ICLR 2021 论文列表

Recent work discovered that training models to be invariant to adversarial perturbations requires substantially larger datasets than those required for standard classification. Perhaps more surprisingly, these larger datasets can be "mostly" unlabeled. Pseudo-labeling, a technique simultaneously pioneered by four separate and simultaneous works in 2019, has been proposed as a competitive alternative to labeled data for training adversarially robust models. However, when the amount of labeled data decreases, the performance of pseudo-labeling catastrophically drops, thus questioning the theoretical insights put forward by Uesato et al. (2019), which suggest that the sample complexity for learning an adversarially robust model from unlabeled data should match the fully supervised case. We introduce Bootstrap Your Own Robust Latents (BYORL), a self-supervised learning technique based on BYOL for training adversarially robust models. Our method enables us to train robust representations without any labels (reconciling practice with theory). Most notably, this robust representation can be leveraged by a linear classifier to train adversarially robust models, even when the linear classifier is not trained adversarially. We evaluate BYORL and pseudo-labeling on CIFAR-10 and ImageNet and demonstrate that BYORL achieves significantly higher robustness (i.e., models resulting from BYORL are up to two times more accurate). Experiments on CIFAR-10 against $\ell_2$ and $\ell_\infty$ norm-bounded perturbations demonstrate that BYORL achieves near state-of-the-art robustness with as little as 500 labeled examples. We also note that against $\ell_2$ norm-bounded perturbations of size $\epsilon = 128/255$, BYORL surpasses the known state-of-the-art with an accuracy under attack of 77.61% (against 72.91% for the prior art).

Given the input graph and its label/property, several key problems of graph learning, such as finding interpretable subgraphs, graph denoising and graph compression, can be attributed to the fundamental problem of recognizing a subgraph of the original one. This subgraph shall be as informative as possible, yet contains less redundant and noisy structure. This problem setting is closely related to the well-known information bottleneck (IB) principle, which, however, has less been studied for the irregular graph data and graph neural networks (GNNs). In this paper, we propose a framework of Graph Information Bottleneck (GIB) for the subgraph recognition problem in deep graph learning. Under this framework, one can recognize the maximally informative yet compressive subgraph, named IB-subgraph. However, the GIB objective is notoriously hard to optimize, mostly due to the intractability of the mutual information of irregular graph data and the unstable optimization process. In order to tackle these challenges, we propose: i) a GIB objective based-on a mutual information estimator for the irregular graph data; ii) a bi-level optimization scheme to maximize the GIB objective; iii) a connectivity loss to stabilize the optimization process. We evaluate the properties of the IB-subgraph in three application scenarios: improvement of graph classification, graph interpretation and graph denoising. Extensive experiments demonstrate that the information-theoretic IB-subgraph enjoys superior graph properties.

Temporal modelling is the key for efficient video action recognition. While understanding temporal information can improve recognition accuracy for dynamic actions, removing temporal redundancy and reusing past features can significantly save computation leading to efficient action recognition. In this paper, we introduce an adaptive temporal fusion network, called AdaFuse, that dynamically fuses channels from current and past feature maps for strong temporal modelling. Specifically, the necessary information from the historical convolution feature maps is fused with current pruned feature maps with the goal of improving both recognition accuracy and efficiency. In addition, we use a skipping operation to further reduce the computation cost of action recognition. Extensive experiments on SomethingV1 & V2, Jester and Mini-Kinetics show that our approach can achieve about 40% computation savings with comparable accuracy to state-of-the-art methods. The project page can be found at https://mengyuest.github.io/AdaFuse/

Hyperparameter optimization (HPO) is a central pillar in the automation of machine learning solutions and is mainly performed via Bayesian optimization, where a parametric surrogate is learned to approximate the black box response function (e.g. validation error). Unfortunately, evaluating the response function is computationally intensive. As a remedy, earlier work emphasizes the need for transfer learning surrogates which learn to optimize hyperparameters for an algorithm from other tasks. In contrast to previous work, we propose to rethink HPO as a few-shot learning problem in which we train a shared deep surrogate model to quickly adapt (with few response evaluations) to the response function of a new task. We propose the use of a deep kernel network for a Gaussian process surrogate that is meta-learned in an end-to-end fashion in order to jointly approximate the response functions of a collection of training data sets. As a result, the novel few-shot optimization of our deep kernel surrogate leads to new state-of-the-art results at HPO compared to several recent methods on diverse metadata sets.

