Advancements in ultra-low-power tiny machine learning (TinyML) systems promise to unlock an entirely new class of smart applications. However, continued progress is limited by the lack of a widely accepted and easily reproducible benchmark for these systems. To meet this need, we present MLPerf Tiny, the first industry-standard benchmark suite for ultra-low-power tiny machine learning systems. The benchmark suite is the collaborative effort of more than 50 organizations from industry and academia and reflects the needs of the community. MLPerf Tiny measures the accuracy, latency, and energy of machine learning inference to properly evaluate the tradeoffs between systems. Additionally, MLPerf Tiny implements a modular design that enables benchmark submitters to show the benefits of their product, regardless of where it falls on the ML deployment stack, in a fair and reproducible manner. The suite features four benchmarks: keyword spotting, visual wake words, image classification, and anomaly detection.

Rapid progress in text-to-image generation has been often measured by Frechet Inception Distance (FID) to capture how realistic the generated images are, or by R-Precision to assess if they are well conditioned on the given textual descriptions. However, a systematic study on how well the text-to-image synthesis models generalize to novel word compositions is missing. In this work, we focus on assessing how true the generated images are to the input texts in this particularly challenging scenario of novel compositions. We present the first systematic study of text-to-image generation on zero-shot compositional splits targeting two scenarios, unseen object-color (e.g. "blue petal") and object-shape (e.g. "long beak") phrases. We create new benchmarks building on the existing CUB and Oxford Flowers datasets. We also propose a new metric, based on a powerful vision-and-language CLIP model, which we leverage to compute R-Precision. This is in contrast to the common approach where the same retrieval model is used during training and evaluation, potentially leading to biased behavior. We experiment with several recent text-to-image generation methods. Our automatic and human evaluation confirm that there is indeed a gap in performance when encountering previously unseen phrases. We show that the image correctness rather than purely perceptual quality is especially impacted. Finally, our CLIP-R-Precision metric demonstrates better correlation with human judgments than the commonly used metric.

Meta and transfer learning are two successful families of approaches to few-shot learning. Despite highly related goals, state-of-the-art advances in each family are measured largely in isolation of each other. As a result of diverging evaluation norms, a direct or thorough comparison of different approaches is challenging. To bridge this gap, we introduce a few-shot classification evaluation protocol named VTAB+MD with the explicit goal of facilitating sharing of insights from each community. We demonstrate its accessibility in practice by performing a cross-family study of the best transfer and meta learners which report on both a large-scale meta-learning benchmark (Meta-Dataset, MD), and a transfer learning benchmark (Visual Task Adaptation Benchmark, VTAB). We find that, on average, large-scale transfer methods (Big Transfer, BiT) outperform competing approaches on MD, even when trained only on ImageNet. In contrast, meta-learning approaches struggle to compete on VTAB when trained and validated on MD. However, BiT is not without limitations, and pushing for scale does not improve performance on highly out-of-distribution MD tasks. We hope that this work contributes to accelerating progress on few-shot learning research.

The recent success of machine learning methods applied to time series collected from Intensive Care Units (ICU) exposes the lack of standardized machine learning benchmarks for developing and comparing such methods. While raw datasets, such as MIMIC-IV or eICU, can be freely accessed on Physionet, the choice of tasks and pre-processing is often chosen ad-hoc for each publication, limiting comparability across publications. In this work, we aim to improve this situation by providing a benchmark covering a large spectrum of ICU-related tasks. Using the HiRID dataset, we define multiple clinically relevant tasks developed in collaboration with clinicians. In addition, we provide a reproducible end-to-end pipeline to construct both data and labels. Finally, we provide an in-depth analysis of current state-of-the-art sequence modeling methods, highlighting some limitations of deep learning approaches for this type of data. With this benchmark, we hope to give the research community the possibility of a fair comparison of their work.

Computational methods that operate on three-dimensional (3D) molecular structure have the potential to solve important problems in biology and chemistry. Deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with 3D molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several types of 3D molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The choice of architecture proves to be important for performance, with 3D convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from 3D molecular learning, and that there is potential for substantial further improvement on many tasks. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from www.atom3d.ai.

Model quantization has emerged as an indispensable technique to accelerate deep learning inference. Although researchers continue to push the frontier of quantization algorithms, existing quantization work is often unreproducible and undeployable. This is because researchers do not choose consistent training pipelines and ignore the requirements for hardware deployments. In this work, we propose Model Quantization Benchmark (MQBench), a first attempt to evaluate, analyze, and benchmark the reproducibility and deployability for model quantization algorithms. We choose multiple different platforms for real-world deployments, including CPU, GPU, ASIC, DSP, and evaluate extensive state-of-the-art quantization algorithms under a unified training pipeline. MQBench acts like a bridge to connect the algorithm and the hardware. We conduct a comprehensive analysis and find considerable intuitive or counter-intuitive insights. By aligning up the training settings, we find existing algorithms have about-the-same performance on the conventional academic track. While for the hardware-deployable quantization, there is a huge accuracy gap and still a long way to go. Surprisingly, no existing algorithm wins every challenge in MQBench, and we hope this work could inspire future research directions.

