NeurIPS 2021 Papers

Reliable evaluation of adversarial defenses is a challenging task, currently limited to an expert who manually crafts attacks that exploit the defense’s inner workings, or to approaches based on ensemble of fixed attacks, none of which may be effective for the specific defense at hand. Our key observation is that adaptive attacks are composed from a set of reusable building blocks that can be formalized in a search space and used to automatically discover attacks for unknown defenses. We evaluated our approach on 24 adversarial defenses and show that it outperforms AutoAttack, the current state-of-the-art tool for reliable evaluation of adversarial defenses: our tool discovered significantly stronger attacks by producing 3.0%-50.8% additional adversarial examples for 10 models, while obtaining attacks with slightly stronger or similar strength for the remaining models.

How to explore efficiently is a central problem in multi-armed bandits. In this paper, we introduce the metadata-based multi-task bandit problem, where the agent needs to solve a large number of related multi-armed bandit tasks and can leverage some task-specific features (i.e., metadata) to share knowledge across tasks. As a general framework, we propose to capture task relations through the lens of Bayesian hierarchical models, upon which a Thompson sampling algorithm is designed to efficiently learn task relations, share information, and minimize the cumulative regrets. Two concrete examples for Gaussian bandits and Bernoulli bandits are carefully analyzed. The Bayes regret for Gaussian bandits clearly demonstrates the benefits of information sharing with our algorithm. The proposed method is further supported by extensive experiments.

This paper studies a long-standing problem of learning the representations of a whole graph without human supervision. The recent self-supervised learning methods train models to be invariant to the transformations (views) of the inputs. However, designing these views requires the experience of human experts. Inspired by adversarial training, we propose an adversarial self-supervised learning (\texttt{GASSL}) framework for learning unsupervised representations of graph data without any handcrafted views. \texttt{GASSL} automatically generates challenging views by adding perturbations to the input and are adversarially trained with respect to the encoder. Our method optimizes the min-max problem and utilizes a gradient accumulation strategy to accelerate the training process. Experimental on ten graph classification datasets show that the proposed approach is superior to state-of-the-art self-supervised learning baselines, which are competitive with supervised models.

Can Transformer perform $2\mathrm{D}$ object- and region-level recognition from a pure sequence-to-sequence perspective with minimal knowledge about the $2\mathrm{D}$ spatial structure? To answer this question, we present You Only Look at One Sequence (YOLOS), a series of object detection models based on the vanilla Vision Transformer with the fewest possible modifications, region priors, as well as inductive biases of the target task. We find that YOLOS pre-trained on the mid-sized ImageNet-$1k$ dataset only can already achieve quite competitive performance on the challenging COCO object detection benchmark, e.g., YOLOS-Base directly adopted from BERT-Base architecture can obtain $42.0$ box AP on COCO val. We also discuss the impacts as well as limitations of current pre-train schemes and model scaling strategies for Transformer in vision through YOLOS. Code and pre-trained models are available at https://github.com/hustvl/YOLOS.

Graph neural networks (GNNs) have recently emerged as revolutionary technologies for machine learning tasks on graphs. In GNNs, the graph structure is generally incorporated with node representation via the message passing scheme, making the explanation much more challenging. Given a trained GNN model, a GNN explainer aims to identify a most influential subgraph to interpret the prediction of an instance (e.g., a node or a graph), which is essentially a combinatorial optimization problem over graph. The existing works solve this problem by continuous relaxation or search-based heuristics. But they suffer from key issues such as violation of message passing and hand-crafted heuristics, leading to inferior interpretability. To address these issues, we propose a RL-enhanced GNN explainer, RG-Explainer, which consists of three main components: starting point selection, iterative graph generation and stopping criteria learning. RG-Explainer could construct a connected explanatory subgraph by sequentially adding nodes from the boundary of the current generated graph, which is consistent with the message passing scheme. Further, we design an effective seed locator to select the starting point, and learn stopping criteria to generate superior explanations. Extensive experiments on both synthetic and real datasets show that RG-Explainer outperforms state-of-the-art GNN explainers. Moreover, RG-Explainer can be applied in the inductive setting, demonstrating its better generalization ability.