We propose a novel end-to-end non-minimax algorithm for training optimal transport mappings for the quadratic cost (Wasserstein-2 distance). The algorithm uses input convex neural networks and a cycle-consistency regularization to approximate Wasserstein-2 distance. In contrast to popular entropic and quadratic regularizers, cycle-consistency does not introduce bias and scales well to high dimensions. From the theoretical side, we estimate the properties of the generative mapping fitted by our algorithm. From the practical side, we evaluate our algorithm on a wide range of tasks: image-to-image color transfer, latent space optimal transport, image-to-image style transfer, and domain adaptation.

We study the problem of policy optimization for infinite-horizon discounted Markov Decision Processes with softmax policy and nonlinear function approximation trained with policy gradient algorithms. We concentrate on the training dynamics in the mean-field regime, modeling e.g. the behavior of wide single hidden layer neural networks, when exploration is encouraged through entropy regularization. The dynamics of these models is established as a Wasserstein gradient flow of distributions in parameter space. We further prove global optimality of the fixed points of this dynamics under mild conditions on their initialization.

We consider situations where the presence of dominant simpler correlations with the target variable in a training set can cause an SGD-trained neural network to be less reliant on more persistently correlating complex features. When the non-persistent, simpler correlations correspond to non-semantic background factors, a neural network trained on this data can exhibit dramatic failure upon encountering systematic distributional shift, where the correlating background features are recombined with different objects. We perform an empirical study on three synthetic datasets, showing that group invariance methods across inferred partitionings of the training set can lead to significant improvements at such test-time situations. We also suggest a simple invariance penalty, showing with experiments on our setups that it can perform better than alternatives. We find that even without assuming access to any systematically shifted validation sets, one can still find improvements over an ERM-trained reference model.

Knowledge graphs (KGs) have helped neural models improve performance on various knowledge-intensive tasks, like question answering and item recommendation. By using attention over the KG, such KG-augmented models can also "explain" which KG information was most relevant for making a given prediction. In this paper, we question whether these models are really behaving as we expect. We show that, through a reinforcement learning policy (or even simple heuristics), one can produce deceptively perturbed KGs, which maintain the downstream performance of the original KG while significantly deviating from the original KG's semantics and structure. Our findings raise doubts about KG-augmented models' ability to reason about KG information and give sensible explanations.

Group equivariant convolutional networks (GCNNs) endow classical convolutional networks with additional symmetry priors, which can lead to a considerably improved performance. Recent advances in the theoretical description of GCNNs revealed that such models can generally be understood as performing convolutions with $G$-steerable kernels, that is, kernels that satisfy an equivariance constraint themselves. While the $G$-steerability constraint has been derived, it has to date only been solved for specific use cases - a general characterization of $G$-steerable kernel spaces is still missing. This work provides such a characterization for the practically relevant case of $G$ being any compact group. Our investigation is motivated by a striking analogy between the constraints underlying steerable kernels on the one hand and spherical tensor operators from quantum mechanics on the other hand. By generalizing the famous Wigner-Eckart theorem for spherical tensor operators, we prove that steerable kernel spaces are fully understood and parameterized in terms of 1) generalized reduced matrix elements, 2) Clebsch-Gordan coefficients, and 3) harmonic basis functions on homogeneous spaces.

We address the problem of generalized zero-shot learning (GZSL) where the task is to predict the class label of a target image whether its label belongs to the seen or unseen category. Similar to ZSL, the learning setting assumes that all class-level semantic features are given, while only the images of seen classes are available for training. By exploring the correlation between image features and the corresponding semantic features, the main idea of the proposed approach is to enrich the semantic-to-visual (S2V) embeddings via a seamless fusion of adaptive and generative learning. To this end, we extend the semantic features of each class by supplementing image-adaptive attention so that the learned S2V embedding can account for not only inter-class but also intra-class variations. In addition, to break the limit of training with images only from seen classes, we design a generative scheme to simultaneously generate virtual class labels and their visual features by sampling and interpolating over seen counterparts. In inference, a testing image will give rise to two different S2V embeddings, seen and virtual. The former is used to decide whether the underlying label is of the unseen category or otherwise a specific seen class; the latter is to predict an unseen class label. To demonstrate the effectiveness of our method, we report state-of-the-art results on four standard GZSL datasets, including an ablation study of the proposed modules.

