (space complexity). Assuming $\Delta_{[2]}$ is known, Assadi and Wang designed an algorithm that uses a memory of just one arm and still achieves the sample complexity of $O(n/\Delta_{[2]}^2)$ which is worst-case optimal even for non-streaming algorithms; here $\Delta_{[i]}$ is the gap between the rewards of the best and the $i$-th best arms.In this paper, we extended this line of work to stochastic MABs in the streaming model with the instance-sensitive sample complexity, i.e. the sample complexity of $O(\sum_{i=2}^{n} \frac{1}{\Delta_{[i]}^2}\log\log{(\frac{1}{\Delta_{[i]}})})$, similar in spirit to Karnin et.al. [ICML 2013] and Jamieson et.al. [COLT 2014] in the classical setting. We devise strong negative results under this setting: our results show that any streaming algorithm under a single pass has to use either asymptotically higher sample complexity than the instance-sensitive bound, or a memory of $\Omega(n)$ arms, even if the parameter $\Delta_{[2]}$ is known. In fact, the lower bound holds under much stronger assumptions, including the random order streams or the knowledge of all gap parameters $\{\Delta_{[i]}\}_{i=2}^n$. We complement our lower bounds by proposing a new algorithm that uses a memory of a single arm and achieves the instance-optimal sample complexity when all the strong assumptions hold simultaneously.Our results are developed based on a novel arm-trapping lemma. This generic complexity result shows that any algorithm to trap the index of the best arm among $o(n)$ indices (but not necessarily to find it) has to use $\Theta(n/\Delta_{[2]}^2)$ sample complexity. This result is not restricted to the streaming setting, and to the best of our knowledge, this is the first result that captures the sample-space trade-off for `trapping' arms in multi-armed bandits, and it can be of independent interest.

**On Infinite Separations Between Simple and Optimal Mechanisms**

Alexandros Psomas · Ariel Schvartzman Cohenca · S. Weinberg

We consider a revenue-maximizing seller with $k$ heterogeneous items for sale to a single additive buyer, whose values are drawn from a known, possibly correlated prior $\mathcal{D}$. It is known that there exist priors $\mathcal{D}$ such that simple mechanisms --- those with bounded menu complexity --- extract an arbitrarily small fraction of the optimal revenue~(Briest et al. 2015, Hart and Nisan 2019). This paper considers the opposite direction: given a correlated distribution $\mathcal{D}$ witnessing an infinite separation between simple and optimal mechanisms, what can be said about $\mathcal{D}$?\citet{hart2019selling} provides a framework for constructing such $\mathcal{D}$: it takes as input a sequence of $k$-dimensional vectors satisfying some geometric property, and produces a $\mathcal{D}$ witnessing an infinite gap. Our first main result establishes that this framework is without loss: every $\mathcal{D}$ witnessing an infinite separation could have resulted from this framework. An earlier version of their work provided a more streamlined framework (Hart and Nisan 2013). Our second main result establishes that this restrictive framework is not tight. That is, we provide an instance $\mathcal{D}$ witnessing an infinite gap, but which provably could not have resulted from the restrictive framework. As a corollary, we discover a new kind of mechanism which can witness these infinite separations on instances where the previous ``aligned'' mechanisms do not.

**Near-Optimal Private and Scalable $k$-Clustering**

Vincent Cohen-Addad · Alessandro Epasto · Vahab Mirrokni · Shyam Narayanan · Peilin Zhong

We study the differentially private (DP) $k$-means and $k$-median clustering problems of $n$ points in $d$-dimensional Euclidean space in the massively parallel computation (MPC) model. We provide two near-optimal algorithms where the near-optimality is in three aspects: they both achieve (1). $O(1)$ parallel computation rounds, (2). near-linear in $n$ and polynomial in $k$ total computational work (i.e., near-linear running time when $n$ is a sufficient polynomial in $k$), (3). $O(1)$ relative approximation and $\text{poly}(k, d)$ additive error. Note that $\Omega(1)$ relative approximation is provably necessary even for any polynomial-time non-private algorithm, and $\Omega(k)$ additive error is a provable lower bound for any polynomial-time DP $k$-means/median algorithm. Our two algorithms provide a tradeoff between the relative approximation and the additive error: the first has $O(1)$ relative approximation and $\sim (k^{2.5} + k^{1.01} \sqrt{d})$ additive error, and the second one achieves $(1+\gamma)$ relative approximation to the optimal non-private algorithm for an arbitrary small constant $\gamma>0$ and with $\text{poly}(k, d)$ additive error for a larger polynomial dependence on $k$ and $d$. To achieve our result, we develop a general framework which partitions the data and reduces the DP clustering problem for the entire dataset to the DP clustering problem for each part. To control the blow-up of the additive error introduced by each part, we develop a novel charging argument which might be of independent interest.

**Asymptotics of smoothed Wasserstein distances in the small noise regime**

Yunzi Ding · Jonathan Niles-Weed

We study the behavior of the Wasserstein-$2$ distance between discrete measures $\mu$ and $\nu$ in $\mathbb{R}^d$ when both measures are smoothed by small amounts of Gaussian noise. This procedure, known as Gaussian-smoothed optimal transport, has recently attracted attention as a statistically attractive alternative to the unregularized Wasserstein distance. We give precise bounds on the approximation properties of this proposal in the small noise regime, and establish the existence of a phase transition: we show that, if the optimal transport plan from $\mu$ to $\nu$ is unique and a perfect matching, there exists a critical threshold such that the difference between $W_2(\mu, \nu)$ and the Gaussian-smoothed OT distance $W_2(\mu \ast \mathcal{N}_\sigma, \nu\ast \mathcal{N}_\sigma)$ scales like $\exp(-c /\sigma^2)$ for $\sigma$ below the threshold, and scales like $\sigma$ above it. These results establish that for $\sigma$ sufficiently small, the smoothed Wasserstein distance approximates the unregularized distance exponentially well.

**Finite-Sample Maximum Likelihood Estimation of Location**

Shivam Gupta · Jasper Lee · Eric Price · Paul Valiant

We consider 1-dimensional location estimation, where we estimate a parameter $\lambda$ from $n$ samples $\lambda + \eta_i$, with each $\eta_i$ drawn i.i.d. from a known distribution $f$. For fixed $f$ the maximum-likelihood estimate (MLE) is well-known to be optimal in the limit as $n \to \infty$: it is asymptotically normal with variance matching the Cramer-Rao lower bound of $\frac{1}{n\mathcal{I}}$, where $\mathcal{I}$ is the Fisher information of $f$. However, this bound does not hold for finite $n$, or when $f$ varies with $n$. We show for arbitrary $f$ and $n$ that one can recover a similar theory based on the Fisher information of a smoothed version of $f$, where the smoothing radius decays with $n$.

**High-dimensional Asymptotics of Feature Learning: How One Gradient Step Improves the Representation**

Jimmy Ba · Murat Erdogdu · Taiji Suzuki · Zhichao Wang · Denny Wu · Greg Yang

We study the first gradient descent step on the first-layer parameters $\boldsymbol{W}$ in a two-layer neural network: $f(\boldsymbol{x}) = \frac{1}{\sqrt{N}}\boldsymbol{a}^\top\sigma(\boldsymbol{W}^\top\boldsymbol{x})$, where $\boldsymbol{W}\in\mathbb{R}^{d\times N}, \boldsymbol{a}\in\mathbb{R}^{N}$ are randomly initialized, and the training objective is the empirical MSE loss: $\frac{1}{n}\sum_{i=1}^n (f(\boldsymbol{x}_i)-y_i)^2$. In the proportional asymptotic limit where $n,d,N\to\infty$ at the same rate, and an idealized student-teacher setting where the teacher $f^*$ is a single-index model, we compute the prediction risk of ridge regression on the conjugate kernel after one gradient step on $\boldsymbol{W}$ with learning rate $\eta$. We consider two scalings of the first step learning rate $\eta$. For small $\eta$, we establish a Gaussian equivalence property for the trained feature map, and prove that the learned kernel improves upon the initial random features model, but cannot defeat the best linear model on the input. Whereas for sufficiently large $\eta$, we prove that for certain $f^*$, the same ridge estimator on trained features can go beyond this ``linear regime'' and outperform a wide range of (fixed) kernels. Our results demonstrate that even one gradient step can lead to a considerable advantage over random features, and highlight the role of learning rate scaling in the initial phase of training.

**Fast Distance Oracles for Any Symmetric Norm**

Yichuan Deng · Zhao Song · OMRI WEINSTEIN · Ruizhe Zhang

In the \emph{Distance Oracle} problem, the goal is to preprocess $n$ vectors $x_1, x_2, \cdots, x_n$ in a $d$-dimensional normed space $(\mathbb{X}^d, \| \cdot \|_l)$ into a cheap data structure, so that given a query vector $q \in \mathbb{X}^d$, all distances $\| q - x_i \|_l$ to the data points $\{x_i\}_{i\in [n]}$ can be quickly approximated (faster than the trivial $\sim nd$ query time). This primitive is a basic subroutine in machine learning, data mining and similarity search applications. In the case of $\ell_p$ norms, the problem is well understood, and optimal data structures are known for most values of $p$. Our main contribution is a fast $(1\pm \varepsilon)$ distance oracle for \emph{any symmetric} norm $\|\cdot\|_l$. This class includes $\ell_p$ norms and Orlicz norms as special cases, as well as other norms used in practice, e.g. top-$k$ norms, max-mixture and sum-mixture of $\ell_p$ norms, small-support norms and the box-norm. We propose a novel data structure with $\tilde{O}(n (d + \mathrm{mmc}(l)^2 ) )$ preprocessing time and space, and $t_q = \tilde{O}(d + n \cdot \mathrm{mmc}(l)^2)$ query time, where $\mathrm{mmc}(l)$ is a complexity-measure (modulus) of the symmetric norm under consideration. When $l = \ell_{p}$ , this runtime matches the aforementioned state-of-art oracles.

We introduce new algorithms and convergence guarantees for privacy-preserving non-convex Empirical Risk Minimization (ERM) on smooth $d$-dimensional objectives. We develop an improved sensitivity analysis of stochastic gradient descent on smooth objectives that exploits the recurrence of examples in different epochs. By combining this new approach with recent analysis of momentum with private aggregation techniques, we provide an $(\epsilon,\delta)$-differential private algorithm that finds a gradient of norm $O\left(\frac{d^{1/3}}{(\epsilon N)^{2/3}}\right)$ in $O\left(\frac{N^{7/3}\epsilon^{4/3}}{d^{2/3}}\right)$ gradient evaluations, improving the previous best gradient bound of $\tilde O\left(\frac{d^{1/4}}{\sqrt{\epsilon N}}\right)$.

**Differentially Private Generalized Linear Models Revisited**

Raman Arora · Raef Bassily · Cristóbal Guzmán · Michael Menart · Enayat Ullah

We study the problem of $(\epsilon,\delta)$-differentially private learning of linear predictors with convex losses. We provide results for two subclasses of loss functions. The first case is when the loss is smooth and non-negative but not necessarily Lipschitz (such as the squared loss). For this case, we establish an upper bound on the excess population risk of $\tilde{O}\left(\frac{\Vert w^*\Vert}{\sqrt{n}} + \min\left\{\frac{\Vert w^* \Vert^2}{(n\epsilon)^{2/3}},\frac{\sqrt{d}\Vert w^*\Vert^2}{n\epsilon}\right\}\right)$, where $n$ is the number of samples, $d$ is the dimension of the problem, and $w^*$ is the minimizer of the population risk. Apart from the dependence on $\Vert w^\ast\Vert$, our bound is essentially tight in all parameters. In particular, we show a lower bound of $\tilde{\Omega}\left(\frac{1}{\sqrt{n}} + {\min\left\{\frac{\Vert w^*\Vert^{4/3}}{(n\epsilon)^{2/3}}, \frac{\sqrt{d}\Vert w^*\Vert}{n\epsilon}\right\}}\right)$. We also revisit the previously studied case of Lipschitz losses \cite{SSTT21}. For this case, we close the gap in the existing work and show that the optimal rate is (up to log factors) $\Theta\left(\frac{\Vert w^*\Vert}{\sqrt{n}} + \min\left\{\frac{\Vert w^*\Vert}{\sqrt{n\epsilon}},\frac{\sqrt{\text{rank}}\Vert w^*\Vert}{n\epsilon}\right\}\right)$, where $\text{rank}$ is the rank of the design matrix. This improves over existing work in the high privacy regime. Finally, our algorithms involve a private model selection approach that we develop to enable attaining the stated rates without a-priori knowledge of $\Vert w^*\Vert$.

**Thinking Outside the Ball: Optimal Learning with Gradient Descent for Generalized Linear Stochastic Convex Optimization**

Idan Amir · Roi Livni · Nati Srebro

We consider linear prediction with a convex Lipschitz loss, or more generally, stochastic convex optimization problems of generalized linear form, i.e.~where each instantaneous loss is a scalar convex function of a linear function. We show that in this setting, early stopped Gradient Descent (GD), without any explicit regularization or projection, ensures excess error at most $\varepsilon$ (compared to the best possible with unit Euclidean norm) with an optimal, up to logarithmic factors, sample complexity of $\tilde{O}(1/\varepsilon^2)$ and only $\tilde{O}(1/\varepsilon^2)$ iterations. This contrasts with general stochastic convex optimization, where $\Omega(1/\varepsilon^4)$ iterations are needed Amir et al. 2021. The lower iteration complexity is ensured by leveraging uniform convergence rather than stability. But instead of uniform convergence in a norm ball, which we show can guarantee suboptimal learning using $\Theta(1/\varepsilon^4)$ samples, we rely on uniform convergence in a distribution-dependent ball.

**A Simple and Optimal Policy Design for Online Learning with Safety against Heavy-tailed Risk**

David Simchi-Levi · Zeyu Zheng · Feng Zhu

We consider the classical multi-armed bandit problem and design simple-to-implement new policies that simultaneously enjoy two properties: worst-case optimality for the expected regret, and safety against heavy-tailed risk for the regret distribution. Recently, Fan and Glynn (2021) showed that information-theoretic optimized bandit policies as well as standard UCB policies suffer from some serious heavy-tailed risk; that is, the probability of incurring a linear regret slowly decays at a polynomial rate of $1/T$, as $T$ (the time horizon) increases. Inspired by their result, we further show that any policy that incurs an instance-dependent $O(\ln T)$ regret must incur a linear regret with probability $\Omega(\mathrm{poly}(1/T))$ and that the heavy-tailed risk actually exists for all "instance-dependent consistent" policies. Next, for the two-armed bandit setting, we provide a simple policy design that (i) has the worst-case optimality for the expected regret at order $\tilde O(\sqrt{T})$ and (ii) has the worst-case tail probability of incurring a linear regret decay at an exponential rate $\exp(-\Omega(\sqrt{T}))$. We further prove that this exponential decaying rate of the tail probability is optimal across all policies that have worst-case optimality for the expected regret. Finally, we generalize the policy design and analysis to the general setting with an arbitrary $K$ number of arms. We provide detailed characterization of the tail probability bound for any regret threshold under our policy design. Numerical experiments are conducted to illustrate the theoretical findings. Our results reveal insights on the incompatibility between consistency and light-tailed risk, whereas indicate that worst-case optimality on expected regret and light-tailed risk are compatible.

**Optimal and Adaptive Monteiro-Svaiter Acceleration**

Yair Carmon · Danielle Hausler · Arun Jambulapati · Yujia Jin · Aaron Sidford

We develop a variant of the Monteiro-Svaiter (MS) acceleration framework that removes the need to solve an expensive implicit equation at every iteration. Consequently, for any $p\ge 2$ we improve the complexity of convex optimization with Lipschitz $p$th derivative by a logarithmic factor, matching a lower bound. We also introduce an MS subproblem solver that requires no knowledge of problem parameters, and implement it as either a second- or first-order method by solving linear systems or applying MinRes, respectively. On logistic regression problems our method outperforms previous accelerated second-order methods, but under-performs Newton's method; simply iterating our first-order adaptive subproblem solver is competitive with L-BFGS.