Search-based tensor compilers can greatly accelerate the execution of machine learning models by generating high-performance tensor programs, such as matrix multiplications and convolutions. These compilers take a high-level mathematical expression as input and search for the fastest low-level implementations. At the core of the search procedure is a cost model which estimates the performance of different candidates to reduce the frequency of time-consuming on-device measurements. There has been a growing interest in using machine learning techniques to learn a cost model to ease the effort of building an analytical model. However, a standard dataset for pre-training and benchmarking learned cost models is lacking.We introduce TenSet, a large-scale tensor program performance dataset. TenSet contains 52 million program performance records collected from 6 hardware platforms. We provide comprehensive studies on how to learn and evaluate the cost models, including data collection, model architectures, loss functions, transfer learning, and evaluation metrics. We also show that a cost model pre-trained on TenSet can accelerate the search time in the state-of-the-art tensor compiler by up to 10$\times$. The dataset is available at https://github.com/tlc-pack/tenset.

Time series outlier detection has been extensively studied with many advanced algorithms proposed in the past decade. Despite these efforts, very few studies have investigated how we should benchmark the existing algorithms. In particular, using synthetic datasets for evaluation has become a common practice in the literature, and thus it is crucial to have a general synthetic criterion to benchmark algorithms. This is a non-trivial task because the existing synthetic methods are very different in different applications and the outlier definitions are often ambiguous. To bridge this gap, we propose a behavior-driven taxonomy for time series outliers and categorize outliers into point- and pattern-wise outliers with clear context definitions. Following the new taxonomy, we then present a general synthetic criterion and generate 35 synthetic datasets accordingly. We further identify 4 multivariate real-world datasets from different domains and benchmark 9 algorithms on the synthetic and the real-world datasets. Surprisingly, we observe that some classical algorithms could outperform many recent deep learning approaches. The datasets, pre-processing and synthetic scripts, and the algorithm implementations are made publicly available at https://github.com/datamllab/tods/tree/benchmark

With the rapid emergence of graph representation learning, the construction of new large-scale datasets are necessary to distinguish model capabilities and accurately assess the strengths and weaknesses of each technique. By carefully analyzing existing graph databases, we identify 3 critical components important for advancing the field of graph representation learning: (1) large graphs, (2) many graphs, and (3) class diversity. To date, no single graph database offers all of these desired properties. We introduce MalNet , the largest public graph database ever constructed, representing a large-scale ontology of malicious software function call graphs. MalNet contains over 1.2 million graphs, averaging over 15k nodes and 35k edges per graph, across a hierarchy of 47 types and 696 families. Compared to the popular REDDIT-12K database, MalNet offers 105x more graphs, 44x larger graphs on average, and 63x more classes. We provide a detailed analysis of MalNet, discussing its properties and provenance, along with the evaluation of state-of-the-art machine learning and graph neural network techniques. The unprecedented scale and diversity of MalNet offers exciting opportunities to advance the frontiers of graph representation learning--enabling new discoveries and research into imbalanced classification, explainability and the impact of class hardness. The database is publicly available at www.mal-net.org.

Many promising approaches to symbolic regression have been presented in recent years, yet progress in the field continues to suffer from a lack of uniform, robust, and transparent benchmarking standards. In this paper, we address this shortcoming by introducing an open-source, reproducible benchmarking platform for symbolic regression. We assess 14 symbolic regression methods and 7 machine learning methods on a set of 252 diverse regression problems. Our assessment includes both real-world datasets with no known model form as well as ground-truth benchmark problems, including physics equations and systems of ordinary differential equations. For the real-world datasets, we benchmark the ability of each method to learn models with low error and low complexity relative to state-of-the-art machine learning methods. For the synthetic problems, we assess each method's ability to find exact solutions in the presence of varying levels of noise. Under these controlled experiments, we conclude that the best performing methods for real-world regression combine genetic algorithms with parameter estimation and/or semantic search drivers. When tasked with recovering exact equations in the presence of noise, we find that deep learning and genetic algorithm-based approaches perform similarly. We provide a detailed guide to reproducing this experiment and contributing new methods, and encourage other researchers to collaborate with us on a common and living symbolic regression benchmark.

The rapid proliferation of machine learning models across domains and deployment settings has given rise to various communities (e.g. industry practitioners) which seek to benchmark models across tasks and objectives of personal value. Unfortunately, these users cannot use standard benchmark results to perform such value-driven comparisons as traditional benchmarks evaluate models on a single objective (e.g. average accuracy) and fail to facilitate a standardized training framework that controls for confounding variables (e.g. computational budget), making fair comparisons difficult. To address these challenges, we introduce the open-source Ludwig Benchmarking Toolkit (LBT), a personalized benchmarking toolkit for running end-to-end benchmark studies (from hyperparameter optimization to evaluation) across an easily extensible set of tasks, deep learning models, datasets and evaluation metrics. LBT provides a configurable interface for controlling training and customizing evaluation, a standardized training framework for eliminating confounding variables, and support for multi-objective evaluation. We demonstrate how LBT can be used to create personalized benchmark studies with a large-scale comparative analysis for text classification across 7 models and 9 datasets. We explore the trade-offs between inference latency and performance, relationships between dataset attributes and performance, and the effects of pretraining on convergence and robustness, showing how LBT can be used to satisfy various benchmarking objectives.

