ICML 2022 论文列表

Generative Adversarial Networks (GANs) have known a tremendous success for many continuous generation tasks, especially in the field of image generation. However, for discrete outputs such as language, optimizing GANs remains an open problem with many instabilities, as no gradient can be properly back-propagated from the discriminator output to the generator parameters. An alternative is to learn the generator network via reinforcement learning, using the discriminator signal as a reward, but such a technique suffers from moving rewards and vanishing gradient problems. Finally, it often falls short compared to direct maximum-likelihood approaches. In this paper, we introduce Generative Cooperative Networks, in which the discriminator architecture is cooperatively used along with the generation policy to output samples of realistic texts for the task at hand. We give theoretical guarantees of convergence for our approach, and study various efficient decoding schemes to empirically achieve state-of-the-art results in two main NLG tasks.

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and therefore drastically accelerates simulation. However, such CG procedure induces information losses, which makes accurate backmapping, i.e., restoring fine-grained (FG) coordinates from CG coordinates, a long-standing challenge. Inspired by the recent progress in generative models and equivariant networks, we propose a novel model that rigorously embeds the vital probabilistic nature and geometrical consistency requirements of the backmapping transformation. Our model encodes the FG uncertainties into an invariant latent space and decodes them back to FG geometries via equivariant convolutions. To standardize the evaluation of this domain, we further provide three comprehensive benchmarks based on molecular dynamics trajectories. Extensive experiments show that our approach always recovers more realistic structures and outperforms existing data-driven methods with a significant margin.

Deep neural networks (DNNs) are known to be highly vulnerable to adversarial examples (AEs) that include malicious perturbations. Assumptions about the statistical differences between natural and adversarial inputs are commonplace in many detection techniques. As a best practice, AE detectors are evaluated against ’adaptive’ attackers who actively perturb their inputs to avoid detection. Due to the difficulties in designing adaptive attacks, however, recent work suggests that most detectors have incomplete evaluation. We aim to fill this gap by designing a generic adaptive attack against detectors: the ’statistical indistinguishability attack’ (SIA). SIA optimizes a novel objective to craft adversarial examples (AEs) that follow the same distribution as the natural inputs with respect to DNN representations. Our objective targets all DNN layers simultaneously as we show that AEs being indistinguishable at one layer might fail to be so at other layers. SIA is formulated around evading distributional detectors that inspect a set of AEs as a whole and is also effective against four individual AE detectors, two dataset shift detectors, and an out-of-distribution sample detector, curated from published works. This suggests that SIA can be a reliable tool for evaluating the security of a range of detectors.

A fundamental problem in drug discovery is to design molecules that bind to specific proteins. To tackle this problem using machine learning methods, here we propose a novel and effective framework, known as GraphBP, to generate 3D molecules that bind to given proteins by placing atoms of specific types and locations to the given binding site one by one. In particular, at each step, we first employ a 3D graph neural network to obtain geometry-aware and chemically informative representations from the intermediate contextual information. Such context includes the given binding site and atoms placed in the previous steps. Second, to preserve the desirable equivariance property, we select a local reference atom according to the designed auxiliary classifiers and then construct a local spherical coordinate system. Finally, to place a new atom, we generate its atom type and relative location w.r.t. the constructed local coordinate system via a flow model. We also consider generating the variables of interest sequentially to capture the underlying dependencies among them. Experiments demonstrate that our GraphBP is effective to generate 3D molecules with binding ability to target protein binding sites. Our implementation is available at https://github.com/divelab/GraphBP.

Data-driven approaches to modeling physical systems fail to generalize to unseen systems that share the same general dynamics with the learning domain, but correspond to different physical contexts. We propose a new framework for this key problem, context-informed dynamics adaptation (CoDA), which takes into account the distributional shift across systems for fast and efficient adaptation to new dynamics. CoDA leverages multiple environments, each associated to a different dynamic, and learns to condition the dynamics model on contextual parameters, specific to each environment. The conditioning is performed via a hypernetwork, learned jointly with a context vector from observed data. The proposed formulation constrains the search hypothesis space for fast adaptation and better generalization across environments with few samples. We theoretically motivate our approach and show state-of-the-art generalization results on a set of nonlinear dynamics, representative of a variety of application domains. We also show, on these systems, that new system parameters can be inferred from context vectors with minimal supervision.

