NeurIPS 2022 Papers

Improving the accuracy of deep neural networks on out-of-distribution (OOD) data is critical to an acceptance of deep learning in real world applications. It has been observed that accuracies on in-distribution (ID) versus OOD data follow a linear trend and models that outperform this baseline are exceptionally rare (and referred to as ``effectively robust”). Recently, some promising approaches have been developed to improve OOD robustness: model pruning, data augmentation, and ensembling or zero-shot evaluating large pretrained models. However, there still is no clear understanding of the conditions on OOD data and model properties that are required to observe effective robustness. We approach this issue by conducting a comprehensive empirical study of diverse approaches that are known to impact OOD robustness on a broad range of natural and synthetic distribution shifts of CIFAR-10 and ImageNet. In particular, we view the "effective robustness puzzle" through a Fourier lens and ask how spectral properties of both models and OOD data correlate with OOD robustness. We find this Fourier lens offers some insight into why certain robust models, particularly those from the CLIP family, achieve OOD robustness. However, our analysis also makes clear that no known metric is consistently the best explanation of OOD robustness. Thus, to aid future research into the OOD puzzle, we address the gap in publicly-available models with effective robustness by introducing a set of pretrained CIFAR-10 models---$RobustNets$---with varying levels of OOD robustness.

We consider the problem of building a reinforcement learning (RL) agent that can both accomplish non-trivial tasks, like winning a real-time strategy game, and strictly follow high-level language commands from humans, like “attack”, even if a command is sub-optimal. We call this novel yet important problem, Grounded Reinforcement Learning (GRL). Compared with other language grounding tasks, GRL is particularly non-trivial and cannot be simply solved by pure RL or behavior cloning (BC). From the RL perspective, it is extremely challenging to derive a precise reward function for human preferences since the commands are abstract and the valid behaviors are highly complicated and multi-modal. From the BC perspective, it is impossible to obtain perfect demonstrations since human strategies in complex games are typically sub-optimal. We tackle GRL via a simple, tractable, and practical constrained RL objective and develop an iterative RL algorithm, REinforced demonstration Distillation (RED), to obtain a strong GRL policy. We evaluate the policies derived by RED, BC and pure RL methods on a simplified real-time strategy game, MiniRTS. Experiment results and human studies show that the RED policy is able to consistently follow human commands and achieve a higher win rate than the baselines. We release our code and present more examples at https://sites.google.com/view/grounded-rl.

Detecting which nodes in graphs are outliers is a relatively new machine learning task with numerous applications. Despite the proliferation of algorithms developed in recent years for this task, there has been no standard comprehensive setting for performance evaluation. Consequently, it has been difficult to understand which methods work well and when under a broad range of settings. To bridge this gap, we present—to the best of our knowledge—the first comprehensive benchmark for unsupervised outlier node detection on static attributed graphs called BOND, with the following highlights. (1) We benchmark the outlier detection performance of 14 methods ranging from classical matrix factorization to the latest graph neural networks. (2) Using nine real datasets, our benchmark assesses how the different detection methods respond to two major types of synthetic outliers and separately to “organic” (real non-synthetic) outliers. (3) Using an existing random graph generation technique, we produce a family of synthetically generated datasets of different graph sizes that enable us to compare the running time and memory usage of the different outlier detection algorithms. Based on our experimental results, we discuss the pros and cons of existing graph outlier detection algorithms, and we highlight opportunities for future research. Importantly, our code is freely available and meant to be easily extendable: https://github.com/pygod-team/pygod/tree/main/benchmark

Proximal Policy Optimization (PPO) is a ubiquitous on-policy reinforcement learning algorithm but is significantly less utilized than off-policy learning algorithms in multi-agent settings. This is often due to the belief that PPO is significantly less sample efficient than off-policy methods in multi-agent systems. In this work, we carefully study the performance of PPO in cooperative multi-agent settings. We show that PPO-based multi-agent algorithms achieve surprisingly strong performance in four popular multi-agent testbeds: the particle-world environments, the StarCraft multi-agent challenge, the Hanabi challenge, and Google Research Football, with minimal hyperparameter tuning and without any domain-specific algorithmic modifications or architectures. Importantly, compared to competitive off-policy methods, PPO often achieves competitive or superior results in both final returns and sample efficiency. Finally, through ablation studies, we analyze implementation and hyperparameter factors that are critical to PPO's empirical performance, and give concrete practical suggestions regarding these factors. Our results show that when using these practices, simple PPO-based methods are a strong baseline in cooperative multi-agent reinforcement learning. Source code is released at https://github.com/marlbenchmark/on-policy.