**Continuous Deep Q-Learning in Optimal Control Problems: Normalized Advantage Functions Analysis**

Anton Plaksin · Stepan Martyanov

One of the most effective continuous deep reinforcement learning algorithms is normalized advantage functions (NAF). The main idea of NAF consists in the approximation of the Q-function by functions quadratic with respect to the action variable. This idea allows to apply the algorithm to continuous reinforcement learning problems, but on the other hand, it brings up the question of classes of problems in which this approximation is acceptable. The presented paper describes one such class. We consider reinforcement learning problems obtained by the discretization of certain optimal control problems. Based on the idea of NAF, we present a new family of quadratic functions and prove its suitable approximation properties. Taking these properties into account, we provide several ways to improve NAF. The experimental results confirm the efficiency of our improvements.

**Falsification before Extrapolation in Causal Effect Estimation**

Zeshan M Hussain · Michael Oberst · Ming-Chieh Shih · David Sontag

Randomized Controlled Trials (RCTs) represent a gold standard when developing policy guidelines. However, RCTs are often narrow, and lack data on broader populations of interest. Causal effects in these populations are often estimated using observational datasets, which may suffer from unobserved confounding and selection bias. Given a set of observational estimates (e.g., from multiple studies), we propose a meta-algorithm that attempts to reject observational estimates that are biased. We do so using validation effects, causal effects that can be inferred from both RCT and observational data. After rejecting estimators that do not pass this test, we generate conservative confidence intervals on the extrapolated causal effects for subgroups not observed in the RCT. Under the assumption that at least one observational estimator is asymptotically normal and consistent for both the validation and extrapolated effects, we provide guarantees on the coverage probability of the intervals output by our algorithm. To facilitate hypothesis testing in settings where causal effect transportation across datasets is necessary, we give conditions under which a doubly-robust estimator of group average treatment effects is asymptotically normal, even when flexible machine learning methods are used for estimation of nuisance parameters. We illustrate the properties of our approach on semi-synthetic experiments based on the IHDP dataset, and show that it compares favorably to standard meta-analysis techniques.

**Non-monotonic Resource Utilization in the Bandits with Knapsacks Problem**

Raunak Kumar · Robert Kleinberg

Bandits with knapsacks (BwK) is an influential model of sequential decision-making under uncertainty that incorporates resource consumption constraints. In each round, the decision-maker observes an outcome consisting of a reward and a vector of nonnegative resource consumptions, and the budget of each resource is decremented by its consumption. In this paper we introduce a natural generalization of the stochastic BwK problem that allows non-monotonic resource utilization. In each round, the decision-maker observes an outcome consisting of a reward and a vector of resource drifts that can be positive, negative or zero, and the budget of each resource is incremented by its drift. Our main result is a Markov decision process (MDP) policy that has constant regret against a linear programming (LP) relaxation when the decision-maker knows the true outcome distributions. We build upon this to develop a learning algorithm that has logarithmic regret against the same LP relaxation when the decision-maker does not know the true outcome distributions. We also present a reduction from BwK to our model that shows our regret bound matches existing results.

Modern approximations to Gaussian processes are suitable for `tall data'', with a cost that scales well in the number of observations, but under-performs on`

wide data'', scaling poorly in the number of input features. That is, as the number of input features grows, good predictive performance requires the number of summarising variables, and their associated cost, to grow rapidly. We introduce a kernel that allows the number of summarising variables to grow exponentially with the number of input features, but requires only linear cost in both number of observations and input features. This scaling is achieved through our introduction of the ``Bezier buttress'', which allows approximate inference without computing matrix inverses or determinants. We show that our kernel has close similarities to some of the most used kernels in Gaussian process regression, and empirically demonstrate the kernel's ability to scale to both tall and wide datasets.

**A Characterization of Semi-Supervised Adversarially Robust PAC Learnability**

Idan Attias · Steve Hanneke · Yishay Mansour

We study the problem of learning an adversarially robust predictor to test time attacks in the semi-supervised PAC model.We address the question of how many labeled and unlabeled examples are required to ensure learning.We show that having enough unlabeled data (the size of a labeled sample that a fully-supervised method would require),the labeled sample complexity can be arbitrarily smaller compared to previous works, and is sharply characterized by a different complexity measure. We prove nearly matching upper and lower bounds on this sample complexity.This shows that there is a significant benefit in semi-supervised robust learning even in the worst-case distribution-free model, and establishes a gap between supervised and semi-supervised label complexities which is known not to hold in standard non-robust PAC learning.

**Fairness in Federated Learning via Core-Stability**

Bhaskar Ray Chaudhury · Linyi Li · Mintong Kang · Bo Li · Ruta Mehta

Federated learning provides an effective paradigm to jointly optimize a model benefited from rich distributed data while protecting data privacy. Nonetheless, the heterogeneity nature of distributed data, especially in the non-IID setting, makes it challenging to define and ensure fairness among local agents. For instance, it is intuitively ``unfair" for agents with data of high quality to sacrifice their performance due to other agents with low quality data. Currently popular egalitarian and weighted equity-based fairness measures suffer from the aforementioned pitfall. In this work, we aim to formally represent this problem and address these fairness issues using concepts from co-operative game theory and social choice theory. We model the task of learning a shared predictor in the federated setting as a fair public decision making problem, and then define the notion of core-stable fairness: Given $N$ agents, there is no subset of agents $S$ that can benefit significantly by forming a coalition among themselves based on their utilities $U_N$ and $U_S$ (i.e., $ (|S|/ N) U_S \geq U_N$). Core-stable predictors are robust to low quality local data from some agents, and additionally they satisfy Proportionality (each agent gets at least $1/n$ fraction of the best utility that she can get from any predictor) and Pareto-optimality (there exists no model that can increase the utility of an agent without decreasing the utility of another), two well sought-after fairness and efficiency notions within social choice. We then propose an efficient federated learning protocol CoreFed to optimize a core stable predictor. CoreFed determines a core-stable predictor when the loss functions of the agents are convex. CoreFed also determines approximate core-stable predictors when the loss functions are not convex, like smooth neural networks. We further show the existence of core-stable predictors in more general settings using Kakutani's fixed point theorem. Finally, we empirically validate our analysis on two real-world datasets, and we show that CoreFed achieves higher core-stability fairness than FedAvg while maintaining similar accuracy.

**A Communication-Efficient Distributed Gradient Clipping Algorithm for Training Deep Neural Networks**

Mingrui Liu · Zhenxun Zhuang · Yunwen Lei · Chunyang Liao

In distributed training of deep neural networks, people usually run Stochastic Gradient Descent (SGD) or its variants on each machine and communicate with other machines periodically. However, SGD might converge slowly in training some deep neural networks (e.g., RNN, LSTM) because of the exploding gradient issue. Gradient clipping is usually employed to address this issue in the single machine setting, but exploring this technique in the distributed setting is still in its infancy: it remains mysterious whether the gradient clipping scheme can take advantage of multiple machines to enjoy parallel speedup. The main technical difficulty lies in dealing with nonconvex loss function, non-Lipschitz continuous gradient, and skipping communication rounds simultaneously. In this paper, we explore a relaxed-smoothness assumption of the loss landscape which LSTM was shown to satisfy in previous works, and design a communication-efficient gradient clipping algorithm. This algorithm can be run on multiple machines, where each machine employs a gradient clipping scheme and communicate with other machines after multiple steps of gradient-based updates. Our algorithm is proved to have $O\left(\frac{1}{N\epsilon^4}\right)$ iteration complexity and $O(\frac{1}{\epsilon^3})$ communication complexity for finding an $\epsilon$-stationary point in the homogeneous data setting, where $N$ is the number of machines. This indicates that our algorithm enjoys linear speedup and reduced communication rounds. Our proof relies on novel analysis techniques of estimating truncated random variables, which we believe are of independent interest. Our experiments on several benchmark datasets and various scenarios demonstrate that our algorithm indeed exhibits fast convergence speed in practice and thus validates our theory.

**Why Robust Generalization in Deep Learning is Difficult: Perspective of Expressive Power**

Binghui Li · Jikai Jin · Han Zhong · John Hopcroft · Liwei Wang

It is well-known that modern neural networks are vulnerable to adversarial examples. To mitigate this problem, a series of robust learning algorithms have been proposed. However, although the robust training error can be near zero via some methods, all existing algorithms lead to a high robust generalization error. In this paper, we provide a theoretical understanding of this puzzling phenomenon from the perspective of expressive power for deep neural networks. Specifically, for binary classification problems with well-separated data, we show that, for ReLU networks, while mild over-parameterization is sufficient for high robust training accuracy, there exists a constant robust generalization gap unless the size of the neural network is exponential in the data dimension $d$. This result holds even if the data is linear separable (which means achieving standard generalization is easy), and more generally for any parameterized function classes as long as their VC dimension is at most polynomial in the number of parameters. Moreover, we establish an improved upper bound of $\exp({\mathcal{O}}(k))$ for the network size to achieve low robust generalization error when the data lies on a manifold with intrinsic dimension $k$ ($k \ll d$). Nonetheless, we also have a lower bound that grows exponentially with respect to $k$ --- the curse of dimensionality is inevitable. By demonstrating an exponential separation between the network size for achieving low robust training and generalization error, our results reveal that the hardness of robust generalization may stem from the expressive power of practical models.

**Hidden Progress in Deep Learning: SGD Learns Parities Near the Computational Limit**

Boaz Barak · Benjamin Edelman · Surbhi Goel · Sham Kakade · Eran Malach · Cyril Zhang

There is mounting evidence of emergent phenomena in the capabilities of deep learning methods as we scale up datasets, model sizes, and training times. While there are some accounts of how these resources modulate statistical capacity, far less is known about their effect on the computational problem of model training. This work conducts such an exploration through the lens of learning a $k$-sparse parity of $n$ bits, a canonical discrete search problem which is statistically easy but computationally hard. Empirically, we find that a variety of neural networks successfully learn sparse parities, with discontinuous phase transitions in the training curves. On small instances, learning abruptly occurs at approximately $n^{O(k)}$ iterations; this nearly matches SQ lower bounds, despite the apparent lack of a sparse prior. Our theoretical analysis shows that these observations are not explained by a Langevin-like mechanism, whereby SGD "stumbles in the dark" until it finds the hidden set of features (a natural algorithm which also runs in $n^{O(k)}$ time). Instead, we show that SGD gradually amplifies the sparse solution via a Fourier gap in the population gradient, making continual progress that is invisible to loss and error metrics.

**On the consistent estimation of optimal Receiver Operating Characteristic (ROC) curve**

Renxiong Liu · Yunzhang Zhu

Under a standard binary classification setting with possible model misspecification, we study the problem of estimating general Receiver Operating Characteristic (ROC) curve, which is an arbitrary set of false positive rate (FPR) and true positive rate (TPR) pairs. We formally introduce the notion of \textit{optimal ROC curve} over a general model space. It is argued that any ROC curve estimation methods implemented over the given model space should target the optimal ROC curve over that space. Three popular ROC curve estimation methods are then analyzed at the population level (i.e., when there are infinite number of samples) under both correct and incorrect model specification. Based on our analysis, they are all consistent when the surrogate loss function satisfies certain conditions and the given model space includes all measurable classifiers. Interestingly, some of these conditions are similar to those that are required to ensure classification consistency. When the model space is incorrectly specified, however, we show that only one method leads to consistent estimation of the ROC curve over the chosen model space. We present some numerical results to demonstrate the effects of model misspecification on the performance of various methods in terms of their ROC curve estimates.

**Iron: Private Inference on Transformers**

Meng Hao · Hongwei Li · Hanxiao Chen · Pengzhi Xing · Guowen Xu · Tianwei Zhang

We initiate the study of private inference on Transformer-based models in the client-server setting, where clients have private inputs and servers hold proprietary models. Our main contribution is to provide several new secure protocols for matrix multiplication and complex non-linear functions like Softmax, GELU activations, and LayerNorm, which are critical components of Transformers. Specifically, we first propose a customized homomorphic encryption-based protocol for matrix multiplication that crucially relies on a novel compact packing technique. This design achieves $\sqrt{m} \times$ less communication ($m$ is the number of rows of the output matrix) over the most efficient work. Second, we design efficient protocols for three non-linear functions via integrating advanced underlying protocols and specialized optimizations. Compared to the state-of-the-art protocols, our recipes reduce about half of the communication and computation overhead. Furthermore, all protocols are numerically precise, which preserve the model accuracy of plaintext. These techniques together allow us to implement \Name, an efficient Transformer-based private inference framework. Experiments conducted on several real-world datasets and models demonstrate that \Name achieves $3 \sim 14\times$ less communication and $3 \sim 11\times$ less runtime compared to the prior art.

**Unsupervised Learning under Latent Label Shift**

Manley Roberts · Pranav Mani · Saurabh Garg · Zachary Lipton

What sorts of structure might enable a learner to discover classes from unlabeled data? Traditional approaches rely on feature-space similarity and heroic assumptions on the data. In this paper, we introduce unsupervised learning under Latent Label Shift (LLS), where the label marginals $p_d(y)$ shift but the class conditionals $p(x|y)$ do not. This work instantiates a new principle for identifying classes: elements that shift together group together. For finite input spaces, we establish an isomorphism between LLS and topic modeling: inputs correspond to words, domains to documents, and labels to topics. Addressing continuous data, we prove that when each label's support contains a separable region, analogous to an anchor word, oracle access to $p(d|x)$ suffices to identify $p_d(y)$ and $p_d(y|x)$ up to permutation. Thus motivated, we introduce a practical algorithm that leverages domain-discriminative models as follows: (i) push examples through domain discriminator $p(d|x)$; (ii) discretize the data by clustering examples in $p(d|x)$ space; (iii) perform non-negative matrix factorization on the discrete data; (iv) combine the recovered $p(y|d)$ with the discriminator outputs $p(d|x)$ to compute $p_d(y|x) \; \forall d$. With semisynthetic experiments, we show that our algorithm can leverage domain information to improve upon competitiveunsupervised classification methods. We reveal a failure mode of standard unsupervised classification methods when data-space similarity does not indicate true groupings, and show empirically that our method better handles this case. Our results establish a deep connection between distribution shift and topic modeling, opening promising lines for future work.

**Decentralized, Communication- and Coordination-free Learning in Structured Matching Markets**

Chinmay Maheshwari · Shankar Sastry · Eric Mazumdar

We study the problem of online learning in competitive settings in the context of two-sided matching markets. In particular, one side of the market, the agents, must learn about their preferences over the other side, the firms, through repeated interaction while competing with other agents for successful matches. We propose a class of decentralized, communication- and coordination-free algorithms that agents can use to reach to their stable match in structured matching markets. In contrast to prior works, the proposed algorithms make decisions based solely on an agent's own history of play and requires no foreknowledge of the firms' preferences. Our algorithms are constructed by splitting up the statistical problem of learning one's preferences, from noisy observations, from the problem of competing for firms. We show that under realistic structural assumptions on the underlying preferences of the agents and firms, the proposed algorithms incur a regret which grows at most logarithmically in the time horizon. However, we note that in the worst case, it may grow exponentially in the size of the market.

**Tsetlin Machine for Solving Contextual Bandit Problems**

Raihan Seraj · Jivitesh Sharma · Ole-Christoffer Granmo

This paper introduces an interpretable contextual bandit algorithm using Tsetlin Machines, which solves complex pattern recognition tasks using propositional (Boolean) logic. The proposed bandit learning algorithm relies on straightforward bit manipulation, thus simplifying computation and interpretation. We then present a mechanism for performing Thompson sampling with Tsetlin Machine, given its non-parametric nature. Our empirical analysis shows that Tsetlin Machine as a base contextual bandit learner outperforms other popular base learners on eight out of nine datasets. We further analyze the interpretability of our learner, investigating how arms are selected based on propositional expressions that model the context.