We present a new dataset and benchmark with the goal of advancing research in the intersection of brain activities and eye movements. Our dataset, EEGEyeNet, consists of simultaneous Electroencephalography (EEG) and Eye-tracking (ET) recordings from 356 different subjects collected from three different experimental paradigms. Using this dataset, we also propose a benchmark to evaluate gaze prediction from EEG measurements. The benchmark consists of three tasks with an increasing level of difficulty: left-right, angle-amplitude and absolute position. We run extensive experiments on this benchmark in order to provide solid baselines, both based on classical machine learning models and on large neural networks. We release our complete code and data and provide a simple and easy-to-use interface to evaluate new methods.

Self-supervised learning algorithms, including BERT and SimCLR, have enabled significant strides in fields like natural language processing, computer vision, and speech processing. However, these algorithms are domain-specific, meaning that new self-supervised learning algorithms must be developed for each new setting, including myriad healthcare, scientific, and multimodal domains. To catalyze progress toward domain-agnostic methods, we introduce DABS: a Domain-Agnostic Benchmark for Self-supervised learning. To perform well on DABS, an algorithm is evaluated on seven diverse domains: natural images, multichannel sensor data, English text, speech recordings, multilingual text, chest x-rays, and images with text descriptions. Each domain contains an unlabeled dataset for pretraining; the model is then is scored based on its downstream performance on a set of labeled tasks in the domain. We also present e-Mix and ShED: two baseline domain-agnostic algorithms; their relatively modest performance demonstrates that significant progress is needed before self-supervised learning is an out-of-the-box solution for arbitrary domains. Code for benchmark datasets and baseline algorithms is available at https://github.com/alextamkin/dabs.

Therapeutics machine learning is an emerging field with incredible opportunities for innovation and impact. However, advancement in this field requires the formulation of meaningful tasks and careful curation of datasets. Here, we introduce Therapeutics Data Commons (TDC), the first unifying platform to systematically access and evaluate machine learning across the entire range of therapeutics. To date, TDC includes 66 AI-ready datasets spread across 22 learning tasks and spanning the discovery and development of safe and effective medicines. TDC also provides an ecosystem of tools and community resources, including 33 data functions and diverse types of data splits, 23 strategies for systematic model evaluation, 17 molecule generation oracles, and 29 public leaderboards. All resources are integrated and accessible via an open Python library. We carry out extensive experiments on selected datasets, demonstrating that even the strongest algorithms fall short of solving key therapeutics challenges, including distributional shifts, multi-scale and multi-modal learning, and robust generalization to novel data points. We envision that TDC can facilitate algorithmic advances and considerably accelerate machine-learning model development, validation and transition into biomedical and clinical implementation. TDC is available at https://tdcommons.ai.

Online Controlled Experiments (OCE) are the gold standard to measure impact and guide decisions for digital products and services. Despite many methodological advances in this area, the scarcity of public datasets and the lack of a systematic review and categorization hinder its development. We present the first survey and taxonomy for OCE datasets, which highlight the lack of a public dataset to support the design and running of experiments with adaptive stopping, an increasingly popular approach to enable quickly deploying improvements or rolling back degrading changes. We release the first such dataset, containing daily checkpoints of decision metrics from multiple, real experiments run on a global e-commerce platform. The dataset design is guided by a broader discussion on data requirements for common statistical tests used in digital experimentation. We demonstrate how to use the dataset in the adaptive stopping scenario using sequential and Bayesian hypothesis tests and learn the relevant parameters for each approach.

State-of-the-art semantic or instance segmentation deep neural networks (DNNs) are usually trained on a closed set of semantic classes. As such, they are ill-equipped to handle previously-unseen objects. However, detecting and localizing such objects is crucial for safety-critical applications such as perception for automated driving, especially if they appear on the road ahead. While some methods have tackled the tasks of anomalous or out-of-distribution object segmentation, progress remains slow, in large part due to the lack of solid benchmarks; existing datasets either consist of synthetic data, or suffer from label inconsistencies. In this paper, we bridge this gap by introducing the "SegmentMeIfYouCan" benchmark. Our benchmark addresses two tasks: Anomalous object segmentation, which considers any previously-unseen object category; and road obstacle segmentation, which focuses on any object on the road, may it be known or unknown.We provide two corresponding datasets together with a test suite performing an in-depth method analysis, considering both established pixel-wise performance metrics and recent component-wise ones, which are insensitive to object sizes. We empirically evaluate multiple state-of-the-art baseline methods, including several models specifically designed for anomaly / obstacle segmentation, on our datasets and on public ones, using our test suite.The anomaly and obstacle segmentation results show that our datasets contribute to the diversity and difficulty of both data landscapes.

Knowledge graphs (KGs) encode facts about the world in a graph data structure where entities, represented as nodes, connect via relationships, acting as edges. KGs are widely used in Machine Learning, e.g., to solve Natural Language Processing based tasks. Despite all the advancements in KGs, they plummet when it comes to completeness. Link Prediction based on KG embeddings targets the sparsity and incompleteness of KGs. Available datasets for Link Prediction do not consider different graph patterns, making it difficult to measure the performance of link prediction models on different KG settings. This paper presents a diverse set of pragmatic datasets to facilitate flexible and problem-tailored Link Prediction and Knowledge Graph Embeddings research. We define graph relational patterns, from being entirely inductive in one set to being transductive in the other. For each dataset, we provide uniform evaluation metrics. We analyze the models over our datasets to compare the model’s capabilities on a specific dataset type. Our analysis of datasets over state-of-the-art models provides a better insight into the suitable parameters for each situation, optimizing the KG-embedding-based systems.