Out-of-distribution (OOD) detection has recently gained substantial attention due to the importance of identifying out-of-domain samples in reliability and safety. Although OOD detection methods have advanced by a great deal, they are still susceptible to adversarial examples, which is a violation of their purpose. To mitigate this issue, several defenses have recently been proposed. Nevertheless, these efforts remained ineffective, as their evaluations are based on either small perturbation sizes, or weak attacks. In this work, we re-examine these defenses against an end-to-end PGD attack on in/out data with larger perturbation sizes, e.g. up to commonly used $\epsilon=8/255$ for the CIFAR-10 dataset. Surprisingly, almost all of these defenses perform worse than a random detection under the adversarial setting. Next, we aim to provide a robust OOD detection method. In an ideal defense, the training should expose the model to almost all possible adversarial perturbations, which can be achieved through adversarial training. That is, such training perturbations should based on both in- and out-of-distribution samples. Therefore, unlike OOD detection in the standard setting, access to OOD, as well as in-distribution, samples sounds necessary in the adversarial training setup. These tips lead us to adopt generative OOD detection methods, such as OpenGAN, as a baseline. We subsequently propose the Adversarially Trained Discriminator (ATD), which utilizes a pre-trained robust model to extract robust features, and a generator model to create OOD samples. We noted that, for the sake of training stability, in the adversarial training of the discriminator, one should attack real in-distribution as well as real outliers, but not generated outliers. Using ATD with CIFAR-10 and CIFAR-100 as the in-distribution data, we could significantly outperform all previous methods in the robust AUROC while maintaining high standard AUROC and classification accuracy. The code repository is available at https://github.com/rohban-lab/ATD.

As a dominant paradigm, fine-tuning a pre-trained model on the target data is widely used in many deep learning applications, especially for small data sets. However, recent studies have empirically shown that training from scratch has the final performance that is no worse than this pre-training strategy once the number of training samples is increased in some vision tasks. In this work, we revisit this phenomenon from the perspective of generalization analysis by using excess risk bound which is popular in learning theory. The result reveals that the excess risk bound may have a weak dependency on the pre-trained model. The observation inspires us to leverage pre-training data for fine-tuning, since this data is also available for fine-tuning. The generalization result of using pre-training data shows that the excess risk bound on a target task can be improved when the appropriate pre-training data is included in fine-tuning. With the theoretical motivation, we propose a novel selection strategy to select a subset from pre-training data to help improve the generalization on the target task. Extensive experimental results for image classification tasks on 8 benchmark data sets verify the effectiveness of the proposed data selection based fine-tuning pipeline. Our code is available at https://github.com/ziquanliu/NeurIPS2022_UOT_fine_tuning.

Local optimization presents a promising approach to expensive, high-dimensional black-box optimization by sidestepping the need to globally explore the search space. For objective functions whose gradient cannot be evaluated directly, Bayesian optimization offers one solution -- we construct a probabilistic model of the objective, design a policy to learn about the gradient at the current location, and use the resulting information to navigate the objective landscape. Previous work has realized this scheme by minimizing the variance in the estimate of the gradient, then moving in the direction of the expected gradient. In this paper, we re-examine and refine this approach. We demonstrate that, surprisingly, the expected value of the gradient is not always the direction maximizing the probability of descent, and in fact, these directions may be nearly orthogonal. This observation then inspires an elegant optimization scheme seeking to maximize the probability of descent while moving in the direction of most-probable descent. Experiments on both synthetic and real-world objectives show that our method outperforms previous realizations of this optimization scheme and is competitive against other, significantly more complicated baselines.

Counterfactual explanations promote explainability in machine learning models by answering the question “how should the input instance be altered to obtain a desired predicted label?". The comparison of this instance before and after perturbation can enhance human interpretation. Most existing studies on counterfactual explanations are limited in tabular data or image data. In this paper, we study the problem of counterfactual explanation generation on graphs. A few studies have explored to generate counterfactual explanations on graphs, but many challenges of this problem are still not well-addressed: 1) optimizing in the discrete and disorganized space of graphs; 2) generalizing on unseen graphs; 3) maintaining the causality in the generated counterfactuals without prior knowledge of the causal model. To tackle these challenges, we propose a novel framework CLEAR which aims to generate counterfactual explanations on graphs for graph-level prediction models. Specifically, CLEAR leverages a graph variational autoencoder based mechanism to facilitate its optimization and generalization, and promotes causality by leveraging an auxiliary variable to better identify the causal model. Extensive experiments on both synthetic and real-world graphs validate the superiority of CLEAR over state-of-the-art counterfactual explanation methods on graphs in different aspects.

Creating fast and accurate force fields is a long-standing challenge in computational chemistry and materials science. Recently, Equivariant Message Passing Neural Networks (MPNNs) have emerged as a powerful tool for building machine learning interatomic potentials, outperforming other approaches in terms of accuracy. However, they suffer from high computational cost and poor scalability. Moreover, most MPNNs only pass two-body messages leading to an intricate relationship between the number of layers and the expressivity of the features. This work introduces MACE, a new equivariant MPNN model that uses higher order messages, and demonstrates that this leads to an improved learning law. We show that by using four-body messages, the required number of message passing iterations reduces to just one, resulting in a fast and highly parallelizable model, reaching or exceeding state of the art accuracy on the rMD17 and 3BPA benchmark tasks. Our implementation is available at https://github.com/ACEsuit/mace.

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.

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.