**Learning-based Motion Planning in Dynamic Environments Using GNNs and Temporal Encoding**

Ruipeng Zhang · Chenning Yu · Jingkai Chen · Chuchu Fan · Sicun Gao

Learning-based methods have shown promising performance for accelerating motion planning, but mostly in the setting of static environments. For the more challenging problem of planning in dynamic environments, such as multi-arm assembly tasks and human-robot interaction, motion planners need to consider the trajectories of the dynamic obstacles and reason about temporal-spatial interactions in very large state spaces. We propose a GNN-based approach that uses temporal encoding and imitation learning with data aggregation for learning both the embeddings and the edge prioritization policies. Experiments show that the proposed methods can significantly accelerate online planning over state-of-the-art complete dynamic planning algorithms. The learned models can often reduce costly collision checking operations by more than 1000x, and thus accelerating planning by up to 95%, while achieving high success rates on hard instances as well.

**Mutual Information Divergence: A Unified Metric for Multimodal Generative Models**

Jin-Hwa Kim · Yunji Kim · Jiyoung Lee · Kang Min Yoo · Sang-Woo Lee

Text-to-image generation and image captioning are recently emerged as a new experimental paradigm to assess machine intelligence. They predict continuous quantity accompanied by their sampling techniques in the generation, making evaluation complicated and intractable to get marginal distributions. Based on a recent trend that multimodal generative evaluations exploit a vison-and-language pre-trained model, we propose the negative Gaussian cross-mutual information using the CLIP features as a unified metric, coined by Mutual Information Divergence (MID). To validate, we extensively compare it with competing metrics using carefully-generated or human-annotated judgments in text-to-image generation and image captioning tasks. The proposed MID significantly outperforms the competitive methods by having consistency across benchmarks, sample parsimony, and robustness toward the exploited CLIP model. We look forward to seeing the underrepresented implications of the Gaussian cross-mutual information in multimodal representation learning and future works based on this novel proposition.

**Sparse2Dense: Learning to Densify 3D Features for 3D Object Detection**

Tianyu Wang · Xiaowei Hu · Zhengzhe LIU · Chi-Wing Fu

LiDAR-produced point clouds are the major source for most state-of-the-art 3D object detectors. Yet, small, distant, and incomplete objects with sparse or few points are often hard to detect. We present Sparse2Dense, a new framework to efficiently boost 3D detection performance by learning to densify point clouds in latent space. Specifically, we first train a dense point 3D detector (DDet) with a dense point cloud as input and design a sparse point 3D detector (SDet) with a regular point cloud as input. Importantly, we formulate the lightweight plug-in S2D module and the point cloud reconstruction module in SDet to densify 3D features and train SDet to produce 3D features, following the dense 3D features in DDet. So, in inference, SDet can simulate dense 3D features from regular (sparse) point cloud inputs without requiring dense inputs. We evaluate our method on the large-scale Waymo Open Dataset and the Waymo Domain Adaptation Dataset, showing its high performance and efficiency over the state of the arts.

**AD-DROP: Attribution-Driven Dropout for Robust Language Model Fine-Tuning**

Tao Yang · JInghao Deng · Xiaojun Quan · Qifan Wang · Shaoliang Nie

Fine-tuning large pre-trained language models on downstream tasks is apt to suffer from overfitting when limited training data is available. While dropout proves to be an effective antidote by randomly dropping a proportion of units, existing research has not examined its effect on the self-attention mechanism. In this paper, we investigate this problem through self-attention attribution and find that dropping attention positions with low attribution scores can accelerate training and increase the risk of overfitting. Motivated by this observation, we propose Attribution-Driven Dropout (AD-DROP), which randomly discards some high-attribution positions to encourage the model to make predictions by relying more on low-attribution positions to reduce overfitting. We also develop a cross-tuning strategy to alternate fine-tuning and AD-DROP to avoid dropping high-attribution positions excessively. Extensive experiments on various benchmarks show that AD-DROP yields consistent improvements over baselines. Analysis further confirms that AD-DROP serves as a strategic regularizer to prevent overfitting during fine-tuning.

**Trading off Image Quality for Robustness is not Necessary with Regularized Deterministic Autoencoders**

Amrutha Saseendran · Kathrin Skubch · Stefan Falkner · Margret Keuper

The susceptibility of Variational Autoencoders (VAEs) to adversarial attacks indicates the necessity to evaluate the robustness of the learned representations along with the generation performance. The vulnerability of VAEs has been attributed to the limitations associated with their variational formulation. Deterministic autoencoders could overcome the practical limitations associated with VAEs and offer a promising alternative for image generation applications. In this work, we propose an adversarially robust deterministic autoencoder with superior performance in terms of both generation and robustness of the learned representations. We introduce a regularization scheme to incorporate adversarially perturbed data points to the training pipeline without increasing the computational complexity or compromising the generation fidelity by leveraging a loss based on the two-point Kolmogorov–Smirnov test between representations. We conduct extensive experimental studies on popular image benchmark datasets to quantify the robustness of the proposed approach based on the adversarial attacks targeted at VAEs. Our empirical findings show that the proposed method achieves significant performance in both robustness and fidelity when compared to the robust VAE models.

**Training stochastic stabilized supralinear networks by dynamics-neutral growth**

Wayne Soo · Mate Lengyel

There continues to be a trade-off between the biological realism and performance of neural networks. Contemporary deep learning techniques allow neural networks to be trained to perform challenging computations at (near) human-level, but these networks typically violate key biological constraints. More detailed models of biological neural networks can incorporate many of these constraints but typically suffer from subpar performance and trainability. Here, we narrow this gap by developing an effective method for training a canonical model of cortical neural circuits, the stabilized supralinear network (SSN), that in previous work had to be constructed manually or trained with undue constraints. SSNs are particularly challenging to train for the same reasons that make them biologically realistic: they are characterized by strongly-connected excitatory cells and expansive firing rate non-linearities that together make them prone to dynamical instabilities unless stabilized by appropriately tuned recurrent inhibition. Our method avoids such instabilities by initializing a small network and gradually increasing network size via the dynamics-neutral addition of neurons during training. We first show how SSNs can be trained to perform typical machine learning tasks by training an SSN on MNIST classification. We then demonstrate the effectiveness of our method by training an SSN on the challenging task of performing amortized Markov chain Monte Carlo-based inference under a Gaussian scale mixture generative model of natural image patches with a rich and diverse set of basis functions -- something that was not possible with previous methods. These results open the way to training realistic cortical-like neural networks on challenging tasks at scale.

**Using Mixup as a Regularizer Can Surprisingly Improve Accuracy & Out-of-Distribution Robustness**

Francesco Pinto · Harry Yang · Ser Nam Lim · Philip Torr · Puneet Dokania

We show that the effectiveness of the well celebrated Mixup can be further improved if instead of using it as the sole learning objective, it is utilized as an additional regularizer to the standard cross-entropy loss. This simple change not only improves accuracy but also significantly improves the quality of the predictive uncertainty estimation of Mixup in most cases under various forms of covariate shifts and out-of-distribution detection experiments. In fact, we observe that Mixup otherwise yields much degraded performance on detecting out-of-distribution samples possibly, as we show empirically, due to its tendency to learn models exhibiting high-entropy throughout; making it difficult to differentiate in-distribution samples from out-of-distribution ones. To show the efficacy of our approach (RegMixup), we provide thorough analyses and experiments on vision datasets (ImageNet & CIFAR-10/100) and compare it with a suite of recent approaches for reliable uncertainty estimation.

**Rashomon Capacity: A Metric for Predictive Multiplicity in Classification**

Hsiang Hsu · Flavio Calmon

Predictive multiplicity occurs when classification models with statistically indistinguishable performances assign conflicting predictions to individual samples. When used for decision-making in applications of consequence (e.g., lending, education, criminal justice), models developed without regard for predictive multiplicity may result in unjustified and arbitrary decisions for specific individuals. We introduce a new metric, called Rashomon Capacity, to measure predictive multiplicity in probabilistic classification. Prior metrics for predictive multiplicity focus on classifiers that output thresholded (i.e., 0-1) predicted classes. In contrast, Rashomon Capacity applies to probabilistic classifiers, capturing more nuanced score variations for individual samples. We provide a rigorous derivation for Rashomon Capacity, argue its intuitive appeal, and demonstrate how to estimate it in practice. We show that Rashomon Capacity yields principled strategies for disclosing conflicting models to stakeholders. Our numerical experiments illustrate how Rashomon Capacity captures predictive multiplicity in various datasets and learning models, including neural networks. The tools introduced in this paper can help data scientists measure and report predictive multiplicity prior to model deployment.

If capable AI agents are generally incentivized to seek power in service of the objectives we specify for them, then these systems will pose enormous risks, in addition to enormous benefits. In fully observable environments, most reward functions have an optimal policy which seeks power by keeping options open and staying alive. However, the real world is neither fully observable, nor must trained agents be even approximately reward-optimal. We consider a range of models of AI decision-making, from optimal, to random, to choices informed by learning and interacting with an environment. We discover that many decision-making functions are retargetable, and that retargetability is sufficient to cause power-seeking tendencies. Our functional criterion is simple and broad. We show that a range of qualitatively dissimilar decision-making procedures incentivize agents to seek power. We demonstrate the flexibility of our results by reasoning about learned policy incentives in Montezuma's Revenge. These results suggest a safety risk: Eventually, retargetable training procedures may train real-world agents which seek power over humans.

**Structured Recognition for Generative Models with Explaining Away**

Changmin Yu · Hugo Soulat · Neil Burgess · Maneesh Sahani

A key goal of unsupervised learning is to go beyond density estimation and sample generation to reveal the structure inherent within observed data. Such structure can be expressed in the pattern of interactions between explanatory latent variables captured through a probabilistic graphical model. Although the learning of structured graphical models has a long history, much recent work in unsupervised modelling has instead emphasised flexible deep-network-based generation, either transforming independent latent generators to model complex data or assuming that distinct observed variables are derived from different latent nodes. Here, we extend amortised variational inference to incorporate structured factors over multiple variables, able to capture the observation-induced posterior dependence between latents that results from “explaining away” and thus allow complex observations to depend on multiple nodes of a structured graph. We show that appropriately parametrised factors can be combined efficiently with variational message passing in rich graphical structures. We instantiate the framework in nonlinear Gaussian Process Factor Analysis, evaluating the structured recognition framework using synthetic data from known generative processes. We fit the GPFA model to high-dimensional neural spike data from the hippocampus of freely moving rodents, where the model successfully identifies latent signals that correlate with behavioural covariates.

**A Continuous Time Framework for Discrete Denoising Models**

Andrew Campbell · Joe Benton · Valentin De Bortoli · Thomas Rainforth · George Deligiannidis · Arnaud Doucet

We provide the first complete continuous time framework for denoising diffusion models of discrete data. This is achieved by formulating the forward noising process and corresponding reverse time generative process as Continuous Time Markov Chains (CTMCs). The model can be efficiently trained using a continuous time version of the ELBO. We simulate the high dimensional CTMC using techniques developed in chemical physics and exploit our continuous time framework to derive high performance samplers that we show can outperform discrete time methods for discrete data. The continuous time treatment also enables us to derive a novel theoretical result bounding the error between the generated sample distribution and the true data distribution.

**TPU-KNN: K Nearest Neighbor Search at Peak FLOP/s**

Felix Chern · Blake Hechtman · Andy Davis · Ruiqi Guo · David Majnemer · Sanjiv Kumar

This paper presents a novel nearest neighbor search algorithm achieving TPU (Google Tensor Processing Unit) peak performance, outperforming state-of-the-art GPU algorithms with similar level of recall. The design of the proposed algorithm is motivated by an accurate accelerator performance model that takes into account both the memory and instruction bottlenecks. Our algorithm comes with an analytical guarantee of recall in expectation and does not require maintaining sophisticated index data structure or tuning, making it suitable for applications with frequent updates. Our work is available in the open-source package of Jax and Tensorflow on TPU.

**Pragmatically Learning from Pedagogical Demonstrations in Multi-Goal Environments**

Hugo Caselles-Dupré · Olivier Sigaud · Mohamed CHETOUANI

Learning from demonstration methods usually leverage close to optimal demonstrations to accelerate training. By contrast, when demonstrating a task, human teachers deviate from optimal demonstrations and pedagogically modify their behavior by giving demonstrations that best disambiguate the goal they want to demonstrate. Analogously, human learners excel at pragmatically inferring the intent of the teacher, facilitating communication between the two agents. These mechanisms are critical in the few demonstrations regime, where inferring the goal is more difficult. In this paper, we implement pedagogy and pragmatism mechanisms by leveraging a Bayesian model of Goal Inference from demonstrations. We highlight the benefits of this model in multi-goal teacher-learner setups with two artificial agents that learn with goal-conditioned Reinforcement Learning. We show that combining BGI-agents (a pedagogical teacher and a pragmatic learner) results in faster learning and reduced goal ambiguity over standard learning from demonstrations, especially in the few demonstrations regime.

**Photorealistic Text-to-Image Diffusion Models with Deep Language Understanding**

Chitwan Saharia · William Chan · Saurabh Saxena · Lala Li · Jay Whang · Emily Denton · Kamyar Ghasemipour · Raphael Gontijo Lopes · Burcu Karagol Ayan · Tim Salimans · Jonathan Ho · David Fleet · Mohammad Norouzi

We present Imagen, a text-to-image diffusion model with an unprecedented degree of photorealism and a deep level of language understanding. Imagen builds on the power of large transformer language models in understanding text and hinges on the strength of diffusion models in high-fidelity image generation. Our key discovery is that generic large language models (e.g., T5), pretrained on text-only corpora, are surprisingly effective at encoding text for image synthesis: increasing the size of the language model in Imagen boosts both sample fidelity and image-text alignment much more than increasing the size of the image diffusion model. Imagen achieves a new state-of-the-art FID score of 7.27 on the COCO dataset, without ever training on COCO, and human raters find Imagen samples to be on par with the COCO data itself in image-text alignment. To assess text-to-image models in greater depth, we introduce DrawBench, a comprehensive and challenging benchmark for text-to-image models. With DrawBench, we compare Imagen with recent methods including VQ-GAN+CLIP, Latent Diffusion Models, and DALL-E 2, and find that human raters prefer Imagen over other models in side-by-side comparisons, both in terms of sample quality and image-text alignment.

**An Embarrassingly Simple Approach to Semi-Supervised Few-Shot Learning**

Xiu-Shen Wei · H.-Y. Xu · Faen Zhang · Yuxin Peng · Wei Zhou

Semi-supervised few-shot learning consists in training a classifier to adapt to new tasks with limited labeled data and a fixed quantity of unlabeled data. Many sophisticated methods have been developed to address the challenges this problem comprises. In this paper, we propose a simple but quite effective approach to predict accurate negative pseudo-labels of unlabeled data from an indirect learning perspective, and then augment the extremely label-constrained support set in few-shot classification tasks. Our approach can be implemented in just few lines of code by only using off-the-shelf operations, yet it is able to outperform state-of-the-art methods on four benchmark datasets.

**Emergent Graphical Conventions in a Visual Communication Game**

Shuwen Qiu · Sirui Xie · Lifeng Fan · Tao Gao · Jungseock Joo · Song-Chun Zhu · Yixin Zhu

Humans communicate with graphical sketches apart from symbolic languages. Primarily focusing on the latter, recent studies of emergent communication overlook the sketches; they do not account for the evolution process through which symbolic sign systems emerge in the trade-off between iconicity and symbolicity. In this work, we take the very first step to model and simulate this process via two neural agents playing a visual communication game; the sender communicates with the receiver by sketching on a canvas. We devise a novel reinforcement learning method such that agents are evolved jointly towards successful communication and abstract graphical conventions. To inspect the emerged conventions, we define three key properties -- iconicity, symbolicity, and semanticity -- and design evaluation methods accordingly. Our experimental results under different controls are consistent with the observation in studies of human graphical conventions. Of note, we find that evolved sketches can preserve the continuum of semantics under proper environmental pressures. More interestingly, co-evolved agents can switch between conventionalized and iconic communication based on their familiarity with referents. We hope the present research can pave the path for studying emergent communication with the modality of sketches.