Learning to act from observational data without active environmental interaction is a well-known challenge in Reinforcement Learning (RL). Recent approaches involve constraints on the learned policy or conservative updates, preventing strong deviations from the state-action distribution of the dataset. Although these methods are evaluated using non-linear function approximation, theoretical justifications are mostly limited to the tabular or linear cases. Given the impressive results of deep reinforcement learning, we argue for a need to more clearly understand the challenges in this setting. In the vein of Held & Hein's classic 1963 experiment, we propose the "tandem learning" experimental paradigm which facilitates our empirical analysis of the difficulties in offline reinforcement learning. We identify function approximation in conjunction with fixed data distributions as the strongest factors, thereby extending but also challenging hypotheses stated in past work. Our results provide relevant insights for offline deep reinforcement learning, while also shedding new light on phenomena observed in the online case of learning control.

Numerous recent works show that overparameterization implicitly reduces variance for min-norm interpolators and max-margin classifiers. These findings suggest that ridge regularization has vanishing benefits in high dimensions. We challenge this narrative by showing that, even in the absence of noise, avoiding interpolation through ridge regularization can significantly improve generalization. We prove this phenomenon for the robust risk of both linear regression and classification, and hence provide the first theoretical result on \emph{robust overfitting}.

Our main contribution in this work is an empirical finding that random General Value Functions (GVFs), i.e., deep action-conditional predictions---random both in what feature of observations they predict as well as in the sequence of actions the predictions are conditioned upon---form good auxiliary tasks for reinforcement learning (RL) problems. In particular, we show that random deep action-conditional predictions when used as auxiliary tasks yield state representations that produce control performance competitive with state-of-the-art hand-crafted auxiliary tasks like value prediction, pixel control, and CURL in both Atari and DeepMind Lab tasks. In another set of experiments we stop the gradients from the RL part of the network to the state representation learning part of the network and show, perhaps surprisingly, that the auxiliary tasks alone are sufficient to learn state representations good enough to outperform an end-to-end trained actor-critic baseline. We opensourced our code at https://github.com/Hwhitetooth/random_gvfs.

Neuronal computations depend on synaptic connectivity and intrinsic electrophysiological properties. Synaptic connectivity determines which inputs from presynaptic neurons are integrated, while cellular properties determine how inputs are filtered over time. Unlike their biological counterparts, most computational approaches to learning in simulated neural networks are limited to changes in synaptic connectivity. However, if intrinsic parameters change, neural computations are altered drastically. Here, we include the parameters that determine the intrinsic properties, e.g., time constants and reset potential, into the learning paradigm. Using sparse feedback signals that indicate target spike times, and gradient-based parameter updates, we show that the intrinsic parameters can be learned along with the synaptic weights to produce specific input-output functions. Specifically, we use a teacher-student paradigm in which a randomly initialised leaky integrate-and-fire or resonate-and-fire neuron must recover the parameters of a teacher neuron. We show that complex temporal functions can be learned online and without backpropagation through time, relying on event-based updates only. Our results are a step towards online learning of neural computations from ungraded and unsigned sparse feedback signals with a biologically inspired learning mechanism.

Medical report generation, which aims to automatically generate a long and coherent report of a given medical image, has been receiving growing research interests. Existing approaches mainly adopt a supervised manner and heavily rely on coupled image-report pairs. However, in the medical domain, building a large-scale image-report paired dataset is both time-consuming and expensive. To relax the dependency on paired data, we propose an unsupervised model Knowledge Graph Auto-Encoder (KGAE) which accepts independent sets of images and reports in training. KGAE consists of a pre-constructed knowledge graph, a knowledge-driven encoder and a knowledge-driven decoder. The knowledge graph works as the shared latent space to bridge the visual and textual domains; The knowledge-driven encoder projects medical images and reports to the corresponding coordinates in this latent space and the knowledge-driven decoder generates a medical report given a coordinate in this space. Since the knowledge-driven encoder and decoder can be trained with independent sets of images and reports, KGAE is unsupervised. The experiments show that the unsupervised KGAE generates desirable medical reports without using any image-report training pairs. Moreover, KGAE can also work in both semi-supervised and supervised settings, and accept paired images and reports in training. By further fine-tuning with image-report pairs, KGAE consistently outperforms the current state-of-the-art models on two datasets.