Deep Learning based methods have emerged as the indisputable leaders for virtually all image restoration tasks. Especially in the domain of microscopy images, various content-aware image restoration (CARE) approaches are now used to improve the interpretability of acquired data. Naturally, there are limitations to what can be restored in corrupted images, and like for all inverse problems, many potential solutions exist, and one of them must be chosen. Here, we propose DivNoising, a denoising approach based on fully convolutional variational autoencoders (VAEs), overcoming the problem of having to choose a single solution by predicting a whole distribution of denoised images. First we introduce a principled way of formulating the unsupervised denoising problem within the VAE framework by explicitly incorporating imaging noise models into the decoder. Our approach is fully unsupervised, only requiring noisy images and a suitable description of the imaging noise distribution. We show that such a noise model can either be measured, bootstrapped from noisy data, or co-learned during training. If desired, consensus predictions can be inferred from a set of DivNoising predictions, leading to competitive results with other unsupervised methods and, on occasion, even with the supervised state-of-the-art. DivNoising samples from the posterior enable a plethora of useful applications. We are (i) showing denoising results for 13 datasets, (ii) discussing how optical character recognition (OCR) applications can benefit from diverse predictions, and are (iii) demonstrating how instance cell segmentation improves when using diverse DivNoising predictions.

Many sequential decision making tasks can be viewed as combinatorial optimization problems over a large number of actions. When the cost of evaluating an action is high, even a greedy algorithm, which iteratively picks the best action given the history, is prohibitive to run. In this paper, we aim to learn a greedy heuristic for sequentially selecting actions as a surrogate for invoking the expensive oracle when evaluating an action. In particular, we focus on a class of combinatorial problems that can be solved via submodular maximization (either directly on the objective function or via submodular surrogates). We introduce a data-driven optimization framework based on the submodular-norm loss, a novel loss function that encourages the resulting objective to exhibit diminishing returns. Our framework outputs a surrogate objective that is efficient to train, approximately submodular, and can be made permutation-invariant. The latter two properties allow us to prove strong approximation guarantees for the learned greedy heuristic. Furthermore, we show that our model can be easily integrated with modern deep imitation learning pipelines for sequential prediction tasks. We demonstrate the performance of our algorithm on a variety of batched and sequential optimization tasks, including set cover, active learning, and Bayesian optimization for protein engineering.

A recent line of work showed that various forms of convolutional kernel methods can be competitive with standard supervised deep convolutional networks on datasets like CIFAR-10, obtaining accuracies in the range of 87-90% while being more amenable to theoretical analysis. In this work, we highlight the importance of a data-dependent feature extraction step that is key to the obtain good performance in convolutional kernel methods. This step typically corresponds to a whitened dictionary of patches, and gives rise to a data-driven convolutional kernel methods.We extensively study its effect, demonstrating it is the key ingredient for high performance of these methods. Specifically, we show that one of the simplest instances of such kernel methods, based on a single layer of image patches followed by a linear classifier is already obtaining classification accuracies on CIFAR-10 in the same range as previous more sophisticated convolutional kernel methods. We scale this method to the challenging ImageNet dataset, showing such a simple approach can exceed all existing non-learned representation methods. This is a new baseline for object recognition without representation learning methods, that initiates the investigation of convolutional kernel models on ImageNet. We conduct experiments to analyze the dictionary that we used, our ablations showing they exhibit low-dimensional properties.

The behavior of many dynamical systems follow complex, yet still unknown partial differential equations (PDEs). While several machine learning methods have been proposed to learn PDEs directly from data, previous methods are limited to discrete-time approximations or make the limiting assumption of the observations arriving at regular grids. We propose a general continuous-time differential model for dynamical systems whose governing equations are parameterized by message passing graph neural networks. The model admits arbitrary space and time discretizations, which removes constraints on the locations of observation points and time intervals between the observations. The model is trained with continuous-time adjoint method enabling efficient neural PDE inference. We demonstrate the model's ability to work with unstructured grids, arbitrary time steps, and noisy observations. We compare our method with existing approaches on several well-known physical systems that involve first and higher-order PDEs with state-of-the-art predictive performance.

Hawkes process provides an effective statistical framework for analyzing the time-dependent interaction of neuronal spiking activities. Although utilized in many real applications, the classic Hawkes process is incapable of modelling inhibitory interactions among neurons. Instead, the nonlinear Hawkes process allows for a more flexible influence pattern with excitatory or inhibitory interactions. In this paper, three sets of auxiliary latent variables (Polya-Gamma variables, latent marked Poisson processes and sparsity variables) are augmented to make functional connection weights in a Gaussian form, which allows for a simple iterative algorithm with analytical updates. As a result, an efficient expectation-maximization (EM) algorithm is derived to obtain the maximum a posteriori (MAP) estimate. We demonstrate the accuracy and efficiency performance of our algorithm on synthetic and real data. For real neural recordings, we show our algorithm can estimate the temporal dynamics of interaction and reveal the interpretable functional connectivity underlying neural spike trains.