This paper introduces a new interpretation of the Variational Autoencoder framework by taking a fully geometric point of view. We argue that vanilla VAE models unveil naturally a Riemannian structure in their latent space and that taking into consideration those geometrical aspects can lead to better interpolations and an improved generation procedure. This new proposed sampling method consists in sampling from the uniform distribution deriving intrinsically from the learned Riemannian latent space and we show that using this scheme can make a vanilla VAE competitive and even better than more advanced versions on several benchmark datasets. Since generative models are known to be sensitive to the number of training samples we also stress the method's robustness in the low data regime.

**Semantic Probabilistic Layers for Neuro-Symbolic Learning**

Kareem Ahmed · Stefano Teso · Kai-Wei Chang · Guy Van den Broeck · Antonio Vergari

We design a predictive layer for structured-output prediction (SOP) that can be plugged into any neural network guaranteeing its predictions are consistent with a set of predefined symbolic constraints. Our Semantic Probabilistic Layer (SPL) can model intricate correlations, and hard constraints, over a structured output space all while being amenable to end-to-end learning via maximum likelihood.SPLs combine exact probabilistic inference with logical reasoning in a clean and modular way, learning complex distributions and restricting their support to solutions of the constraint. As such, they can faithfully, and efficiently, model complex SOP tasks beyond the reach of alternative neuro-symbolic approaches. We empirically demonstrate that SPLs outperform these competitors in terms of accuracy on challenging SOP tasks such as hierarchical multi-label classification, pathfinding and preference learning, while retaining perfect constraint satisfaction.

**DevFly: Bio-Inspired Development of Binary Connections for Locality Preserving Sparse Codes**

Tianqi Wei · Rana Alkhoury Maroun · Qinghai Guo · Barbara Webb

Neural circuits undergo developmental processes which can be influenced by experience. Here we explore a bio-inspired development process to form the connections in a network used for locality sensitive hashing. The network is a simplified model of the insect mushroom body, which has sparse connections from the input layer to a second layer of higher dimension, forming a sparse code. In previous versions of this model, connectivity between the layers is random. We investigate whether the performance of the hash, evaluated in nearest neighbour query tasks, can be improved by process of developing the connections, in which the strongest input dimensions in successive samples are wired to each successive coding dimension. Experiments show that the accuracy of searching for nearest neighbours is improved, although performance is dependent on the parameter values and datasets used. Our approach is also much faster than alternative methods that have been proposed for training the connections in this model. Importantly, the development process does not impact connections built at an earlier stage, which should provide stable coding results for simultaneous learning in a downstream network.

**Trap and Replace: Defending Backdoor Attacks by Trapping Them into an Easy-to-Replace Subnetwork**

Haotao Wang · Junyuan Hong · Aston Zhang · Jiayu Zhou · Zhangyang Wang

Deep neural networks (DNNs) are vulnerable to backdoor attacks. Previous works have shown it extremely challenging to unlearn the undesired backdoor behavior from the network, since the entire network can be affected by the backdoor samples. In this paper, we propose a brand-new backdoor defense strategy, which makes it much easier to remove the harmful influence of backdoor samples from the model. Our defense strategy, \emph{Trap and Replace}, consists of two stages. In the first stage, we bait and trap the backdoors in a small and easy-to-replace subnetwork. Specifically, we add an auxiliary image reconstruction head on top of the stem network shared with a light-weighted classification head. The intuition is that the auxiliary image reconstruction task encourages the stem network to keep sufficient low-level visual features that are hard to learn but semantically correct, instead of overfitting to the easy-to-learn but semantically incorrect backdoor correlations. As a result, when trained on backdoored datasets, the backdoors are easily baited towards the unprotected classification head, since it is much more vulnerable than the shared stem, leaving the stem network hardly poisoned. In the second stage, we replace the poisoned light-weighted classification head with an untainted one, by re-training it from scratch only on a small holdout dataset with clean samples, while fixing the stem network. As a result, both the stem and the classification head in the final network are hardly affected by backdoor training samples. We evaluate our method against ten different backdoor attacks. Our method outperforms previous state-of-the-art methods by up to $20.57\%$, $9.80\%$, and $13.72\%$ attack success rate and on-average $3.14\%$, $1.80\%$, and $1.21\%$ clean classification accuracy on CIFAR10, GTSRB, and ImageNet-12, respectively. Code is available at https://github.com/VITA-Group/Trap-and-Replace-Backdoor-Defense.

**NOTE: Robust Continual Test-time Adaptation Against Temporal Correlation**

Taesik Gong · Jongheon Jeong · Taewon Kim · Yewon Kim · Jinwoo Shin · Sung-Ju Lee

Test-time adaptation (TTA) is an emerging paradigm that addresses distributional shifts between training and testing phases without additional data acquisition or labeling cost; only unlabeled test data streams are used for continual model adaptation. Previous TTA schemes assume that the test samples are independent and identically distributed (i.i.d.), even though they are often temporally correlated (non-i.i.d.) in application scenarios, e.g., autonomous driving. We discover that most existing TTA methods fail dramatically under such scenarios. Motivated by this, we present a new test-time adaptation scheme that is robust against non-i.i.d. test data streams. Our novelty is mainly two-fold: (a) Instance-Aware Batch Normalization (IABN) that corrects normalization for out-of-distribution samples, and (b) Prediction-balanced Reservoir Sampling (PBRS) that simulates i.i.d. data stream from non-i.i.d. stream in a class-balanced manner. Our evaluation with various datasets, including real-world non-i.i.d. streams, demonstrates that the proposed robust TTA not only outperforms state-of-the-art TTA algorithms in the non-i.i.d. setting, but also achieves comparable performance to those algorithms under the i.i.d. assumption. Code is available at https://github.com/TaesikGong/NOTE.

**Periodic Graph Transformers for Crystal Material Property Prediction**

Keqiang Yan · Yi Liu · Yuchao Lin · Shuiwang Ji

We consider representation learning on periodic graphs encoding crystal materials. Different from regular graphs, periodic graphs consist of a minimum unit cell repeating itself on a regular lattice in 3D space. How to effectively encode these periodic structures poses unique challenges not present in regular graph representation learning. In addition to being E(3) invariant, periodic graph representations need to be periodic invariant. That is, the learned representations should be invariant to shifts of cell boundaries as they are artificially imposed. Furthermore, the periodic repeating patterns need to be captured explicitly as lattices of different sizes and orientations may correspond to different materials. In this work, we propose a transformer architecture, known as Matformer, for periodic graph representation learning. Our Matformer is designed to be invariant to periodicity and can capture repeating patterns explicitly. In particular, Matformer encodes periodic patterns by efficient use of geometric distances between the same atoms in neighboring cells. Experimental results on multiple common benchmark datasets show that our Matformer outperforms baseline methods consistently. In addition, our results demonstrate the importance of periodic invariance and explicit repeating pattern encoding for crystal representation learning. Our code is publicly available at https://github.com/YKQ98/Matformer.

**MCVD - Masked Conditional Video Diffusion for Prediction, Generation, and Interpolation**

Vikram Voleti · Alexia Jolicoeur-Martineau · Chris Pal

Video prediction is a challenging task. The quality of video frames from current state-of-the-art (SOTA) generative models tends to be poor and generalization beyond the training data is difficult. Furthermore, existing prediction frameworks are typically not capable of simultaneously handling other video-related tasks such as unconditional generation or interpolation. In this work, we devise a general-purpose framework called Masked Conditional Video Diffusion (MCVD) for all of these video synthesis tasks using a probabilistic conditional score-based denoising diffusion model, conditioned on past and/or future frames. We train the model in a manner where we randomly and independently mask all the past frames or all the future frames. This novel but straightforward setup allows us to train a single model that is capable of executing a broad range of video tasks, specifically: future/past prediction -- when only future/past frames are masked; unconditional generation -- when both past and future frames are masked; and interpolation -- when neither past nor future frames are masked. Our experiments show that this approach can generate high-quality frames for diverse types of videos. Our MCVD models are built from simple non-recurrent 2D-convolutional architectures, conditioning on blocks of frames and generating blocks of frames. We generate videos of arbitrary lengths autoregressively in a block-wise manner. Our approach yields SOTA results across standard video prediction and interpolation benchmarks, with computation times for training models measured in 1-12 days using $\le$ 4 GPUs. Project page: \url{https://mask-cond-video-diffusion.github.io}Code: \url{https://mask-cond-video-diffusion.github.io/}

**Approximation with CNNs in Sobolev Space: with Applications to Classification**

Guohao Shen · Yuling Jiao · Yuanyuan Lin · Jian Huang

We derive a novel approximation error bound with explicit prefactor for Sobolev-regular functions using deep convolutional neural networks (CNNs). The bound is non-asymptotic in terms of the network depth and filter lengths, in a rather flexible way. For Sobolev-regular functions which can be embedded into the H\"older space, the prefactor of our error bound depends on the ambient dimension polynomially instead of exponentially as in most existing results, which is of independent interest. We also establish a new approximation result when the target function is supported on an approximate lower-dimensional manifold. We apply our results to establish non-asymptotic excess risk bounds for classification using CNNs with convex surrogate losses, including the cross-entropy loss, the hinge loss (SVM), the logistic loss, the exponential loss and the least squares loss. We show that the classification methods with CNNs can circumvent the curse of dimensionality if input data is supported on a neighborhood of a low-dimensional manifold.

**MultiGuard: Provably Robust Multi-label Classification against Adversarial Examples**

Jinyuan Jia · Wenjie Qu · Neil Gong

Multi-label classification, which predicts a set of labels for an input, has many applications. However, multiple recent studies showed that multi-label classification is vulnerable to adversarial examples. In particular, an attacker can manipulate the labels predicted by a multi-label classifier for an input via adding carefully crafted, human-imperceptible perturbation to it. Existing provable defenses for multi-class classification achieve sub-optimal provable robustness guarantees when generalized to multi-label classification. In this work, we propose MultiGuard, the first provably robust defense against adversarial examples to multi-label classification. Our MultiGuard leverages randomized smoothing, which is the state-of-the-art technique to build provably robust classifiers. Specifically, given an arbitrary multi-label classifier, our MultiGuard builds a smoothed multi-label classifier via adding random noise to the input. We consider isotropic Gaussian noise in this work. Our major theoretical contribution is that we show a certain number of ground truth labels of an input are provably in the set of labels predicted by our MultiGuard when the $\ell_2$-norm of the adversarial perturbation added to the input is bounded. Moreover, we design an algorithm to compute our provable robustness guarantees. Empirically, we evaluate our MultiGuard on VOC 2007, MS-COCO, and NUS-WIDE benchmark datasets. Our code is available at: https://github.com/quwenjie/MultiGuard

Spiking neural networks have attracted increasing attention in recent years due to their potential of handling time-dependent data. Many algorithms and techniques have been developed; however, theoretical understandings of many aspects of spiking neural networks are far from clear. A recent work [Zhang and Zhou, 2021] disclosed that typical spiking neural networks could hardly work on spatio-temporal data due to their bifurcation dynamics and suggested that the self-connection structure has to be added. In this paper, we theoretically investigate the approximation ability and computational efficiency of spiking neural networks with self connections, and show that the self-connection structure enables spiking neural networks to approximate discrete dynamical systems using a polynomial number of parameters within polynomial time complexities. Our theoretical results may shed some insight for the future studies of spiking neural networks.

**CogView2: Faster and Better Text-to-Image Generation via Hierarchical Transformers**

Ming Ding · Wendi Zheng · Wenyi Hong · Jie Tang

Development of transformer-based text-to-image models is impeded by its slow generation and complexity, for high-resolution images. In this work, we put forward a solution based on hierarchical transformers and local parallel autoregressive generation. We pretrain a 6B-parameter transformer with a simple and flexible self-supervised task, a cross-modal general language model (CogLM), and fine-tune it for fast super-resolution. The new text-to-image system, CogView2, shows very competitive generation compared to concurrent state-of-the-art DALL-E-2, and naturally supports interactive text-guided editing on images.

Semantic segmentation has a broad range of applications, but its real-world impact has been significantly limited by the prohibitive annotation costs necessary to enable deployment. Segmentation methods that forgo supervision can side-step these costs, but exhibit the inconvenient requirement to provide labelled examples from the target distribution to assign concept names to predictions. An alternative line of work in language-image pre-training has recently demonstrated the potential to produce models that can both assign names across large vocabularies of concepts and enable zero-shot transfer for classification, but do not demonstrate commensurate segmentation abilities.We leverage the retrieval abilities of one such language-image pre-trained model, CLIP, to dynamically curate training sets from unlabelled images for arbitrary collections of concept names, and leverage the robust correspondences offered by modern image representations to co-segment entities among the resulting collections. The synthetic segment collections are then employed to construct a segmentation model (without requiring pixel labels) whose knowledge of concepts is inherited from the scalable pre-training process of CLIP. We demonstrate that our approach, termed Retrieve and Co-segment (ReCo) performs favourably to conventional unsupervised segmentation approaches while inheriting the convenience of nameable predictions and zero-shot transfer. We also demonstrate ReCo’s ability to generate specialist segmenters for extremely rare objects.

Consider learning a decision support assistant to serve as an intermediary between (oracle) expert behavior and (imperfect) human behavior: At each time, the algorithm observes an action chosen by a fallible agent, and decides whether to *accept* that agent's decision, *intervene* with an alternative, or *request* the expert's opinion. For instance, in clinical diagnosis, fully-autonomous machine behavior is often beyond ethical affordances, thus real-world decision support is often limited to monitoring and forecasting. Instead, such an intermediary would strike a prudent balance between the former (purely prescriptive) and latter (purely descriptive) approaches, while providing an efficient interface between human mistakes and expert feedback. In this work, we first formalize the sequential problem of *online decision mediation*---that is, of simultaneously learning and evaluating mediator policies from scratch with *abstentive feedback*: In each round, deferring to the oracle obviates the risk of error, but incurs an upfront penalty, and reveals the otherwise hidden expert action as a new training data point. Second, we motivate and propose a solution that seeks to trade off (immediate) loss terms against (future) improvements in generalization error; in doing so, we identify why conventional bandit algorithms may fail. Finally, through experiments and sensitivities on a variety of datasets, we illustrate consistent gains over applicable benchmarks on performance measures with respect to the mediator policy, the learned model, and the decision-making system as a whole.

The level of autonomy is increasing in systems spanning multiple domains, but these systems still experience failures. One way to mitigate the risk of failures is to integrate human oversight of the autonomous systems and rely on the human to take control when the autonomy fails. In this work, we formulate a method of collaborative decision making through action suggestions that improves action selection without taking control of the system. Our approach uses each suggestion efficiently by incorporating the implicit information shared through suggestions to modify the agent's belief and achieves better performance with fewer suggestions than naively following the suggested actions. We assume collaborative agents share the same objective and communicate through valid actions. By assuming the suggested action is dependent only on the state, we can incorporate the suggested action as an independent observation of the environment. The assumption of a collaborative environment enables us to use the agent's policy to estimate the distribution over action suggestions. We propose two methods that use suggested actions and demonstrate the approach through simulated experiments. The proposed methodology results in increased performance while also being robust to suboptimal suggestions.

**When does dough become a bagel? Analyzing the remaining mistakes on ImageNet**

Vijay Vasudevan · Benjamin Caine · Raphael Gontijo Lopes · Sara Fridovich-Keil · Rebecca Roelofs

Image classification accuracy on the ImageNet dataset has been a barometer for progress in computer vision over the last decade. Several recent papers have questioned the degree to which the benchmark remains useful to the community, yet innovations continue to contribute gains to performance, with today's largest models achieving 90%+ top-1 accuracy. To help contextualize progress on ImageNet and provide a more meaningful evaluation for today's state-of-the-art models, we manually review and categorize every remaining mistake that a few top models make in order to provide insight into the long-tail of errors on one of the most benchmarked datasets in computer vision. We focus on the multi-label subset evaluation of ImageNet, where today's best models achieve upwards of 97% top-1 accuracy. Our analysis reveals that nearly half of the supposed mistakes are not mistakes at all, and we uncover new valid multi-labels, demonstrating that, without careful review, we are significantly underestimating the performance of these models. On the other hand, we also find that today's best models still make a significant number of mistakes (40%) that are obviously wrong to human reviewers. To calibrate future progress on ImageNet, we provide an updated multi-label evaluation set, and we curate ImageNet-Major: a 68-example "major error" slice of the obvious mistakes made by today's top models -- a slice where models should achieve near perfection, but today are far from doing so.