Recognition of electroencephalographic (EEG) signals highly affect the efficiency of non-invasive brain-computer interfaces (BCIs). While recent advances of deep-learning (DL)-based EEG decoders offer improved performances, the development of geometric learning (GL) has attracted much attention for offering exceptional robustness in decoding noisy EEG data. However, there is a lack of studies on the merged use of deep neural networks (DNNs) and geometric learning for EEG decoding. We herein propose a manifold attention network (mAtt), a novel geometric deep learning (GDL)-based model, featuring a manifold attention mechanism that characterizes spatiotemporal representations of EEG data fully on a Riemannian symmetric positive definite (SPD). The evaluation of the proposed mAtt on both time-synchronous and -asyncronous EEG datasets suggests its superiority over other leading DL methods for general EEG decoding. Furthermore, analysis of model interpretation reveals the capability of mAtt in capturing informative EEG features and handling the non-stationarity of brain dynamics.

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.

We introduce an additive Gaussian process (GP) framework accounting for monotonicity constraints and scalable to high dimensions. Our contributions are threefold. First, we show that our framework enables to satisfy the constraints everywhere in the input space. We also show that more general componentwise linear inequality constraints can be handled similarly, such as componentwise convexity. Second, we propose the additive MaxMod algorithm for sequential dimension reduction. By sequentially maximizing a squared-norm criterion, MaxMod identifies the active input dimensions and refines the most important ones. This criterion can be computed explicitly at a linear cost. Finally, we provide open-source codes for our full framework. We demonstrate the performance and scalability of the methodology in several synthetic examples with hundreds of dimensions under monotonicity constraints as well as on a real-world flood application.

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.

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.

Several deep neural networks have recently been shown to generate activations similar to those of the brain in response to the same input. These algorithms, however, remain largely implausible: they require (1) extraordinarily large amounts of data, (2) unobtainable supervised labels, (3) textual rather than raw sensory input, and / or (4) implausibly large memory (e.g. thousands of contextual words). These elements highlight the need to identify algorithms that, under these limitations, would suffice to account for both behavioral and brain responses. Focusing on speech processing, we here hypothesize that self-supervised algorithms trained on the raw waveform constitute a promising candidate. Specifically, we compare a recent self-supervised model, wav2vec 2.0, to the brain activity of 412 English, French, and Mandarin individuals recorded with functional Magnetic Resonance Imaging (fMRI), while they listened to approximately one hour of audio books. First, we show that this algorithm learns brain-like representations with as little as 600 hours of unlabelled speech -- a quantity comparable to what infants can be exposed to during language acquisition. Second, its functional hierarchy aligns with the cortical hierarchy of speech processing. Third, different training regimes reveal a functional specialization akin to the cortex: wav2vec 2.0 learns sound-generic, speech-specific and language-specific representations similar to those of the prefrontal and temporal cortices. Fourth, we confirm the similarity of this specialization with the behavior of 386 additional participants. These elements, resulting from the largest neuroimaging benchmark to date, show how self-supervised learning can account for a rich organization of speech processing in the brain, and thus delineate a path to identify the laws of language acquisition which shape the human brain.

We consider distributed stochastic variational inequalities (VIs) on unbounded domains with the problem data that is heterogeneous (non-IID) and distributed across many devices. We make a very general assumption on the computational network that, in particular, covers the settings of fully decentralized calculations with time-varying networks and centralized topologies commonly used in Federated Learning. Moreover, multiple local updates on the workers can be made for reducing the communication frequency between the workers. We extend the stochastic extragradient method to this very general setting and theoretically analyze its convergence rate in the strongly-monotone, monotone, and non-monotone (when a Minty solution exists) settings. The provided rates explicitly exhibit the dependence on network characteristics (e.g., mixing time), iteration counter, data heterogeneity, variance, number of devices, and other standard parameters. As a special case, our method and analysis apply to distributed stochastic saddle-point problems (SPP), e.g., to the training of Deep Generative Adversarial Networks (GANs) for which decentralized training has been reported to be extremely challenging. In experiments for the decentralized training of GANs we demonstrate the effectiveness of our proposed approach.

Evaluating robustness of machine-learning models to adversarial examples is a challenging problem. Many defenses have been shown to provide a false sense of robustness by causing gradient-based attacks to fail, and they have been broken under more rigorous evaluations. Although guidelines and best practices have been suggested to improve current adversarial robustness evaluations, the lack of automatic testing and debugging tools makes it difficult to apply these recommendations in a systematic manner. In this work, we overcome these limitations by: (i) categorizing attack failures based on how they affect the optimization of gradient-based attacks, while also unveiling two novel failures affecting many popular attack implementations and past evaluations; (ii) proposing six novel \emph{indicators of failure}, to automatically detect the presence of such failures in the attack optimization process; and (iii) suggesting a systematic protocol to apply the corresponding fixes. Our extensive experimental analysis, involving more than 15 models in 3 distinct application domains, shows that our indicators of failure can be used to debug and improve current adversarial robustness evaluations, thereby providing a first concrete step towards automatizing and systematizing them. Our open-source code is available at: https://github.com/pralab/IndicatorsOfAttackFailure.