There has been significant research done on developing methods for improving robustness to distributional shift and uncertainty estimation. In contrast, only limited work has examined developing standard datasets and benchmarks for assessing these approaches. Additionally, most work on uncertainty estimation and robustness has developed new techniques based on small-scale regression or image classification tasks. However, many tasks of practical interest have different modalities, such as tabular data, audio, text, or sensor data, which offer significant challenges involving regression and discrete or continuous structured prediction. Thus, given the current state of the field, a standardized large-scale dataset of tasks across a range of modalities affected by distributional shifts is necessary. This will enable researchers to meaningfully evaluate the plethora of recently developed uncertainty quantification methods, as well as assessment criteria and state-of-the-art baselines. In this work, we propose the \emph{Shifts Dataset} for evaluation of uncertainty estimates and robustness to distributional shift. The dataset, which has been collected from industrial sources and services, is composed of three tasks, with each corresponding to a particular data modality: tabular weather prediction, machine translation, and self-driving car (SDC) vehicle motion prediction. All of these data modalities and tasks are affected by real, `in-the-wild' distributional shifts and pose interesting challenges with respect to uncertainty estimation. In this work we provide a description of the dataset and baseline results for all tasks.

Diet planning, a basic and regular human activity, is important to all individuals. Children, adults, the healthy, and the infirm all profit from diet planning. Many recent attempts have been made to develop machine learning (ML) applications related to diet planning. However, given the complexity and difficulty of implementing this task, no high-quality diet-level dataset exists at present. Professionals, particularly dietitians and physicians, would benefit greatly from such a dataset and ML application. In this work, we create and publish the Korean Menus–Ingredients–Nutrients–Diets (MIND) dataset for a ML application regarding diet planning and dietary health research. The nature of diet planning entails both explicit (nutrition) and implicit (composition) requirements. Thus, the MIND dataset was created by integrating input from experts who considered implicit data requirements for diet solution with the capabilities of an operations research (OR) model that specifies and applies explicit data requirements for diet solution and a controllable generative machine that automates the high-quality diet generation process. MIND consists of data from 1,500 South Korean daily diets, 3,238 menus, and 3,036 ingredients. MIND considers the daily recommended dietary intake of 14 major nutrients. MIND can be easily downloaded and analyzed using the Python package dietkit accessible via the package installer for Python. MIND is expected to contribute to the use of ML in solving medical, economic, and social problems associated with diet planning. Furthermore, our approach of integrating data from experts with OR and ML models is expected to promote the use of ML in other fields that require the generation of high-quality synthetic professional task data, especially since the use of ML to automate and support professional tasks has become a highly valuable service.

Progress toward the United Nations Sustainable Development Goals (SDGs) has been hindered by a lack of data on key environmental and socioeconomic indicators, which historically have come from ground surveys with sparse temporal and spatial coverage. Recent advances in machine learning have made it possible to utilize abundant, frequently-updated, and globally available data, such as from satellites or social media, to provide insights into progress toward SDGs. Despite promising early results, approaches to using such data for SDG measurement thus far have largely evaluated on different datasets or used inconsistent evaluation metrics, making it hard to understand whether performance is improving and where additional research would be most fruitful. Furthermore, processing satellite and ground survey data requires domain knowledge that many in the machine learning community lack. In this paper, we introduce SustainBench, a collection of 15 benchmark tasks across 7 SDGs, including tasks related to economic development, agriculture, health, education, water and sanitation, climate action, and life on land. Datasets for 11 of the 15 tasks are released publicly for the first time. Our goals for SustainBench are to (1) lower the barriers to entry for the machine learning community to contribute to measuring and achieving the SDGs; (2) provide standard benchmarks for evaluating machine learning models on tasks across a variety of SDGs; and (3) encourage the development of novel machine learning methods where improved model performance facilitates progress towards the SDGs.

Machine learning could enable an unprecedented level of control in protein engineering for therapeutic and industrial applications. Critical to its use in designing proteins with desired properties, machine learning models must capture the protein sequence-function relationship, often termed fitness landscape. Existing benchmarks like CASP or CAFA assess structure and function predictions of proteins, respectively, yet they do not target metrics relevant for protein engineering. In this work, we introduce Fitness Landscape Inference for Proteins (FLIP), a benchmark for function prediction to encourage rapid scoring of representation learning for protein engineering. Our curated splits, baselines, and metrics probe model generalization in settings relevant for protein engineering, e.g. low-resource and extrapolative. Currently, FLIP encompasses experimental data across adeno-associated virus stability for gene therapy, protein domain B1 stability and immunoglobulin binding, and thermostability from multiple protein families. In order to enable ease of use and future expansion to new splits, all data are presented in a standard format. FLIP scripts and data are freely accessible at https://benchmark.protein.properties.