**Toward Equation of Motion for Deep Neural Networks: Continuous-time Gradient Descent and Discretization Error Analysis**

Taiki Miyagawa

We derive and solve an ``Equation of Motion'' (EoM) for deep neural networks (DNNs), a differential equation that precisely describes the discrete learning dynamics of DNNs. Differential equations are continuous but have played a prominent role even in the study of discrete optimization (gradient descent (GD) algorithms). However, there still exist gaps between differential equations and the actual learning dynamics of DNNs due to discretization error. In this paper, we start from gradient flow (GF) and derive a counter term that cancels the discretization error between GF and GD. As a result, we obtain EoM, a continuous differential equation that precisely describes the discrete learning dynamics of GD. We also derive discretization error to show to what extent EoM is precise. In addition, we apply EoM to two specific cases: scale- and translation-invariant layers. EoM highlights differences between continuous and discrete GD, indicating the importance of the counter term for a better description of the discrete learning dynamics of GD. Our experimental results support our theoretical findings.

**Revisiting Optimal Convergence Rate for Smooth and Non-convex Stochastic Decentralized Optimization**

Kun Yuan · Xinmeng Huang · Yiming Chen · Xiaohan Zhang · Yingya Zhang · Pan Pan

While numerous effective decentralized algorithms have been proposed with theoretical guarantees and empirical successes, the performance limits in decentralized optimization, especially the influence of network topology and its associated weight matrix on the optimal convergence rate, have not been fully understood. While Lu and Sa have recently provided an optimal rate for non-convex stochastic decentralized optimization using weight matrices associated with linear graphs, the optimal rate with general weight matrices remains unclear. This paper revisits non-convex stochastic decentralized optimization and establishes an optimal convergence rate with general weight matrices. In addition, we also establish the first optimal rate when non-convex loss functions further satisfy the Polyak-Lojasiewicz (PL) condition. Following existing lines of analysis in literature cannot achieve these results. Instead, we leverage the Ring-Lattice graph to admit general weight matrices while maintaining the optimal relation between the graph diameter and weight matrix connectivity. Lastly, we develop a new decentralized algorithm to attain the above two optimal rates up to logarithm factors.

**Differentially Private Linear Sketches: Efficient Implementations and Applications**

Fuheng Zhao · Dan Qiao · Rachel Redberg · Divyakant Agrawal · Amr El Abbadi · Yu-Xiang Wang

Linear sketches have been widely adopted to process fast data streams, and they can be used to accurately answer frequency estimation, approximate top K items, and summarize data distributions. When data are sensitive, it is desirable to provide privacy guarantees for linear sketches to preserve private information while delivering useful results with theoretical bounds. We show that linear sketches can ensure privacy and maintain their unique properties with a small amount of noise added at initialization. From the differentially private linear sketches, we showcase that the state-of-the-art quantile sketch in the turnstile model can also be private and maintain high performance. Experiments further demonstrate that our proposed differentially private sketches are quantitatively and qualitatively similar to noise-free sketches with high utilization on synthetic and real datasets.

**Pruning has a disparate impact on model accuracy**

Cuong Tran · Ferdinando Fioretto · Jung-Eun Kim · Rakshit Naidu

Network pruning is a widely-used compression technique that is able to significantly scale down overparameterized models with minimal loss of accuracy. This paper shows that pruning may create or exacerbate disparate impacts. The paper sheds light on the factors to cause such disparities, suggesting differences in gradient norms and distance to decision boundary across groups to be responsible for this critical issue. It analyzes these factors in detail, providing both theoretical and empirical support, and proposes a simple, yet effective, solution that mitigates the disparate impacts caused by pruning.

**Differentiable Analog Quantum Computing for Optimization and Control**

Jiaqi Leng · Yuxiang Peng · Yi-Ling Qiao · Ming Lin · Xiaodi Wu

We formulate the first differentiable analog quantum computing framework with specific parameterization design at the analog signal (pulse) level to better exploit near-term quantum devices via variational methods. We further propose a scalable approach to estimate the gradients of quantum dynamics using a forward pass with Monte Carlo sampling, which leads to a quantum stochastic gradient descent algorithm for scalable gradient-based training in our framework. Applying our framework to quantum optimization and control, we observe a significant advantage of differentiable analog quantum computing against SOTAs based on parameterized digital quantum circuits by {\em orders of magnitude}.

This paper uncovers a simple but rather surprising connection: it shows that the well-known convex-concave procedure (CCCP) and its generalization to constrained problems are both special cases of the Frank-Wolfe (FW) method. This connection not only provides insight of deep (in our opinion) pedagogical value, but also transfers the recently discovered convergence theory of nonconvex Frank-Wolfe methods immediately to CCCP, closing a long-standing gap in its non-asymptotic convergence theory. We hope the viewpoint uncovered by this paper spurs the transfer of other advances made for FW to both CCCP and its generalizations.

**Towards Optimal Communication Complexity in Distributed Non-Convex Optimization**

Kumar Kshitij Patel · Lingxiao Wang · Blake Woodworth · Brian Bullins · Nati Srebro

We study the problem of distributed stochastic non-convex optimization with intermittent communication. We consider the full participation setting where $M$ machines work in parallel over $R$ communication rounds and the partial participation setting where $M$ machines are sampled independently every round from some meta-distribution over machines. We propose and analyze a new algorithm that improves existing methods by requiring fewer and lighter variance reduction operations. We also present lower bounds, showing our algorithm is either $\textit{optimal}$ or $\textit{almost optimal}$ in most settings. Numerical experiments demonstrate the superior performance of our algorithm.

We develop a new algorithm for non-convex stochastic optimization that finds an $\epsilon$-critical point in the optimal $O(\epsilon^{-3})$ stochastic gradient and Hessian-vector product computations. Our algorithm uses Hessian-vector products to "correct'' a bias term in the momentum of SGD with momentum. This leads to better gradient estimates in a manner analogous to variance reduction methods. In contrast to prior work, we do not require excessively large batch sizes and are able to provide an adaptive algorithm whose convergence rate automatically improves with decreasing variance in the gradient estimates. We validate our results on a variety of large-scale deep learning architectures and benchmarks tasks.

**Data-Efficient Structured Pruning via Submodular Optimization**

Marwa El Halabi · Suraj Srinivas · Simon Lacoste-Julien

Structured pruning is an effective approach for compressing large pre-trained neural networks without significantly affecting their performance. However, most current structured pruning methods do not provide any performance guarantees, and often require fine-tuning, which makes them inapplicable in the limited-data regime. We propose a principled data-efficient structured pruning method based on submodular optimization. In particular, for a given layer, we select neurons/channels to prune and corresponding new weights for the next layer, that minimize the change in the next layer's input induced by pruning. We show that this selection problem is a weakly submodular maximization problem, thus it can be provably approximated using an efficient greedy algorithm. Our method is guaranteed to have an exponentially decreasing error between the original model and the pruned model outputs w.r.t the pruned size, under reasonable assumptions. It is also one of the few methods in the literature that uses only a limited-number of training data and no labels. Our experimental results demonstrate that our method outperforms state-of-the-art methods in the limited-data regime.

**Safe Opponent-Exploitation Subgame Refinement**

Mingyang Liu · Chengjie Wu · Qihan Liu · Yansen Jing · Jun Yang · Pingzhong Tang · Chongjie Zhang

In zero-sum games, an NE strategy tends to be overly conservative confronted with opponents of limited rationality, because it does not actively exploit their weaknesses. From another perspective, best responding to an estimated opponent model is vulnerable to estimation errors and lacks safety guarantees. Inspired by the recent success of real-time search algorithms in developing superhuman AI, we investigate the dilemma of safety and opponent exploitation and present a novel real-time search framework, called Safe Exploitation Search (SES), which continuously interpolates between the two extremes of online strategy refinement. We provide SES with a theoretically upper-bounded exploitability and a lower-bounded evaluation performance. Additionally, SES enables computationally efficient online adaptation to a possibly updating opponent model, while previous safe exploitation methods have to recompute for the whole game. Empirical results show that SES significantly outperforms NE baselines and previous algorithms while keeping exploitability low at the same time.

**Provably Feedback-Efficient Reinforcement Learning via Active Reward Learning**

Dingwen Kong · Lin Yang

An appropriate reward function is of paramount importance in specifying a task in reinforcement learning (RL). Yet, it is known to be extremely challenging in practice to design a correct reward function for even simple tasks. Human-in-the-loop (HiL) RL allows humans to communicate complex goals to the RL agent by providing various types of feedback. However, despite achieving great empirical successes, HiL RL usually requires \emph{too much} feedback from a human teacher and also suffers from insufficient theoretical understanding. In this paper, we focus on addressing this issue from a theoretical perspective, aiming to provide provably feedback-efficient algorithmic frameworks that take human-in-the-loop to specify rewards of given tasks. We provide an \emph{active-learning}-based RL algorithm that first explores the environment without specifying a reward function and then asks a human teacher for only a few queries about the rewards of a task at some state-action pairs. After that, the algorithm guarantees to provide a nearly optimal policy for the task with high probability. We show that, even with the presence of random noise in the feedback, the algorithm only takes $\tilde{O}(H{\dim_{R}^2})$ queries on the reward function to provide an $\epsilon$-optimal policy for any $\epsilon > 0$. Here $H$ is the horizon of the RL environment, and $\dim_{R}$ specifies the complexity of the function class representing the reward function. In contrast, standard RL algorithms require to query the reward function for at least $\Omega(\operatorname{poly}(d, 1/\epsilon))$ state-action pairs where $d$ depends on the complexity of the environmental transition.

**Efficient Aggregated Kernel Tests using Incomplete $U$-statistics**

Antonin Schrab · Ilmun Kim · Benjamin Guedj · Arthur Gretton

We propose a series of computationally efficient, nonparametric tests for the two-sample, independence and goodness-of-fit problems, using the Maximum Mean Discrepancy (MMD), Hilbert Schmidt Independence Criterion (HSIC), and Kernel Stein Discrepancy (KSD), respectively. Our test statistics are incomplete $U$-statistics, with a computational cost that interpolates between linear time in the number of samples, and quadratic time, as associated with classical $U$-statistic tests. The three proposed tests aggregate over several kernel bandwidths to detect departures from the null on various scales: we call the resulting tests MMDAggInc, HSICAggInc and KSDAggInc. This procedure provides a solution to the fundamental kernel selection problem as we can aggregate a large number of kernels with several bandwidths without incurring a significant loss of test power. For the test thresholds, we derive a quantile bound for wild bootstrapped incomplete $U$-statistics, which is of independent interest. We derive non-asymptotic uniform separation rates for MMDAggInc and HSICAggInc, and quantify exactly the trade-off between computational efficiency and the attainable rates: this result is novel for tests based on incomplete $U$-statistics, to our knowledge. We further show that in the quadratic-time case, the wild bootstrap incurs no penalty to test power over more widespread permutation-based approaches, since both attain the same minimax optimal rates (which in turn match the rates that use oracle quantiles). We support our claims with numerical experiments on the trade-off between computational efficiency and test power. In all three testing frameworks, our proposed linear-time tests outperform the current linear-time state-of-the-art tests (or at least match their test power).

**Feature Learning in $L_2$-regularized DNNs: Attraction/Repulsion and Sparsity**

Arthur Jacot · Eugene Golikov · Clement Hongler · Franck Gabriel

We study the loss surface of DNNs with $L_{2}$ regularization. Weshow that the loss in terms of the parameters can be reformulatedinto a loss in terms of the layerwise activations $Z_{\ell}$ of thetraining set. This reformulation reveals the dynamics behind featurelearning: each hidden representations $Z_{\ell}$ are optimal w.r.t.to an attraction/repulsion problem and interpolate between the inputand output representations, keeping as little information from theinput as necessary to construct the activation of the next layer.For positively homogeneous non-linearities, the loss can be furtherreformulated in terms of the covariances of the hidden representations,which takes the form of a partially convex optimization over a convexcone.This second reformulation allows us to prove a sparsity result forhomogeneous DNNs: any local minimum of the $L_{2}$-regularized losscan be achieved with at most $N(N+1)$ neurons in each hidden layer(where $N$ is the size of the training set). We show that this boundis tight by giving an example of a local minimum that requires $N^{2}/4$hidden neurons. But we also observe numerically that in more traditionalsettings much less than $N^{2}$ neurons are required to reach theminima.

**Multi-Granularity Cross-modal Alignment for Generalized Medical Visual Representation Learning**

Fuying Wang · Yuyin Zhou · Shujun WANG · Varut Vardhanabhuti · Lequan Yu

Learning medical visual representations directly from paired radiology reports has become an emerging topic in representation learning. However, existing medical image-text joint learning methods are limited by instance or local supervision analysis, ignoring disease-level semantic correspondences. In this paper, we present a novel Multi-Granularity Cross-modal Alignment (MGCA) framework for generalized medical visual representation learning by harnessing the naturally exhibited semantic correspondences between medical image and radiology reports at three different levels, i.e., pathological region-level, instance-level, and disease-level. Specifically, we first incorporate the instance-wise alignment module by maximizing the agreement between image-report pairs. Further, for token-wise alignment, we introduce a bidirectional cross-attention strategy to explicitly learn the matching between fine-grained visual tokens and text tokens, followed by contrastive learning to align them. More important, to leverage the high-level inter-subject relationship semantic (e.g., disease) correspondences, we design a novel cross-modal disease-level alignment paradigm to enforce the cross-modal cluster assignment consistency. Extensive experimental results on seven downstream medical image datasets covering image classification, object detection, and semantic segmentation tasks demonstrate the stable and superior performance of our framework.

**Structure-Preserving 3D Garment Modeling with Neural Sewing Machines**

Xipeng Chen · Guangrun Wang · Dizhong Zhu · Xiaodan Liang · Philip Torr · Liang Lin

3D Garment modeling is a critical and challenging topic in the area of computer vision and graphics, with increasing attention focused on garment representation learning, garment reconstruction, and controllable garment manipulation, whereas existing methods were constrained to model garments under specific categories or with relatively simple topologies. In this paper, we propose a novel Neural Sewing Machine (NSM), a learning-based framework for structure-preserving 3D garment modeling, which is capable of learning representations for garments with diverse shapes and topologies and is successfully applied to 3D garment reconstruction and controllable manipulation. To model generic garments, we first obtain sewing pattern embedding via a unified sewing pattern encoding module, as the sewing pattern can accurately describe the intrinsic structure and the topology of the 3D garment. Then we use a 3D garment decoder to decode the sewing pattern embedding into a 3D garment using the UV-position maps with masks. To preserve the intrinsic structure of the predicted 3D garment, we introduce an inner-panel structure-preserving loss, an inter-panel structure-preserving loss, and a surface-normal loss in the learning process of our framework. We evaluate NSM on the public 3D garment dataset with sewing patterns with diverse garment shapes and categories. Extensive experiments demonstrate that the proposed NSM is capable of representing 3D garments under diverse garment shapes and topologies, realistically reconstructing 3D garments from 2D images with the preserved structure, and accurately manipulating the 3D garment categories, shapes, and topologies, outperforming the state-of-the-art methods by a clear margin.

**WebShop: Towards Scalable Real-World Web Interaction with Grounded Language Agents**

Shunyu Yao · Howard Chen · John Yang · Karthik Narasimhan

Most existing benchmarks for grounding language in interactive environments either lack realistic linguistic elements, or prove difficult to scale up due to substantial human involvement in the collection of data or feedback signals. We develop WebShop – a simulated e-commerce website environment with 1.18 million real-world products and 12,087 crowd-sourced text instructions. In this environment, an agent needs to navigate multiple types of webpages and issue diverse actions to find, customize, and purchase a product given an instruction. WebShop provides several challenges including understanding compositional instructions, query (re-)formulation, dealing with noisy text in webpages, and performing strategic exploration. We collect over 1,600 human trajectories to first validate the benchmark, then train and evaluate a diverse range of agents using reinforcement learning, imitation learning, and pre-trained image and language models. Our best model achieves a task success rate of 29%, which significantly outperforms rule heuristics but is far lower than expert human performance (59%). We also analyze agent and human trajectories and ablate various model components to provide insights for developing future agents with stronger language understanding and decision making abilities. Finally, we show our agent trained on WebShop exhibits non-trivial sim-to-real transfer when evaluated on amazon.com and ebay.com, indicating the potential value of our benchmark for developing practical web agents that can operate in the wild.