Deep networks are often considered to be more expressive than shallow ones in terms of approximation. Indeed, certain functions can be approximated by deep networks provably more efficiently than by shallow ones, however, no tractable algorithms are known for learning such deep models. Separately, a recent line of work has shown that deep networks trained with gradient descent may behave like (tractable) kernel methods in a certain over-parameterized regime, where the kernel is determined by the architecture and initialization, and this paper focuses on approximation for such kernels. We show that for ReLU activations, the kernels derived from deep fully-connected networks have essentially the same approximation properties as their shallow two-layer counterpart, namely the same eigenvalue decay for the corresponding integral operator. This highlights the limitations of the kernel framework for understanding the benefits of such deep architectures. Our main theoretical result relies on characterizing such eigenvalue decays through differentiability properties of the kernel function, which also easily applies to the study of other kernels defined on the sphere.

Energy-based models (EBMs) parameterized by neural networks can be trained by the Markov chain Monte Carlo (MCMC) sampling-based maximum likelihood estimation. Despite the recent significant success of EBMs in image generation, the current approaches to train EBMs are unstable and have difficulty synthesizing diverse and high-fidelity images. In this paper, we propose to train EBMs via a multistage coarse-to-fine expanding and sampling strategy, which starts with learning a coarse-level EBM from images at low resolution and then gradually transits to learn a finer-level EBM from images at higher resolution by expanding the energy function as the learning progresses. The proposed framework is computationally efficient with smooth learning and sampling. It achieves the best performance on image generation amongst all EBMs and is the first successful EBM to synthesize high-fidelity images at $512\times512$ resolution. It can also be useful for image restoration and out-of-distribution detection. Lastly, the proposed framework is further generalized to the one-sided unsupervised image-to-image translation and beats baseline methods in terms of model size and training budget. We also present a gradient-based generative saliency method to interpret the translation dynamics.

Recognizing relations between entities is a pivotal task of relational learning. Learning relation representations from distantly-labeled datasets is difficult because of the abundant label noise and complicated expressions in human language. This paper aims to learn predictive, interpretable, and robust relation representations from distantly-labeled data that are effective in different settings, including supervised, distantly supervised, and few-shot learning. Instead of solely relying on the supervision from noisy labels, we propose to learn prototypes for each relation from contextual information to best explore the intrinsic semantics of relations. Prototypes are representations in the feature space abstracting the essential semantics of relations between entities in sentences. We learn prototypes based on objectives with clear geometric interpretation, where the prototypes are unit vectors uniformly dispersed in a unit ball, and statement embeddings are centered at the end of their corresponding prototype vectors on the surface of the ball. This approach allows us to learn meaningful, interpretable prototypes for the final classification. Results on several relation learning tasks show that our model significantly outperforms the previous state-of-the-art models. We further demonstrate the robustness of the encoder and the interpretability of prototypes with extensive experiments.

It is of primary interest for ML to understand how agents learn and interact dynamically in competitive environments and games (e.g. GANs). But this has been a difficult task, as irregular behaviors are commonly observed in such systems. This can be explained theoretically, for instance, by the works of Cheung and Piliouras (COLT 2019; NeurIPS 2020), which showed that in two-person zero-sum games, if agents employ one of the most well-known learning algorithms, Multiplicative Weights Update (MWU), then Lyapunov chaos occurs everywhere in the payoff space. In this paper, we study how persistent chaos can occur in the more general normal game settings, where the agents might have the motivation to coordinate (which is not true for zero-sum games) and the number of agents can be arbitrary. We characterize bimatrix games where MWU, its optimistic variant (OMWU) or Follow-the-Regularized-Leader (FTRL) algorithms are Lyapunov chaotic almost everywhere in the payoff space. Technically, our characterization is derived by extending the volume-expansion argument of Cheung and Piliouras via the canonical game decomposition into zero-sum and coordination components. Interestingly, the two components induce opposite volume-changing behaviors, so the overall behavior can be analyzed by comparing the strengths of the components against each other. The comparison is done via our new notion of "matrix domination" or via a linear program. For multi-player games, we present a local equivalence of volume change between general games and graphical games, which is used to perform volume and chaos analyses of MWU and OMWU in potential games.