Hyperparameter optimization (HPO) is a core problem for the machine learning community and remains largely unsolved due to the significant computational resources required to evaluate hyperparameter configurations. As a result, a series of recent related works have focused on the direction of transfer learning for quickly fine-tuning hyperparameters on a dataset. Unfortunately, the community does not have a common large-scale benchmark for comparing HPO algorithms. Instead, the de facto practice consists of empirical protocols on arbitrary small-scale meta-datasets that vary inconsistently across publications, making reproducibility a challenge. To resolve this major bottleneck and enable a fair and fast comparison of black-box HPO methods on a level playing field, we propose HPO-B, a new large-scale benchmark in the form of a collection of meta-datasets. Our benchmark is assembled and preprocessed from the OpenML repository and consists of 176 search spaces (algorithms) evaluated sparsely on 196 datasets with a total of 6.4 million hyperparameter evaluations. For ensuring reproducibility on our benchmark, we detail explicit experimental protocols, splits, and evaluation measures for comparing methods for both non-transfer, as well as, transfer learning HPO.

Advances in neural recording present increasing opportunities to study neural activity in unprecedented detail. Latent variable models (LVMs) are promising tools for analyzing this rich activity across diverse neural systems and behaviors, as LVMs do not depend on known relationships between the activity and external experimental variables. However, progress with LVMs for neuronal population activity is currently impeded by a lack of standardization, resulting in methods being developed and compared in an ad hoc manner. To coordinate these modeling efforts, we introduce a benchmark suite for latent variable modeling of neural population activity. We curate four datasets of neural spiking activity from cognitive, sensory, and motor areas to promote models that apply to the wide variety of activity seen across these areas. We identify unsupervised evaluation as a common framework for evaluating models across datasets, and apply several baselines that demonstrate the variety of the benchmarked datasets. We release this benchmark through EvalAI. http://neurallatents.github.io

Artificial electromagnetic materials (AEMs), including metamaterials, derive their electromagnetic properties from geometry rather than chemistry. With the appropriate geometric design, AEMs have achieved exotic properties not realizable with conventional materials (e.g., cloaking or negative refractive index). However, understanding the relationship between the AEM structure and its properties is often poorly understood. While computational electromagnetic simulation (CEMS) may help design new AEMs, its use is limited due to its long computational time. Recently, it has been shown that deep learning can be an alternative solution to infer the relationship between an AEM geometry and its properties using a (relatively) small pool of CEMS data. However, the limited publicly released datasets and models and no widely-used benchmark for comparison have made using deep learning approaches even more difficult. Furthermore, configuring CEMS for a specific problem requires substantial expertise and time, making reproducibility challenging. Here, we develop a collection of three classes of AEM problems: metamaterials, nanophotonics, and color filter designs. We also publicly release software, allowing other researchers to conduct additional simulations for each system easily. Finally, we conduct experiments on our benchmark datasets with three recent neural network architectures: the multilayer perceptron (MLP), MLP-mixer, and transformer. We identify the methods and models that generalize best over the three problems to establish the best practice and baseline results upon which future research can build.

Numerical simulations of Earth's weather and climate require substantial amounts of computation. This has led to a growing interest in replacing subroutines that explicitly compute physical processes with approximate machine learning (ML) methods that are fast at inference time. Within weather and climate models, atmospheric radiative transfer (RT) calculations are especially expensive. This has made them a popular target for neural network-based emulators. However, prior work is hard to compare due to the lack of a comprehensive dataset and standardized best practices for ML benchmarking. To fill this gap, we build a large dataset, ClimART, with more than 10 million samples from present, pre-industrial, and future climate conditions, based on the Canadian Earth System Model. ClimART poses several methodological challenges for the ML community, such as multiple out-of-distribution test sets, underlying domain physics, and a trade-off between accuracy and inference speed. We also present several novel baselines that indicate shortcomings of datasets and network architectures used in prior work.

Adversarial attacks on graphs have posed a major threat to the robustness of graph machine learning (GML) models. Naturally, there is an ever-escalating arms race between attackers and defenders. However, the strategies behind both sides are often not fairly compared under the same and realistic conditions. To bridge this gap, we present the Graph Robustness Benchmark (GRB) with the goal of providing a scalable, unified, modular, and reproducible evaluation for the adversarial robustness of GML models. GRB standardizes the process of attacks and defenses by 1) developing scalable and diverse datasets, 2) modularizing the attack and defense implementations, and 3) unifying the evaluation protocol in refined scenarios. By leveraging the modular GRB pipeline, the end-users can focus on the development of robust GML models with automated data processing and experimental evaluations. To support open and reproducible research on graph adversarial learning, GRB also hosts public leaderboards for different scenarios. As a starting point, we provide various baseline experiments to benchmark the state-of-the-art techniques. GRB is an open-source benchmark and all datasets, code, and leaderboards are available at https://cogdl.ai/grb/home.