**Few-shot Learning for Feature Selection with Hilbert-Schmidt Independence Criterion**

Atsutoshi Kumagai · Tomoharu Iwata · Yasutoshi Ida · Yasuhiro Fujiwara

We propose a few-shot learning method for feature selection that can select relevant features given a small number of labeled instances. Existing methods require many labeled instances for accurate feature selection. However, sufficient instances are often unavailable. We use labeled instances in multiple related tasks to alleviate the lack of labeled instances in a target task. To measure the dependency between each feature and label, we use the Hilbert-Schmidt Independence Criterion, which is a kernel-based independence measure. By modeling the kernel functions with neural networks that take a few labeled instances in a task as input, we can encode the task-specific information to the kernels such that the kernels are appropriate for the task. Feature selection with such kernels is performed by using iterative optimization methods, in which each update step is obtained as a closed-form. This formulation enables us to directly and efficiently minimize the expected test error on features selected by a small number of labeled instances. We experimentally demonstrate that the proposed method outperforms existing feature selection methods.

**Training and Inference on Any-Order Autoregressive Models the Right Way**

Andy Shih · Dorsa Sadigh · Stefano Ermon

Conditional inference on arbitrary subsets of variables is a core problem in probabilistic inference with important applications such as masked language modeling and image inpainting. In recent years, the family of Any-Order Autoregressive Models (AO-ARMs) -- closely related to popular models such as BERT and XLNet -- has shown breakthrough performance in arbitrary conditional tasks across a sweeping range of domains. But, in spite of their success, in this paper we identify significant improvements to be made to previous formulations of AO-ARMs. First, we show that AO-ARMs suffer from redundancy in their probabilistic model, i.e., they define the same distribution in multiple different ways. We alleviate this redundancy by training on a smaller set of univariate conditionals that still maintains support for efficient arbitrary conditional inference. Second, we upweight the training loss for univariate conditionals that are evaluated more frequently during inference. Our method leads to improved performance with no compromises on tractability, giving state-of-the-art likelihoods in arbitrary conditional modeling on text (Text8), image (CIFAR10, ImageNet32), and continuous tabular data domains.

**BagFlip: A Certified Defense Against Data Poisoning**

Yuhao Zhang · Aws Albarghouthi · Loris D'Antoni

Machine learning models are vulnerable to data-poisoning attacks, in which an attacker maliciously modifies the training set to change the prediction of a learned model. In a trigger-less attack, the attacker can modify the training set but not the test inputs, while in a backdoor attack the attacker can also modify test inputs. Existing model-agnostic defense approaches either cannot handle backdoor attacks or do not provide effective certificates (i.e., a proof of a defense). We present BagFlip, a model-agnostic certified approach that can effectively defend against both trigger-less and backdoor attacks. We evaluate BagFlip on image classification and malware detection datasets. BagFlip is equal to or more effective than the state-of-the-art approaches for trigger-less attacks and more effective than the state-of-the-art approaches for backdoor attacks.

We study a sequential matching problem faced by "large" centralized platforms where "jobs" must be matched to "workers" subject to uncertainty about worker skill proficiencies. Jobs arrive at discrete times with "job-types" observable upon arrival. To capture the "choice overload" phenomenon, we posit an unlimited supply of workers where each worker is characterized by a vector of attributes (aka "worker-types") drawn from an underlying population-level distribution. The distribution as well as mean payoffs for possible worker-job type-pairs are unobservables and the platform's goal is to sequentially match incoming jobs to workers in a way that maximizes its cumulative payoffs over the planning horizon. We establish lower bounds on the "regret" of any matching algorithm in this setting and propose a novel rate-optimal learning algorithm that adapts to aforementioned primitives "online." Our learning guarantees highlight a distinctive characteristic of the problem: achievable performance only has a "second-order" dependence on worker-type distributions; we believe this finding may be of interest more broadly.

**How Powerful are K-hop Message Passing Graph Neural Networks**

Jiarui Feng · Yixin Chen · Fuhai Li · Anindya Sarkar · Muhan Zhang

The most popular design paradigm for Graph Neural Networks (GNNs) is 1-hop message passing---aggregating information from 1-hop neighbors repeatedly. However, the expressive power of 1-hop message passing is bounded by the Weisfeiler-Lehman (1-WL) test. Recently, researchers extended 1-hop message passing to $K$-hop message passing by aggregating information from $K$-hop neighbors of nodes simultaneously. However, there is no work on analyzing the expressive power of $K$-hop message passing. In this work, we theoretically characterize the expressive power of $K$-hop message passing. Specifically, we first formally differentiate two different kernels of $K$-hop message passing which are often misused in previous works. We then characterize the expressive power of $K$-hop message passing by showing that it is more powerful than 1-WL and can distinguish almost all regular graphs. Despite the higher expressive power, we show that $K$-hop message passing still cannot distinguish some simple regular graphs and its expressive power is bounded by 3-WL. To further enhance its expressive power, we introduce a KP-GNN framework, which improves $K$-hop message passing by leveraging the peripheral subgraph information in each hop. We show that KP-GNN can distinguish many distance regular graphs which could not be distinguished by previous distance encoding or 3-WL methods. Experimental results verify the expressive power and effectiveness of KP-GNN. KP-GNN achieves competitive results across all benchmark datasets.

**Global Convergence of Direct Policy Search for State-Feedback $\mathcal{H}_\infty$ Robust Control: A Revisit of Nonsmooth Synthesis with Goldstein Subdifferential**

Xingang Guo · Bin Hu

Direct policy search has been widely applied in modern reinforcement learning and continuous control. However, the theoretical properties of direct policy search on nonsmooth robust control synthesis have not been fully understood. The optimal $\mathcal{H}_\infty$ control framework aims at designing a policy to minimize the closed-loop $\mathcal{H}_\infty$ norm, and is arguably the most fundamental robust control paradigm. In this work, we show that direct policy search is guaranteed to find the global solution of the robust $\mathcal{H}_\infty$ state-feedback control design problem. Notice that policy search for optimal $\mathcal{H}_\infty$ control leads to a constrained nonconvex nonsmooth optimization problem, where the nonconvex feasible set consists of all the policies stabilizing the closed-loop dynamics. We show that for this nonsmooth optimization problem, all Clarke stationary points are global minimum. Next, we identify the coerciveness of the closed-loop $\mathcal{H}_\infty$ objective function, and prove that all the sublevel sets of the resultant policy search problem are compact. Based on these properties, we show that Goldstein's subgradient method and its implementable variants can be guaranteed to stay in the nonconvex feasible set and eventually find the global optimal solution of the $\mathcal{H}_\infty$ state-feedback synthesis problem. Our work builds a new connection between nonconvex nonsmooth optimization theory and robust control, leading to an interesting global convergence result for direct policy search on optimal $\mathcal{H}_\infty$ synthesis.

**CARLANE: A Lane Detection Benchmark for Unsupervised Domain Adaptation from Simulation to multiple Real-World Domains**

Bonifaz Stuhr · Johann Haselberger · Julian Gebele

Unsupervised Domain Adaptation demonstrates great potential to mitigate domain shifts by transferring models from labeled source domains to unlabeled target domains. While Unsupervised Domain Adaptation has been applied to a wide variety of complex vision tasks, only few works focus on lane detection for autonomous driving. This can be attributed to the lack of publicly available datasets. To facilitate research in these directions, we propose CARLANE, a 3-way sim-to-real domain adaptation benchmark for 2D lane detection. CARLANE encompasses the single-target datasets MoLane and TuLane and the multi-target dataset MuLane. These datasets are built from three different domains, which cover diverse scenes and contain a total of 163K unique images, 118K of which are annotated. In addition we evaluate and report systematic baselines, including our own method, which builds upon Prototypical Cross-domain Self-supervised Learning. We find that false positive and false negative rates of the evaluated domain adaptation methods are high compared to those of fully supervised baselines. This affirms the need for benchmarks such as CARLANE to further strengthen research in Unsupervised Domain Adaptation for lane detection. CARLANE, all evaluated models and the corresponding implementations are publicly available at https://carlanebenchmark.github.io.

**PEER: A Comprehensive and Multi-Task Benchmark for Protein Sequence Understanding**

Minghao Xu · Zuobai Zhang · Jiarui Lu · Zhaocheng Zhu · Yangtian Zhang · Ma Chang · Runcheng Liu · Jian Tang

We are now witnessing significant progress of deep learning methods in a variety of tasks (or datasets) of proteins. However, there is a lack of a standard benchmark to evaluate the performance of different methods, which hinders the progress of deep learning in this field. In this paper, we propose such a benchmark called PEER, a comprehensive and multi-task benchmark for Protein sEquence undERstanding. PEER provides a set of diverse protein understanding tasks including protein function prediction, protein localization prediction, protein structure prediction, protein-protein interaction prediction, and protein-ligand interaction prediction. We evaluate different types of sequence-based methods for each task including traditional feature engineering approaches, different sequence encoding methods as well as large-scale pre-trained protein language models. In addition, we also investigate the performance of these methods under the multi-task learning setting. Experimental results show that large-scale pre-trained protein language models achieve the best performance for most individual tasks, and jointly training multiple tasks further boosts the performance. The datasets and source codes of this benchmark will be open-sourced soon.

**OpenFWI: Large-scale Multi-structural Benchmark Datasets for Full Waveform Inversion**

Chengyuan Deng · Shihang Feng · Hanchen Wang · Xitong Zhang · Peng Jin · Yinan Feng · Qili Zeng · Yinpeng Chen · Youzuo Lin

Full waveform inversion (FWI) is widely used in geophysics to reconstruct high-resolution velocity maps from seismic data. The recent success of data-driven FWI methods results in a rapidly increasing demand for open datasets to serve the geophysics community. We present OpenFWI, a collection of large-scale multi-structural benchmark datasets, to facilitate diversified, rigorous, and reproducible research on FWI. In particular, OpenFWI consists of $12$ datasets ($2.1$TB in total) synthesized from multiple sources. It encompasses diverse domains in geophysics (interface, fault, CO$_2$ reservoir, etc.), covers different geological subsurface structures (flat, curve, etc.), and contain various amounts of data samples (2K - 67K). It also includes a dataset for 3D FWI. Moreover, we use OpenFWI to perform benchmarking over four deep learning methods, covering both supervised and unsupervised learning regimes. Along with the benchmarks, we implement additional experiments, including physics-driven methods, complexity analysis, generalization study, uncertainty quantification, and so on, to sharpen our understanding of datasets and methods. The studies either provide valuable insights into the datasets and the performance, or uncover their current limitations. We hope OpenFWI supports prospective research on FWI and inspires future open-source efforts on AI for science. All datasets and related information can be accessed through our website at https://openfwi-lanl.github.io/

**PDEBench: An Extensive Benchmark for Scientific Machine Learning**

Makoto Takamoto · Timothy Praditia · Raphael Leiteritz · Daniel MacKinlay · Francesco Alesiani · Dirk Pflüger · Mathias Niepert

Machine learning-based modeling of physical systems has experienced increased interest in recent years. Despite some impressive progress, there is still a lack of benchmarks for Scientific ML that are easy to use but still challenging and repre- sentative of a wide range of problems. We introduce PDEBENCH, a benchmark suite of time-dependent simulation tasks based on Partial Differential Equations (PDEs). PDEBENCH comprises both code and data to benchmark the performance of novel machine learning models against both classical numerical simulations and machine learning baselines. Our proposed set of benchmark problems con- tribute the following unique features: (1) A much wider range of PDEs compared to existing benchmarks, ranging from relatively common examples to more real- istic and difficult problems; (2) much larger ready-to-use datasets compared to prior work, comprising multiple simulation runs across a larger number of ini- tial and boundary conditions and PDE parameters; (3) more extensible source codes with user-friendly APIs for data generation and baseline results with popular machine learning models (FNO, U-Net, PINN, Gradient-Based Inverse Method). PDEBENCH allows researchers to extend the benchmark freely for their own pur- poses using a standardized API and to compare the performance of new models to existing baseline methods. We also propose new evaluation metrics with the aim to provide a more holistic understanding of learning methods in the context of Scientific ML. With those metrics we identify tasks which are challenging for recent ML methods and propose these tasks as future challenges for the community. The code is available at https://github.com/pdebench/PDEBench.

**AutoWS-Bench-101: Benchmarking Automated Weak Supervision with 100 Labels**

Nicholas Roberts · Xintong Li · Tzu-Heng Huang · Dyah Adila · Spencer Schoenberg · Cheng-Yu Liu · Lauren Pick · Haotian Ma · Aws Albarghouthi · Frederic Sala

Weak supervision (WS) is a powerful method to build labeled datasets for training supervised models in the face of little-to-no labeled data. It replaces hand-labeling data with aggregating multiple noisy-but-cheap label estimates expressed by labeling functions (LFs). While it has been used successfully in many domains, weak supervision's application scope is limited by the difficulty of constructing labeling functions for domains with complex or high-dimensional features. To address this, a handful of methods have proposed automating the LF design process using a small set of ground truth labels. In this work, we introduce AutoWS-Bench-101: a framework for evaluating automated WS (AutoWS) techniques in challenging WS settings---a set of diverse application domains on which it has been previously difficult or impossible to apply traditional WS techniques. While AutoWS is a promising direction toward expanding the application-scope of WS, the emergence of powerful methods such as zero-shot foundation models reveal the need to understand how AutoWS techniques compare or cooperate with modern zero-shot or few-shot learners. This informs the central question of AutoWS-Bench-101: given an initial set of 100 labels for each task, we ask whether a practitioner should use an AutoWS method to generate additional labels or use some simpler baseline, such as zero-shot predictions from a foundation model or supervised learning. We observe that it is necessary for AutoWS methods to incorporate signal from foundation models if they are to outperform simple few-shot baselines, and AutoWS-Bench-101 promotes future research in this direction. We conclude with a thorough ablation study of AutoWS methods.

**Why do tree-based models still outperform deep learning on typical tabular data?**

Leo Grinsztajn · Edouard Oyallon · Gael Varoquaux

While deep learning has enabled tremendous progress on text and image datasets, its superiority on tabular data is not clear. We contribute extensive benchmarks of standard and novel deep learning methods as well as tree-based models such as XGBoost and Random Forests, across a large number of datasets and hyperparameter combinations. We define a standard set of 45 datasets from varied domains with clear characteristics of tabular data and a benchmarking methodology accounting for both fitting models and finding good hyperparameters. Results show that tree-based models remain state-of-the-art on medium-sized data ($\sim$10K samples) even without accounting for their superior speed. To understand this gap, we conduct an empirical investigation into the differing inductive biases of tree-based models and neural networks. This leads to a series of challenges which should guide researchers aiming to build tabular-specific neural network: 1) be robust to uninformative features, 2) preserve the orientation of the data, and 3) be able to easily learn irregular functions. To stimulate research on tabular architectures, we contribute a standard benchmark and raw data for baselines: every point of a 20\,000 compute hours hyperparameter search for each learner.

**A Benchmark for Compositional Visual Reasoning**

Aimen Zerroug · Mohit Vaishnav · Julien Colin · Sebastian Musslick · Thomas Serre

A fundamental component of human vision is our ability to parse complex visual scenes and judge the relations between their constituent objects. AI benchmarks for visual reasoning have driven rapid progress in recent years with state-of-the-art systems now reaching human accuracy on some of these benchmarks. Yet, there remains a major gap between humans and AI systems in terms of the sample efficiency with which they learn new visual reasoning tasks. Humans' remarkable efficiency at learning has been at least partially attributed to their ability to harness compositionality -- allowing them to efficiently take advantage of previously gained knowledge when learning new tasks. Here, we introduce a novel visual reasoning benchmark, Compositional Visual Relations (CVR), to drive progress towards the development of more data-efficient learning algorithms. We take inspiration from fluidic intelligence and non-verbal reasoning tests and describe a novel method for creating compositions of abstract rules and generating image datasets corresponding to these rules at scale. Our proposed benchmark includes measures of sample efficiency, generalization, compositionality, and transfer across task rules. We systematically evaluate modern neural architectures and find that convolutional architectures surpass transformer-based architectures across all performance measures in most data regimes. However, all computational models are much less data efficient than humans, even after learning informative visual representations using self-supervision. Overall, we hope our challenge will spur interest in developing neural architectures that can learn to harness compositionality for more efficient learning.