Adaptive gradient methods have shown excellent performances for solving many machine learning problems. Although multiple adaptive gradient methods were recently studied, they mainly focus on either empirical or theoretical aspects and also only work for specific problems by using some specific adaptive learning rates. Thus, it is desired to design a universal framework for practical algorithms of adaptive gradients with theoretical guarantee to solve general problems. To fill this gap, we propose a faster and universal framework of adaptive gradients (i.e., SUPER-ADAM) by introducing a universal adaptive matrix that includes most existing adaptive gradient forms. Moreover, our framework can flexibly integrate the momentum and variance reduced techniques. In particular, our novel framework provides the convergence analysis support for adaptive gradient methods under the nonconvex setting. In theoretical analysis, we prove that our SUPER-ADAM algorithm can achieve the best known gradient (i.e., stochastic first-order oracle (SFO)) complexity of $\tilde{O}(\epsilon^{-3})$ for finding an $\epsilon$-stationary point of nonconvex optimization, which matches the lower bound for stochastic smooth nonconvex optimization. In numerical experiments, we employ various deep learning tasks to validate that our algorithm consistently outperforms the existing adaptive algorithms. Code is available at https://github.com/LIJUNYI95/SuperAdam

We consider a novel data driven approach for designing semi-supervised learning algorithms that can effectively learn with only a small number of labeled examples. We focus on graph-based techniques, where the unlabeled examples are connected in a graph under the implicit assumption that similar nodes likely have similar labels. Over the past two decades, several elegant graph-based semi-supervised learning algorithms for inferring the labels of the unlabeled examples given the graph and a few labeled examples have been proposed. However, the problem of how to create the graph (which impacts the practical usefulness of these methods significantly) has been relegated to heuristics and domain-specific art, and no general principles have been proposed. In this work we present a novel data driven approach for learning the graph and provide strong formal guarantees in both the distributional and online learning formalizations. We show how to leverage problem instances coming from an underlying problem domain to learn the graph hyperparameters for commonly used parametric families of graphs that provably perform well on new instances from the same domain. We obtain low regret and efficient algorithms in the online setting, and generalization guarantees in the distributional setting. We also show how to combine several very different similarity metrics and learn multiple hyperparameters, our results hold for large classes of problems. We expect some of the tools and techniques we develop along the way to be of independent interest, for data driven algorithms more generally.

Without positional information, attention-based Transformer neural networks are permutation-invariant. Absolute or relative positional embeddings are the most popular ways to feed Transformer models with positional information. Absolute positional embeddings are simple to implement, but suffer from generalization issues when evaluating on sequences longer than seen at training time. Relative positions are more robust to input length change, but are more complex to implement and yield inferior model throughput due to extra computational and memory costs. In this paper, we propose an augmentation-based approach (CAPE) for absolute positional embeddings, which keeps the advantages of both absolute (simplicity and speed) and relative positional embeddings (better generalization). In addition, our empirical evaluation on state-of-the-art models in machine translation, image and speech recognition demonstrates that CAPE leads to better generalization performance as well as increased stability with respect to training hyper-parameters.

Missing data are prevalent and present daunting challenges in real data analysis. While there is a growing body of literature on fairness in analysis of fully observed data, there has been little theoretical work on investigating fairness in analysis of incomplete data. In practice, a popular analytical approach for dealing with missing data is to use only the set of complete cases, i.e., observations with all features fully observed to train a prediction algorithm. However, depending on the missing data mechanism, the distribution of complete cases and the distribution of the complete data may be substantially different. When the goal is to develop a fair algorithm in the complete data domain where there are no missing values, an algorithm that is fair in the complete case domain may show disproportionate bias towards some marginalized groups in the complete data domain. To fill this significant gap, we study the problem of estimating fairness in the complete data domain for an arbitrary model evaluated merely using complete cases. We provide upper and lower bounds on the fairness estimation error and conduct numerical experiments to assess our theoretical results. Our work provides the first known theoretical results on fairness guarantee in analysis of incomplete data.