The last decade has witnessed a technological arms race to encode the molecular states of cells into DNA libraries, turning DNA sequencers into scalable single-cell microscopes. Single-cell measurement of chromatin accessibility (DNA), gene expression (RNA), and proteins has revealed rich cellular diversity across tissues, organisms, and disease states. However, single-cell data poses a unique set of challenges. A dataset may comprise millions of cells with tens of thousands of sparse features. Identifying biologically relevant signals from the background sources of technical noise requires innovation in predictive and representational learning. Furthermore, unlike in machine vision or natural language processing, biological ground truth is limited. Here we leverage recent advances in multi-modal single-cell technologies which, by simultaneously measuring two layers of cellular processing in each cell, provide ground truth analogous to language translation. We define three key tasks to predict one modality from another and learn integrated representations of cellular state. We also generate a novel dataset of the human bone marrow specifically designed for benchmarking studies. The dataset and tasks are accessible through an open-source framework that facilitates centralized evaluation of community-submitted methods.

Meta-learning provides a popular and effective family of methods for data-efficient learning of new tasks. However, several important issues in meta-learning have proven hard to study thus far. For example, performance degrades in real-world settings where meta-learners must learn from a wide and potentially multi-modal distribution of training tasks; and when distribution shift exists between meta-train and meta-test task distributions. These issues are typically hard to study since the shape of task distributions, and shift between them are not straightforward to measure or control in standard benchmarks. We propose the channel coding problem as a benchmark for meta-learning. Channel coding is an important practical application where task distributions naturally arise, and fast adaptation to new tasks is practically valuable. We use this benchmark to study several aspects of meta-learning, including the impact of task distribution breadth and shift on meta-learner performance, which can be controlled in the coding problem. Going forward, this benchmark provides a tool for the community to study the capabilities and limitations of meta-learning, and to drive research on practically robust and effective meta-learners.

To achieve peak predictive performance, hyperparameter optimization (HPO) is a crucial component of machine learning and its applications. Over the last years, the number of efficient algorithms and tools for HPO grew substantially. At the same time, the community is still lacking realistic, diverse, computationally cheap, and standardized benchmarks. This is especially the case for multi-fidelity HPO methods. To close this gap, we propose HPOBench, which includes 7 existing and 5 new benchmark families, with a total of more than 100 multi-fidelity benchmark problems. HPOBench allows to run this extendable set of multi-fidelity HPO benchmarks in a reproducible way by isolating and packaging the individual benchmarks in containers. It also provides surrogate and tabular benchmarks for computationally affordable yet statistically sound evaluations. To demonstrate HPOBench’s broad compatibility with various optimization tools, as well as its usefulness, we conduct an exemplary large-scale study evaluating 13 optimizers from 6 optimization tools. We provide HPOBench here: https://github.com/automl/HPOBench.

Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance large-scale graph ML have been largely limited by the lack of a suitable public benchmark. Here we present OGB Large-Scale Challenge (OGB-LSC), a collection of three real-world datasets for facilitating the advancements in large-scale graph ML. The OGB-LSC datasets are orders of magnitude larger than existing ones, covering three core graph learning tasks---link prediction, graph regression, and node classification. Furthermore, we provide dedicated baseline experiments, scaling up expressive graph ML models to the massive datasets. We show that expressive models significantly outperform simple scalable baselines, indicating an opportunity for dedicated efforts to further improve graph ML at scale. Moreover, OGB-LSC datasets were deployed at ACM KDD Cup 2021 and attracted more than 500 team registrations globally, during which significant performance improvements were made by a variety of innovative techniques. We summarize the common techniques used by the winning solutions and highlight the current best practices in large-scale graph ML. Finally, we describe how we have updated the datasets after the KDD Cup to further facilitate research advances. The OGB-LSC datasets, baseline code, and all the information about the KDD Cup are available at https://ogb.stanford.edu/docs/lsc/.

As a research community, we are still lacking a systematic understanding of the progress on adversarial robustness which often makes it hard to identify the most promising ideas in training robust models. A key challenge in benchmarking robustness is that its evaluation is often error-prone leading to robustness overestimation. Our goal is to establish a standardized benchmark of adversarial robustness, which as accurately as possible reflects the robustness of the considered models within a reasonable computational budget. To this end, we start by considering the image classification task and introduce restrictions (possibly loosened in the future) on the allowed models. We evaluate adversarial robustness with AutoAttack, an ensemble of white- and black-box attacks, which was recently shown in a large-scale study to improve almost all robustness evaluations compared to the original publications. To prevent overadaptation of new defenses to AutoAttack, we welcome external evaluations based on adaptive attacks, especially where AutoAttack flags a potential overestimation of robustness. Our leaderboard, hosted at https://robustbench.github.io/, contains evaluations of 120+ models and aims at reflecting the current state of the art in image classification on a set of well-defined tasks in $\ell_\infty$- and $\ell_2$-threat models and on common corruptions, with possible extensions in the future. Additionally, we open-source the library https://github.com/RobustBench/robustbench that provides unified access to 80+ robust models to facilitate their downstream applications. Finally, based on the collected models, we analyze the impact of robustness on the performance on distribution shifts, calibration, out-of-distribution detection, fairness, privacy leakage, smoothness, and transferability.