**SoundSpaces 2.0: A Simulation Platform for Visual-Acoustic Learning**

Changan Chen · Carl Schissler · Sanchit Garg · Philip Kobernik · Alexander Clegg · Paul Calamia · Dhruv Batra · Philip Robinson · Kristen Grauman

We introduce SoundSpaces 2.0, a platform for on-the-fly geometry-based audio rendering for 3D environments. Given a 3D mesh of a real-world environment, SoundSpaces can generate highly realistic acoustics for arbitrary sounds captured from arbitrary microphone locations. Together with existing 3D visual assets, it supports an array of audio-visual research tasks, such as audio-visual navigation, mapping, source localization and separation, and acoustic matching. Compared to existing resources, SoundSpaces 2.0 has the advantages of allowing continuous spatial sampling, generalization to novel environments, and configurable microphone and material properties. To our knowledge, this is the first geometry-based acoustic simulation that offers high fidelity and realism while also being fast enough to use for embodied learning. We showcase the simulator's properties and benchmark its performance against real-world audio measurements. In addition, we demonstrate two downstream tasks---embodied navigation and far-field automatic speech recognition---and highlight sim2real performance for the latter. SoundSpaces 2.0 is publicly available to facilitate wider research for perceptual systems that can both see and hear.

**PeRFception: Perception using Radiance Fields**

Yoonwoo Jeong · Seungjoo Shin · Junha Lee · Chris Choy · Anima Anandkumar · Minsu Cho · Jaesik Park

The recent progress in implicit 3D representation, i.e., Neural Radiance Fields (NeRFs), has made accurate and photorealistic 3D reconstruction possible in a differentiable manner. This new representation can effectively convey the information of hundreds of high-resolution images in one compact format and allows photorealistic synthesis of novel views. In this work, using the variant of NeRF called Plenoxels, we create the first large-scale radiance fields datasets for perception tasks, called the PeRFception, which consists of two parts that incorporate both object-centric and scene-centric scans for classification and segmentation. It shows a significant memory compression rate (96.4\%) from the original dataset, while containing both 2D and 3D information in a unified form. We construct the classification and segmentation models that directly take this radiance fields format as input and also propose a novel augmentation technique to avoid overfitting on backgrounds of images. The code and data are publicly available in "https://postech-cvlab.github.io/PeRFception/".

**Nocturne: a scalable driving benchmark for bringing multi-agent learning one step closer to the real world**

Eugene Vinitsky · Nathan Lichtlé · Xiaomeng Yang · Brandon Amos · Jakob Foerster

We introduce \textit{Nocturne}, a new 2D driving simulator for investigating multi-agent coordination under partial observability. The focus of Nocturne is to enable research into inference and theory of mind in real-world multi-agent settings without the computational overhead of computer vision and feature extraction from images. Agents in this simulator only observe an obstructed view of the scene, mimicking human visual sensing constraints. Unlike existing benchmarks that are bottlenecked by rendering human-like observations directly using a camera input, Nocturne uses efficient intersection methods to compute a vectorized set of visible features in a C++ back-end, allowing the simulator to run at $2000+$ steps-per-second. Using open-source trajectory and map data, we construct a simulator to load and replay arbitrary trajectories and scenes from real-world driving data. Using this environment, we benchmark reinforcement-learning and imitation-learning agents and demonstrate that the agents are quite far from human-level coordination ability and deviate significantly from the expert trajectories.

**VeriDark: A Large-Scale Benchmark for Authorship Verification on the Dark Web**

Andrei Manolache · Florin Brad · Antonio Barbalau · Radu Tudor Ionescu · Marius Popescu

The Dark Web represents a hotbed for illicit activity, where users communicate on different market forums in order to exchange goods and services. Law enforcement agencies benefit from forensic tools that perform authorship analysis, in order to identify and profile users based on their textual content. However, authorship analysis has been traditionally studied using corpora featuring literary texts such as fragments from novels or fan fiction, which may not be suitable in a cybercrime context. Moreover, the few works that employ authorship analysis tools for cybercrime prevention usually employ ad-hoc experimental setups and datasets. To address these issues, we release VeriDark: a benchmark comprised of three large scale authorship verification datasets and one authorship identification dataset obtained from user activity from either Dark Web related Reddit communities or popular illicit Dark Web market forums. We evaluate competitive NLP baselines on the three datasets and perform an analysis of the predictions to better understand the limitations of such approaches. We make the datasets and baselines publicly available at https://github.com/bit-ml/VeriDark .

**FACT: Learning Governing Abstractions Behind Integer Sequences**

Peter Belcak · Ard Kastrati · Flavio Schenker · Roger Wattenhofer

Integer sequences are of central importance to the modeling of concepts admitting complete finitary descriptions. We introduce a novel view on the learning of such concepts and lay down a set of benchmarking tasks aimed at conceptual understanding by machine learning models. These tasks indirectly assess model ability to abstract, and challenge them to reason both interpolatively and extrapolatively from the knowledge gained by observing representative examples. To further aid research in knowledge representation and reasoning, we present FACT, the Finitary Abstraction Comprehension Toolkit. The toolkit surrounds a large dataset of integer sequences comprising both organic and synthetic entries, a library for data pre-processing and generation, a set of model performance evaluation tools, and a collection of baseline model implementations, enabling the making of the future advancements with ease.

Euclidean geometry is among the earliest forms of mathematical thinking. While the geometric primitives underlying its constructions, such as perfect lines and circles, do not often occur in the natural world, humans rarely struggle to perceive and reason with them. Will computer vision models trained on natural images show the same sensitivity to Euclidean geometry? Here we explore these questions by studying few-shot generalization in the universe of Euclidean geometry constructions. We introduce Geoclidean, a domain-specific language for Euclidean geometry, and use it to generate two datasets of geometric concept learning tasks for benchmarking generalization judgements of humans and machines. We find that humans are indeed sensitive to Euclidean geometry and generalize strongly from a few visual examples of a geometric concept. In contrast, low-level and high-level visual features from standard computer vision models pretrained on natural images do not support correct generalization. Thus Geoclidean represents a novel few-shot generalization benchmark for geometric concept learning, where the performance of humans and of AI models diverge. The Geoclidean framework and dataset are publicly available for download.

**MBW: Multi-view Bootstrapping in the Wild**

Mosam Dabhi · Chaoyang Wang · Tim Clifford · László Jeni · Ian Fasel · Simon Lucey

Labeling articulated objects in unconstrained settings has a wide variety of applications including entertainment, neuroscience, psychology, ethology, and many fields of medicine. Large offline labeled datasets do not exist for all but the most common articulated object categories (e.g., humans). Hand labeling these landmarks within a video sequence is a laborious task. Learned landmark detectors can help, but can be error-prone when trained from only a few examples. Multi-camera systems that train fine-grained detectors have shown significant promise in detecting such errors, allowing for self-supervised solutions that only need a small percentage of the video sequence to be hand-labeled. The approach, however, is based on calibrated cameras and rigid geometry, making it expensive, difficult to manage, and impractical in real-world scenarios. In this paper, we address these bottlenecks by combining a non-rigid 3D neural prior with deep flow to obtain high-fidelity landmark estimates from videos with only two or three uncalibrated, handheld cameras. With just a few annotations (representing $1-2\%$ of the frames), we are able to produce 2D results comparable to state-of-the-art fully supervised methods, along with 3D reconstructions that are impossible with other existing approaches. Our Multi-view Bootstrapping in the Wild (MBW) approach demonstrates impressive results on standard human datasets, as well as tigers, cheetahs, fish, colobus monkeys, chimpanzees, and flamingos from videos captured casually in a zoo. We release the codebase for MBW as well as this challenging zoo dataset consisting of image frames of tail-end distribution categories with their corresponding 2D and 3D labels generated from minimal human intervention.

**HAPI: A Large-scale Longitudinal Dataset of Commercial ML API Predictions**

Lingjiao Chen · Zhihua Jin · Evan Sabri Eyuboglu · Christopher Ré · Matei Zaharia · James Zou

Commercial ML APIs offered by providers such as Google, Amazon and Microsoft have dramatically simplified ML adoptions in many applications. Numerous companies and academics pay to use ML APIs for tasks such as object detection, OCR and sentiment analysis. Different ML APIs tackling the same task can have very heterogeneous performances. Moreover, the ML models underlying the APIs also evolve over time. As ML APIs rapidly become a valuable marketplace and an integral part of analytics, it is critical to systematically study and compare different APIs with each other and to characterize how individual APIs change over time. However, this practically important topic is currently underexplored due to the lack of data. In this paper, we present HAPI (History of APIs), a longitudinal dataset of 1,761,417 instances of commercial ML API applications (involving APIs from Amazon, Google, IBM, Microsoft and other providers) across diverse tasks including image tagging, speech recognition, and text mining from 2020 to 2022. Each instance consists of a query input for an API (e.g., an image or text) along with the API’s output prediction/annotation and confidence scores. HAPI is the first large-scale dataset of ML API usages and is a unique resource for studying ML as-a-service (MLaaS). As examples of the types of analyses that HAPI enables, we show that ML APIs’ performance changes substantially over time—several APIs’ accuracies dropped on specific benchmark datasets. Even when the API’s aggregate performance stays steady, its error modes can shift across different subtypes of data between 2020 and 2022. Such changes can substantially impact the entire analytics pipelines that use some ML API as a component. We further use HAPI to study commercial APIs’ performance disparities across demographic subgroups over time. HAPI can stimulate more research in the growing field of MLaaS.

**Change Event Dataset for Discovery from Spatio-temporal Remote Sensing Imagery**

Utkarsh Mall · Bharath Hariharan · Kavita Bala

Satellite imagery is increasingly available, high resolution, and temporally detailed. Changes in spatio-temporal datasets such as satellite images are particularly interesting as they reveal the many events and forces that shape our world. However, finding such interesting and meaningful change events from the vast data is challenging. In this paper, we present new datasets for such change events that include semantically meaningful events like road construction. Instead of manually annotating the very large corpus of satellite images, we introduce a novel unsupervised approach that takes a large spatio-temporal dataset from satellite images and finds interesting change events. To evaluate the meaningfulness on these datasets we create 2 benchmarks namely CaiRoad and CalFire which capture the events of road construction and forest fires. These new benchmarks can be used to evaluate semantic retrieval/classification performance. We explore these benchmarks qualitatively and quantitatively by using several methods and show that these new datasets are indeed challenging for many existing methods.

**3DOS: Towards 3D Open Set Learning - Benchmarking and Understanding Semantic Novelty Detection on Point Clouds**

Antonio Alliegro · Francesco Cappio Borlino · Tatiana Tommasi

In recent years there has been significant progress in the field of 3D learning on classification, detection and segmentation problems. The vast majority of the existing studies focus on canonical closed-set conditions, neglecting the intrinsic open nature of the real-world. This limits the abilities of robots and autonomous systems involved in safety-critical applications that require managing novel and unknown signals. In this context exploiting 3D data can be a valuable asset since it provides rich information about the geometry of perceived objects and scenes. With this paper we provide the first broad study on 3D Open Set learning. We introduce 3DOS: a novel testbed for semantic novelty detection that considers several settings with increasing difficulties in terms of semantic (category) shift, and covers both in-domain (synthetic-to-synthetic, real-to-real) and cross-domain (synthetic-to-real) scenarios. Moreover, we investigate the related 2D Open Set literature to understand if and how its recent improvements are effective on 3D data. Our extensive benchmark positions several algorithms in the same coherent picture, revealing their strengths and limitations. The results of our analysis may serve as a reliable foothold for future tailored 3D Open Set methods.

**K-Radar: 4D Radar Object Detection for Autonomous Driving in Various Weather Conditions**

Dong-Hee Paek · SEUNG-HYUN KONG · Kevin Tirta Wijaya

Unlike RGB cameras that use visible light bands (384∼769 THz) and Lidars that use infrared bands (361∼331 THz), Radars use relatively longer wavelength radio bands (77∼81 GHz), resulting in robust measurements in adverse weathers. Unfortunately, existing Radar datasets only contain a relatively small number of samples compared to the existing camera and Lidar datasets. This may hinder the development of sophisticated data-driven deep learning techniques for Radar-based perception. Moreover, most of the existing Radar datasets only provide 3D Radar tensor (3DRT) data that contain power measurements along the Doppler, range, and azimuth dimensions. As there is no elevation information, it is challenging to estimate the 3D bounding box of an object from 3DRT. In this work, we introduce KAIST-Radar (K-Radar), a novel large-scale object detection dataset and benchmark that contains 35K frames of 4D Radar tensor (4DRT) data with power measurements along the Doppler, range, azimuth, and elevation dimensions, together with carefully annotated 3D bounding box labels of objects on the roads. K-Radar includes challenging driving conditions such as adverse weathers (fog, rain, and snow) on various road structures (urban, suburban roads, alleyways, and highways). In addition to the 4DRT, we provide auxiliary measurements from carefully calibrated high-resolution Lidars, surround stereo cameras, and RTK-GPS. We also provide 4DRT-based object detection baseline neural networks (baseline NNs) and show that the height information is crucial for 3D object detection. And by comparing the baseline NN with a similarly-structured Lidar-based neural network, we demonstrate that 4D Radar is a more robust sensor for adverse weather conditions. All codes are available at https://github.com/kaist-avelab/k-radar.

**TempEL: Linking Dynamically Evolving and Newly Emerging Entities**

Klim Zaporojets · Lucie-Aimée Kaffee · Johannes Deleu · Thomas Demeester · Chris Develder · Isabelle Augenstein

In our continuously evolving world, entities change over time and new, previously non-existing or unknown, entities appear. We study how this evolutionary scenario impacts the performance on a well established entity linking (EL) task. For that study, we introduce TempEL, an entity linking dataset that consists of time-stratified English Wikipedia snapshots from 2013 to 2022, from which we collect both anchor mentions of entities, and these target entities’ descriptions. By capturing such temporal aspects, our newly introduced TempEL resource contrasts with currently existing entity linking datasets, which are composed of fixed mentions linked to a single static version of a target Knowledge Base (e.g., Wikipedia 2010 for CoNLL-AIDA). Indeed, for each of our collected temporal snapshots, TempEL contains links to entities that are continual, i.e., occur in all of the years, as well as completely new entities that appear for the first time at some point. Thus, we enable to quantify the performance of current state-of-the-art EL models for: (i) entities that are subject to changes over time in their Knowledge Base descriptions as well as their mentions’ contexts, and (ii) newly created entities that were previously non-existing (e.g., at the time the EL model was trained). Our experimental results show that in terms of temporal performance degradation, (i) continual entities suffer a decrease of up to 3.1% EL accuracy, while (ii) for new entities this accuracy drop is up to 17.9%. This highlights the challenge of the introduced TempEL dataset and opens new research prospects in the area of time-evolving entity disambiguation.

**Benchmarking Heterogeneous Treatment Effect Models through the Lens of Interpretability**

Jonathan Crabbé · Alicia Curth · Ioana Bica · Mihaela van der Schaar

Estimating personalized effects of treatments is a complex, yet pervasive problem. To tackle it, recent developments in the machine learning (ML) literature on heterogeneous treatment effect estimation gave rise to many sophisticated, but opaque, tools: due to their flexibility, modularity and ability to learn constrained representations, neural networks in particular have become central to this literature. Unfortunately, the assets of such black boxes come at a cost: models typically involve countless nontrivial operations, making it difficult to understand what they have learned. Yet, understanding these models can be crucial -- in a medical context, for example, discovered knowledge on treatment effect heterogeneity could inform treatment prescription in clinical practice. In this work, we therefore use post-hoc feature importance methods to identify features that influence the model's predictions. This allows us to evaluate treatment effect estimators along a new and important dimension that has been overlooked in previous work: We construct a benchmarking environment to empirically investigate the ability of personalized treatment effect models to identify predictive covariates -- covariates that determine differential responses to treatment. Our benchmarking environment then enables us to provide new insight into the strengths and weaknesses of different types of treatment effects models as we modulate different challenges specific to treatment effect estimation -- e.g. the ratio of prognostic to predictive information, the possible nonlinearity of potential outcomes and the presence and type of confounding.