Bayesian neural networks (BNNs) place distributions over the weights of a neural network to model uncertainty in the data and the network's prediction. We consider the problem of verifying safety when running a Bayesian neural network policy in a feedback loop with infinite time horizon systems. Compared to the existing sampling-based approaches, which are inapplicable to the infinite time horizon setting, we train a separate deterministic neural network that serves as an infinite time horizon safety certificate. In particular, we show that the certificate network guarantees the safety of the system over a subset of the BNN weight posterior's support. Our method first computes a safe weight set and then alters the BNN's weight posterior to reject samples outside this set. Moreover, we show how to extend our approach to a safe-exploration reinforcement learning setting, in order to avoid unsafe trajectories during the training of the policy. We evaluate our approach on a series of reinforcement learning benchmarks, including non-Lyapunovian safety specifications.

Training saliency detection models with weak supervisions, e.g., image-level tags or captions, is appealing as it removes the costly demand of per-pixel annotations. Despite the rapid progress of RGB-D saliency detection in fully-supervised setting, it however remains an unexplored territory when only weak supervision signals are available. This paper is set to tackle the problem of weakly-supervised RGB-D salient object detection. The key insight in this effort is the idea of maintaining per-pixel pseudo-labels with iterative refinements by reconciling the multimodal input signals in our joint semantic mining (JSM). Considering the large variations in the raw depth map and the lack of explicit pixel-level supervisions, we propose spatial semantic modeling (SSM) to capture saliency-specific depth cues from the raw depth and produce depth-refined pseudo-labels. Moreover, tags and captions are incorporated via a fill-in-the-blank training in our textual semantic modeling (TSM) to estimate the confidences of competing pseudo-labels. At test time, our model involves only a light-weight sub-network of the training pipeline, i.e., it requires only an RGB image as input, thus allowing efficient inference. Extensive evaluations demonstrate the effectiveness of our approach under the weakly-supervised setting. Importantly, our method could also be adapted to work in both fully-supervised and unsupervised paradigms. In each of these scenarios, superior performance has been attained by our approach with comparing to the state-of-the-art dedicated methods. As a by-product, a CapS dataset is constructed by augmenting existing benchmark training set with additional image tags and captions.

We consider the task of representation learning for unsupervised segmentation of 3D voxel-grid biomedical images. We show that models that capture implicit hierarchical relationships between subvolumes are better suited for this task. To that end, we consider encoder-decoder architectures with a hyperbolic latent space, to explicitly capture hierarchical relationships present in subvolumes of the data. We propose utilizing a 3D hyperbolic variational autoencoder with a novel gyroplane convolutional layer to map from the embedding space back to 3D images. To capture these relationships, we introduce an essential self-supervised loss---in addition to the standard VAE loss---which infers approximate hierarchies and encourages implicitly related subvolumes to be mapped closer in the embedding space. We present experiments on synthetic datasets along with a dataset from the medical domain to validate our hypothesis.

We introduce a generic template for developing regret minimization algorithms in the Stochastic Shortest Path (SSP) model, which achieves minimax optimal regret as long as certain properties are ensured. The key of our analysis is a new technique called implicit finite-horizon approximation, which approximates the SSP model by a finite-horizon counterpart only in the analysis without explicit implementation. Using this template, we develop two new algorithms: the first one is model-free (the first in the literature to our knowledge) and minimax optimal under strictly positive costs; the second one is model-based and minimax optimal even with zero-cost state-action pairs, matching the best existing result from [Tarbouriech et al., 2021b]. Importantly, both algorithms admit highly sparse updates, making them computationally more efficient than all existing algorithms. Moreover, both can be made completely parameter-free.

Recent works in self-supervised learning have advanced the state-of-the-art by relying on the contrastive learning paradigm, which learns representations by pushing positive pairs, or similar examples from the same class, closer together while keeping negative pairs far apart. Despite the empirical successes, theoretical foundations are limited -- prior analyses assume conditional independence of the positive pairs given the same class label, but recent empirical applications use heavily correlated positive pairs (i.e., data augmentations of the same image). Our work analyzes contrastive learning without assuming conditional independence of positive pairs using a novel concept of the augmentation graph on data. Edges in this graph connect augmentations of the same data, and ground-truth classes naturally form connected sub-graphs. We propose a loss that performs spectral decomposition on the population augmentation graph and can be succinctly written as a contrastive learning objective on neural net representations. Minimizing this objective leads to features with provable accuracy guarantees under linear probe evaluation. By standard generalization bounds, these accuracy guarantees also hold when minimizing the training contrastive loss. In all, this work provides the first provable analysis for contrastive learning where the guarantees can apply to realistic empirical settings.