Bayesian deep learning seeks to equip deep neural networks with the ability to precisely quantify their predictive uncertainty, and has promised to make deep learning more reliable for safety-critical real-world applications. Yet, existing Bayesian deep learning methods fall short of this promise; new methods continue to be evaluated on unrealistic test beds that do not reflect the complexities of downstream real-world tasks that would benefit most from reliable uncertainty quantification. We propose the RETINA Benchmark, a set of real-world tasks that accurately reflect such complexities and are designed to assess the reliability of predictive models in safety-critical scenarios. Specifically, we curate two publicly available datasets of high-resolution human retina images exhibiting varying degrees of diabetic retinopathy, a medical condition that can lead to blindness, and use them to design a suite of automated diagnosis tasks that require reliable predictive uncertainty quantification. We use these tasks to benchmark well-established and state-of-the-art Bayesian deep learning methods on task-specific evaluation metrics. We provide an easy-to-use codebase for fast and easy benchmarking following reproducibility and software design principles. We provide implementations of all methods included in the benchmark as well as results computed over 100 TPU days, 20 GPU days, 400 hyperparameter configurations, and evaluation on at least 6 random seeds each.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems, each paired with corresponding precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across our dataset. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

The state-of-the-art deep neural networks are vulnerable to common corruptions (e.g., input data degradations, distortions, and disturbances caused by weather changes, system error, and processing). While much progress has been made in analyzing and improving the robustness of models in image understanding, the robustness in video understanding is largely unexplored. In this paper, we establish a corruption robustness benchmark, Mini Kinetics-C and Mini SSV2-C, which considers temporal corruptions beyond spatial corruptions in images. We make the first attempt to conduct an exhaustive study on the corruption robustness of established CNN-based and Transformer-based spatial-temporal models. The study provides some guidance on robust model design and training: Transformer-based model performs better than CNN-based models on corruption robustness; the generalization ability of spatial-temporal models implies robustness against temporal corruptions; model corruption robustness (especially robustness in the temporal domain) enhances with computational cost and model capacity, which may contradict the current trend of improving the computational efficiency of models. Moreover, we find the robustness intervention for image-related tasks (e.g., training models with noise) may not work for spatial-temporal models. Our codes are available on https://github.com/Newbeeyoung/Video-Corruption-Robustness.

Biological neural networks define the brain function and intelligence of humans and other mammals, and form ultra-large, spatial, structured graphs. Their neuronal organization is closely interconnected with the spatial organization of the brain's microvasculature, which supplies oxygen to the neurons and builds a complementary spatial graph. This vasculature (or the vessel structure) plays an important role in neuroscience; for example, the organization of (and changes to) vessel structure can represent early signs of various pathologies, e.g. Alzheimer's disease or stroke. Recently, advances in tissue clearing have enabled whole brain imaging and segmentation of the entirety of the mouse brain's vasculature.Building on these advances in imaging, we are presenting an extendable dataset of whole-brain vessel graphs based on specific imaging protocols. Specifically, we extract vascular graphs using a refined graph extraction scheme leveraging the volume rendering engine Voreen and provide them in an accessible and adaptable form through the OGB and PyTorch Geometric dataloaders. Moreover, we benchmark numerous state-of-the-art graph learning algorithms on the biologically relevant tasks of vessel prediction and vessel classification using the introduced vessel graph dataset.Our work paves a path towards advancing graph learning research into the field of neuroscience. Complementarily, the presented dataset raises challenging graph learning research questions for the machine learning community, in terms of incorporating biological priors into learning algorithms, or in scaling these algorithms to handle sparse,spatial graphs with millions of nodes and edges.

Small datasets are ubiquitous in drug discovery as data generation is expensive and can be restricted for ethical reasons (e.g. in vivo experiments). A widely applied technique in early drug discovery to identify novel active molecules against a protein target is modelling quantitative structure-activity relationships (QSAR). It is known to be extremely challenging, as available measurements of compound activities range in the low dozens or hundreds. However, many such related datasets exist, each with a small number of datapoints, opening up the opportunity for few-shot learning after pre-training on a substantially larger corpus of data. At the same time, many few-shot learning methods are currently evaluated in the computer-vision domain. We propose that expansion into a new application, as well as the possibility to use explicitly graph-structured data, will drive exciting progress in few-shot learning. Here, we provide a few-shot learning dataset (FS-Mol) and complementary benchmarking procedure. We define a set of tasks on which few-shot learning methods can be evaluated, with a separate set of tasks for use in pre-training. In addition, we implement and evaluate a number of existing single-task, multi-task, and meta-learning approaches as baselines for the community. We hope that our dataset, support code release, and baselines will encourage future work on this extremely challenging new domain for few-shot learning.

Recent Weak Supervision (WS) approaches have had widespread success in easing the bottleneck of labeling training data for machine learning by synthesizing labels from multiple potentially noisy supervision sources. However, proper measurement and analysis of these approaches remain a challenge. First, datasets used in existing works are often private and/or custom, limiting standardization. Second, WS datasets with the same name and base data often vary in terms of the labels and weak supervision sources used, a significant "hidden" source of evaluation variance. Finally, WS studies often diverge in terms of the evaluation protocol and ablations used. To address these problems, we introduce a benchmark platform, WRENCH, for thorough and standardized evaluation of WS approaches. It consists of 22 varied real-world datasets for classification and sequence tagging; a range of real, synthetic, and procedurally-generated weak supervision sources; and a modular, extensible framework for WS evaluation, including implementations for popular WS methods. We use WRENCH to conduct extensive comparisons over more than 120 method variants to demonstrate its efficacy as a benchmark platform. The code is available at https://github.com/JieyuZ2/wrench.