**Wukong: A 100 Million Large-scale Chinese Cross-modal Pre-training Benchmark**

Jiaxi Gu · Xiaojun Meng · Guansong Lu · Lu Hou · Niu Minzhe · Xiaodan Liang · Lewei Yao · Runhui Huang · Wei Zhang · Xin Jiang · Chunjing XU · Hang Xu

Vision-Language Pre-training (VLP) models have shown remarkable performance on various downstream tasks. Their success heavily relies on the scale of pre-trained cross-modal datasets. However, the lack of large-scale datasets and benchmarks in Chinese hinders the development of Chinese VLP models and broader multilingual applications. In this work, we release a large-scale Chinese cross-modal dataset named Wukong, which contains 100 million Chinese image-text pairs collected from the web. Wukong aims to benchmark different multi-modal pre-training methods to facilitate the VLP research and community development. Furthermore, we release a group of models pre-trained with various image encoders (ViT-B/ViT-L/SwinT) and also apply advanced pre-training techniques into VLP such as locked-image text tuning, token-wise similarity in contrastive learning, and reduced-token interaction. Extensive experiments and a benchmarking of different downstream tasks including a new largest human-verified image-text test dataset are also provided. Experiments show that Wukong can serve as a promising Chinese pre-training dataset and benchmark for different cross-modal learning methods. For the zero-shot image classification task on 10 datasets, $Wukong_\text{ViT-L}$ achieves an average accuracy of 73.03%. For the image-text retrieval task, it achieves a mean recall of 71.6% on AIC-ICC which is 12.9% higher than WenLan 2.0. Also, our Wukong models are benchmarked on downstream tasks with other variants on multiple datasets, e.g., Flickr8K-CN, Flickr-30K-CN, COCO-CN, et al. More information can be referred to https://wukong-dataset.github.io/wukong-dataset/.

**LIPS - Learning Industrial Physical Simulation benchmark suite**

Milad LEYLI ABADI · Antoine Marot · Jérôme Picault · David Danan · Mouadh Yagoubi · Benjamin Donnot · Seif Attoui · Pavel Dimitrov · Asma Farjallah · Clement Etienam

Physical simulations are at the core of many critical industrial systems. However, today's physical simulators have some limitations such as computation time, dealing with missing or uncertain data, or even non-convergence for some feasible cases. Recently, the use of data-driven approaches to learn complex physical simulations has been considered as a promising approach to address those issues. However, this comes often at the cost of some accuracy which may hinder the industrial use. To drive this new research topic towards a better real-world applicability, we propose a new benchmark suite "Learning Industrial Physical Simulations"(LIPS) to meet the need of developing efficient, industrial application-oriented, augmented simulators. To define how to assess such benchmark performance, we propose a set of four generic categories of criteria. The proposed benchmark suite is a modular and configurable framework that can deal with different physical problems. To demonstrate this ability, we propose in this paper to investigate two distinct use-cases with different physical simulations, namely: the power grid and the pneumatic. For each use case, several benchmarks are described and assessed with existing models. None of the models perform well under all expected criteria, inviting the community to develop new industry-applicable solutions and possibly showcase their performance publicly upon online LIPS instance on Codabench.

**Attraction-Repulsion Spectrum in Neighbor Embeddings**

Jan Niklas Böhm · Philipp Berens · Dmitry Kobak

Neighbor embeddings are a family of methods for visualizing complex high-dimensional data sets using kNN graphs. To find the low-dimensional embedding, these algorithms combine an attractive force between neighboring pairs of points with a repulsive force between all points. One of the most popular examples of such algorithms is t-SNE. Here we empirically show that changing the balance between the attractive and the repulsive forces in t-SNE using the exaggeration parameter yields a spectrum of embeddings, which is characterized by a simple trade-off: stronger attraction can better represent continuous manifold structures, while stronger repulsion can better represent discrete cluster structures and yields higher kNN recall. We find that UMAP embeddings correspond to t-SNE with increased attraction; mathematical analysis shows that this is because the negative sampling optimization strategy employed by UMAP strongly lowers the effective repulsion. Likewise, ForceAtlas2, commonly used for visualizing developmental single-cell transcriptomic data, yields embeddings corresponding to t-SNE with the attraction increased even more. At the extreme of this spectrum lie Laplacian eigenmaps. Our results demonstrate that many prominent neighbor embedding algorithms can be placed onto the attraction-repulsion spectrum, and highlight the inherent trade-offs between them.

**Decimated Framelet System on Graphs and Fast G-Framelet Transforms**

Xuebin Zheng · Bingxin Zhou · Yuguang Wang · Xiaosheng Zhuang

Graph representation learning has many real-world applications, from self-driving LiDAR, 3D computer vision to drug repurposing, protein classification, social networks analysis. An adequate representation of graph data is vital to the learning performance of a statistical or machine learning model for graph-structured data. This paper proposes a novel multiscale representation system for graph data, called decimated framelets, which form a localized tight frame on the graph. The decimated framelet system allows storage of the graph data representation on a coarse-grained chain and processes the graph data at multi scales where at each scale, the data is stored on a subgraph. Based on this, we establish decimated G-framelet transforms for the decomposition and reconstruction of the graph data at multi resolutions via a constructive data-driven filter bank. The graph framelets are built on a chain-based orthonormal basis that supports fast graph Fourier transforms. From this, we give a fast algorithm for the decimated G-framelet transforms, or FGT, that has linear computational complexity O(N) for a graph of size N. The effectiveness for constructing the decimated framelet system and the FGT is demonstrated by a simulated example of random graphs and real-world applications, including multiresolution analysis for traffic network and representation learning of graph neural networks for graph classification tasks.

**On the Approximation of Cooperative Heterogeneous Multi-Agent Reinforcement Learning (MARL) using Mean Field Control (MFC)**

Washim Mondal · Mridul Agarwal · Vaneet Aggarwal · Satish Ukkusuri

Mean field control (MFC) is an effective way to mitigate the curse of dimensionality of cooperative multi-agent reinforcement learning (MARL) problems. This work considers a collection of $N_{\mathrm{pop}}$ heterogeneous agents that can be segregated into $K$ classes such that the $k$-th class contains $N_k$ homogeneous agents. We aim to prove approximation guarantees of the MARL problem for this heterogeneous system by its corresponding MFC problem. We consider three scenarios where the reward and transition dynamics of all agents are respectively taken to be functions of $(1)$ joint state and action distributions across all classes, $(2)$ individual distributions of each class, and $(3)$ marginal distributions of the entire population. We show that, in these cases, the $K$-class MARL problem can be approximated by MFC with errors given as $e_1=\mathcal{O}(\frac{\sqrt{|\mathcal{X}|}+\sqrt{|\mathcal{U}|}}{N_{\mathrm{pop}}}\sum_{k}\sqrt{N_k})$, $e_2=\mathcal{O}(\left[\sqrt{|\mathcal{X}|}+\sqrt{|\mathcal{U}|}\right]\sum_{k}\frac{1}{\sqrt{N_k}})$ and $e_3=\mathcal{O}\left(\left[\sqrt{|\mathcal{X}|}+\sqrt{|\mathcal{U}|}\right]\left[\frac{A}{N_{\mathrm{pop}}}\sum_{k\in[K]}\sqrt{N_k}+\frac{B}{\sqrt{N_{\mathrm{pop}}}}\right]\right)$, respectively, where $A, B$ are some constants and $|\mathcal{X}|,|\mathcal{U}|$ are the sizes of state and action spaces of each agent. Finally, we design a Natural Policy Gradient (NPG) based algorithm that, in the three cases stated above, can converge to an optimal MARL policy within $\mathcal{O}(e_j)$ error with a sample complexity of $\mathcal{O}(e_j^{-3})$, $j\in\{1,2,3\}$, respectively.

**A Unified Statistical Learning Model for Rankings and Scores with Application to Grant Panel Review**

Michael Pearce · Elena A. Erosheva

Rankings and scores are two common data types used by judges to express preferences and/or perceptions of quality in a collection of objects. Numerous models exist to study data of each type separately, but no unified statistical model captures both data types simultaneously without first performing data conversion. We propose the Mallows-Binomial model to close this gap, which combines a Mallows $\phi$ ranking model with Binomial score models through shared parameters that quantify object quality, a consensus ranking, and the level of consensus among judges. We propose an efficient tree-search algorithm to calculate the exact MLE of model parameters, study statistical properties of the model both analytically and through simulation, and apply our model to real data from an instance of grant panel review that collected both scores and partial rankings. Furthermore, we demonstrate how model outputs can be used to rank objects with confidence. The proposed model is shown to sensibly combine information from both scores and rankings to quantify object quality and measure consensus with appropriate levels of statistical uncertainty.

**Rethinking Nonlinear Instrumental Variable Models through Prediction Validity**

Chunxiao Li · Cynthia Rudin · Tyler H. McCormick

Instrumental variables (IV) are widely used in the social and health sciences in situations where a researcher would like to measure a causal effect but cannot perform an experiment. For valid causal inference in an IV model, there must be external (exogenous) variation that (i) has a sufficiently large impact on the variable of interest (called the relevance assumption) and where (ii) the only pathway through which the external variation impacts the outcome is via the variable of interest (called the exclusion restriction). For statistical inference, researchers must also make assumptions about the functional form of the relationship between the three variables. Current practice assumes (i) and (ii) are met, then postulates a functional form with limited input from the data. In this paper, we describe a framework that leverages machine learning to validate these typically unchecked but consequential assumptions in the IV framework, providing the researcher empirical evidence about the quality of the instrument given the data at hand. Central to the proposed approach is the idea of prediction validity. Prediction validity checks that error terms -- which should be independent from the instrument -- cannot be modeled with machine learning any better than a model that is identically zero. We use prediction validity to develop both one-stage and two-stage approaches for IV, and demonstrate their performance on an example relevant to climate change policy.

**Sufficient reductions in regression with mixed predictors**

Efstathia Bura · Liliana Forzani · Rodrigo García Arancibia · Pamela Llop · Diego Tomassi

Most data sets comprise of measurements on continuous and categorical variables. Yet, modeling high-dimensional mixed predictors has received limited attention in the regression and classification statistical literature. We study the general regression problem of inferring on a variable of interest based on high dimensional mixed continuous and binary predictors. The aim is to find a lower dimensional function of the mixed predictor vector that contains all the modeling information in the mixed predictors for the response, which can be either continuous or categorical. The approach we propose identifies sufficient reductions by reversing the regression and modeling the mixed predictors conditional on the response. We derive the maximum likelihood estimator of the sufficient reductions, asymptotic tests for dimension, and a regularized estimator, which simultaneously achieves variable (feature) selection and dimension reduction (feature extraction). We study the performance of the proposed method and compare it with other approaches through simulations and real data examples.

Reproducibility Summary Scope of Reproducibility This work attempts to reproduce the results of the 2021 ICML paper 'To be Robust or to be Fair: Towards Fairness in Adversarial Training.' I first reproduce classwise accuracy and robustness discrepancies resulting from adversarial training, and then implement the authors' proposed Fair Robust Learning (FRL) algorithms for correcting this bias. Methodology In the spirit of education and public accessibility, this work attempts to replicate the results of the paper from first principles using Google Colab resources. To account for the limitations imposed by Colab, a much smaller model and dataset are used. All results can be replicated in approximately 10 GPU hours, within the usual timeout window of an active Colab session. Serialization is also built into the example notebooks in the case of crashes to prevent too much loss, and serialized models are also included in the repository to allow others to explore the results without having to run hours of code. Results This work finds that (1) adversarial training does in fact lead to classwise performance discrepancies not only in standard error (accuracy) but also in attack robustness, (2) these discrepancies exacerbate existing biases in the model, (3) upweighting the standard and robust errors of poorly performing classes during training decreased this discrepancy for both both the standard error and robustness and (4) increasing the attack margin for poorly performing classes during training also decreased these discrepancies, at the cost of some performance. (1) (2) and (3) match the conclusions of the original paper, while (4) deviated in that it was unsuccessful in helping increasing the robustness the most poorly performing classes. Because the model and datasets used were totally different from the original paper's, it is hard to to quantify the exact similarity of our results. Conceptually however, I find very similar conclusions. What was easy It was easy to identify the unfairness resulting from existing adversarial training methods and implement the authors' FRL (reweight) and FRL (remargin) approaches for combating this bias. The algorithm and training approaches are well outlined in the original paper, and are relatively accessible even for those with little experience in adversarial training. What was difficult Because of the resource limitations imposed, I was unable to successfully implement the suggested training process using the authors' specific model and dataset. Also, even with a smaller model and dataset it was difficult to thoroughly tune the hyperparameters of the model and algorithm. Communication with original authors I did not have contact with the authors during the process of this reproduction. I reached out for feedback once I had a draft of the report, but did not hear back.

**[Re] Exacerbating Algorithmic Bias through Fairness Attacks**

Matteo Tafuro · Andrea Lombardo · Tin Hadži Veljković · Lasse Becker-Czarnetzki

The presented study evaluates ''Exacerbating Algorithmic Bias through Fairness Attacks'' by Mehrabi et al. (2021) within the scope of the ML Reproducibility Challenge 2021. We find it not possible to reproduce the original results from sole use of the paper, and difficult even in possession of the provided codebase. Yet, we managed to obtain similar findings that supported three out of the five main claims of the publication, albeit using partial re-implementations and numerous assumptions. On top of the reproducibility study, we also extend the work of the authors by implementing a different stopping method, which changes the effectiveness of the proposed attacks.

Scope of Reproducibility In the article, the authors of the Transparent Object Tracking Benchmark compare the performance of 25 state-of-the-art tracking algorithms, evaluated on the TOTB dataset, with a new proposed algorithm for tracking transparent objects called TransATOM. Authors claim that it outperforms all other state-of-the-art algorithms. They highlight the effectiveness and advantage of transparency feature for transparent object tracking. They also do a qualitative evaluation of each tracking algorithm on various typical challenges such as rotation, scale variation etc. Methodology In addition to the TransAtom tracker, we chose ten, best performing on TOTB dataset, state-of-the-art tracking algorithms to evaluate on the TOTB dataset using a set of standard evaluation tools. On different sequences, we performed a qualitative evaluation of each tracking algorithm and thoroughly compared the ATOM tracker to the TransATOM tracker. We did not implement the trackers from scratch, but instead used GitHub implementations. TOTB dataset had to be integrated into some of the standard evaluation tools. We used an internal server with an Ubuntu 18.04 operating system and a TITAN X graphics card to reproduce the results. Results The tracking performance was reproduced in terms of success, precision, and normalized precision, and the reported value is in the 95 percent confidence interval, which supports the paper's conclusion that TransATOM significantly outperforms other state-of-the-art algorithms on TOTB database. Also, it supports a claim that including a transparency feature in the tracker improves performance when tracking transparent objects. However, we refuted the claim that TransATOM well handles all challenges for robust target localization. What was easy The evaluation of the tracking results and comparison of different trackers with each other was a simple part of the reproduction because the implementation in Matlab is very robust and works for different formats of tracker results. What was difficult The most difficult aspect of the replication was integrating the TOTB dataset into various standard evaluation tools and running all trackers on this dataset. The reason for this is that each tool requires its own dataset format, and it was also difficult to set up so many different tracker environments. It also took a long time to run all of the trackers because some of them are quite slow and the TOTB dataset is quite large. The deprecation of different packages was also a problem for some trackers, necessitating extensive debugging. Communication with original authors We communicated with the author via email. The author provided us with feedback that helped us reproduce the results more accurately.