Graph generation has shown great potential in applications like network design and mobility synthesis and is one of the fastest-growing domains in machine learning for graphs. Despite the success of graph generation, the corresponding real-world datasets are few and limited to areas such as molecules and citation networks. To fill the gap, we introduce GraphGT, a large dataset collection for graph generation and transformation problem, which contains 36 datasets from 9 domains across 6 subjects. To assist the researchers with better explorations of the datasets, we provide a systemic review and classification of the datasets based on research tasks, graph types, and application domains. We have significantly (re)processed all the data from different domains to fit the unified framework of graph generation and transformation problems. In addition, GraphGT provides an easy-to-use graph generation pipeline that simplifies the process for graph data loading, experimental setup and model evaluation. Finally, we compare the performance of popular graph generative models in 16 graph generation and 17 graph transformation datasets, showing the great power of GraphGT in differentiating and evaluating model capabilities and drawbacks. GraphGT has been regularly updated and welcomes inputs from the community. GraphGT is publicly available at \url{https://graphgt.github.io/} and can also be accessed via an open Python library.

Existing neural information retrieval (IR) models have often been studied in homogeneous and narrow settings, which has considerably limited insights into their out-of-distribution (OOD) generalization capabilities. To address this, and to facilitate researchers to broadly evaluate the effectiveness of their models, we introduce Benchmarking-IR (BEIR), a robust and heterogeneous evaluation benchmark for information retrieval. We leverage a careful selection of 18 publicly available datasets from diverse text retrieval tasks and domains and evaluate 10 state-of-the-art retrieval systems including lexical, sparse, dense, late-interaction, and re-ranking architectures on the BEIR benchmark. Our results show BM25 is a robust baseline and re-ranking and late-interaction based models on average achieve the best zero-shot performances, however, at high computational costs. In contrast, dense and sparse-retrieval models are computationally more efficient but often underperform other approaches, highlighting the considerable room for improvement in their generalization capabilities. We hope this framework allows us to better evaluate and understand existing retrieval systems and contributes to accelerating progress towards more robust and generalizable systems in the future. BEIR is publicly available at https://github.com/UKPLab/beir.

Modeling fire spread is critical in fire risk management. Creating data-driven models to forecast spread remains challenging due to the lack of comprehensive data sources that relate fires with relevant covariates. We present the first comprehensive and open-source dataset that relates historical fire data with relevant covariates such as weather, vegetation, and topography. Our dataset, named WildfireDB, contains over 17 million data points that capture how fires spread in continental USA in the last decade. In this paper, we describe the algorithmic approach used to process and integrate the data, describe the dataset, and present benchmark results regarding data-driven models that can be learned to forecast the spread of wildfires.

Functional near-infrared spectroscopy (fNIRS) promises a non-intrusive way to measure real-time brain activity and build responsive brain-computer interfaces. A primary barrier to realizing this technology's potential has been that observed fNIRS signals vary significantly across human users. Building models that generalize well to never-before-seen users has been difficult; a large amount of subject-specific data has been needed to train effective models. To help overcome this barrier, we introduce the largest open-access dataset of its kind, containing multivariate fNIRS recordings from 68 participants, each with labeled segments indicating four possible mental workload intensity levels. Labels were collected via a controlled setting in which subjects performed standard n-back tasks to induce desired working memory levels. We propose a benchmark analysis of this dataset with a standardized training and evaluation protocol, which allows future researchers to report comparable numbers and fairly assess generalization potential while avoiding any overlap or leakage between train and test data. Using this dataset and benchmark, we show how models trained using abundant fNIRS data from many other participants can effectively classify a new target subject's data, thus reducing calibration and setup time for new subjects. We further show how performance improves as the size of the available dataset grows, while also analyzing error rates across key subpopulations to audit equity concerns. We share our open-access Tufts fNIRS to Mental Workload (fNIRS2MW) dataset and open-source code as a step toward advancing brain computer interfaces.

The lack of accessibility to data on policing has severely limited researchers’ ability to conduct thorough quantitative analyses on police activity and behavior, particularly with regard to predicting and explaining police violence. In the present work, we provide a new dataset that contains information on the personnel, activities, use of force, and complaints in the Chicago Police Department (CPD). The raw data, obtained from the CPD via a series of requests under the Freedom of Information Act (FOIA), consists of 35 unlinked, inconsistent, and undocumented spreadsheets. Our paper provides a cleaned, linked, and documented version of this data that can be reproducibly generated via open source code. We provide a detailed description of the dataset contents, the procedures for cleaning the data, and summary statistics. The data have a rich variety of uses, such as prediction (e.g., predicting misconduct from officer traits, experience, and assigned units), network analysis (e.g., detecting communities within the social network of officers co-listed on complaints), spatiotemporal data analysis (e.g., investigating patterns of officer shooting events), causal inference (e.g., tracking the effects of new disciplinary practices, new training techniques, and new oversight on complaints and use of force), and much more. Access to this dataset will enable the machine learning community to meaningfully engage with the problem of police violence.