Domain generalization aims to improve the generalization capability of machine learning systems to out-of-distribution (OOD) data. Existing domain generalization techniques embark upon stationary and discrete environments to tackle the generalization issue caused by OOD data. However, many real-world tasks in non-stationary environments (e.g., self-driven car system, sensor measures) involve more complex and continuously evolving domain drift, which raises new challenges for the problem of domain generalization. In this paper, we formulate the aforementioned setting as the problem of evolving domain generalization. Specifically, we propose to introduce a probabilistic framework called Latent Structure-aware Sequential Autoencoder (LSSAE) to tackle the problem of evolving domain generalization via exploring the underlying continuous structure in the latent space of deep neural networks, where we aim to identify two major factors namely covariate shift and concept shift accounting for distribution shift in non-stationary environments. Experimental results on both synthetic and real-world datasets show that LSSAE can lead to superior performances based on the evolving domain generalization setting.

Gaussian smoothing (GS) is a derivative-free optimization (DFO) algorithm that estimates the gradient of an objective using perturbations of the current parameters sampled from a standard normal distribution. We generalize it to sampling perturbations from a larger family of distributions. Based on an analysis of DFO for non-convex functions, we propose to choose a distribution for perturbations that minimizes the mean squared error (MSE) of the gradient estimate. We derive three such distributions with provably smaller MSE than Gaussian smoothing. We conduct evaluations of the three sampling distributions on linear regression, reinforcement learning, and DFO benchmarks in order to validate our claims. Our proposal improves on GS with the same computational complexity, and are competitive with and usually outperform Guided ES and Orthogonal ES, two computationally more expensive algorithms that adapt the covariance matrix of normally distributed perturbations.

Strategic classification studies learning in settings where self-interested users can strategically modify their features to obtain favorable predictive outcomes. A key working assumption, however, is that “favorable” always means “positive”; this may be appropriate in some applications (e.g., loan approval), but reduces to a fairly narrow view of what user interests can be. In this work we argue for a broader perspective on what accounts for strategic user behavior, and propose and study a flexible model of generalized strategic classification. Our generalized model subsumes most current models but includes other novel settings; among these, we identify and target one intriguing sub-class of problems in which the interests of users and the system are aligned. This setting reveals a surprising fact: that standard max-margin losses are ill-suited for strategic inputs. Returning to our fully generalized model, we propose a novel max-margin framework for strategic learning that is practical and effective, and which we analyze theoretically. We conclude with a set of experiments that empirically demonstrate the utility of our approach.

Ranking problems based on pairwise comparisons, such as those arising in online gaming, often involve a large pool of items to order. In these situations, the gap in performance between any two items can be significant, and the smallest and largest winning probabilities can be very close to zero or one. Furthermore, each item may be compared only to a subset of all the items, so that not all pairwise comparisons are observed. In this paper, we study the performance of the Bradley-Terry-Luce model for ranking from pairwise comparison data under more realistic settings than those considered in the literature so far. In particular, we allow for near-degenerate winning probabilities and arbitrary comparison designs. We obtain novel results about the existence of the maximum likelihood estimator (MLE) and the corresponding $\ell_2$ estimation error without the bounded winning probability assumption commonly used in the literature and for arbitrary comparison graph topologies. Central to our approach is the reliance on the Fisher information matrix to express the dependence on the graph topologies and the impact of the values of the winning probabilities on the estimation risk and on the conditions for the existence of the MLE. Our bounds recover existing results as special cases but are more broadly applicable.

In problems involving matrix computations, the concept of leverage has found a large number of applications. In particular, leverage scores, which relate the columns of a matrix to the subspaces spanned by its leading singular vectors, are helpful in revealing column subsets to approximately factorize a matrix with quality guarantees. As such, they provide a solid foundation for a variety of machine-learning methods. In this paper we extend the definition of leverage scores to relate the columns of a matrix to arbitrary subsets of singular vectors. We establish a precise connection between column and singular-vector subsets, by relating the concepts of leverage scores and principal angles between subspaces. We employ this result to design approximation algorithms with provable guarantees for two well-known problems: generalized column subset selection and sparse canonical correlation analysis. We run numerical experiments to provide further insight on the proposed methods. The novel bounds we derive improve our understanding of fundamental concepts in matrix approximations. In addition, our insights may serve as building blocks for further contributions.

Federated Learning (FL) is a promising framework for performing privacy-preserving, distributed learning with a set of clients. However, the data distribution among clients often exhibits non-IID, i.e., distribution shift, which makes efficient optimization difficult. To tackle this problem, many FL algorithms focus on mitigating the effects of data heterogeneity across clients by increasing the performance of the global model. However, almost all algorithms leverage Empirical Risk Minimization (ERM) to be the local optimizer, which is easy to make the global model fall into a sharp valley and increase a large deviation of parts of local clients. Therefore, in this paper, we revisit the solutions to the distribution shift problem in FL with a focus on local learning generality. To this end, we propose a general, effective algorithm, \texttt{FedSAM}, based on Sharpness Aware Minimization (SAM) local optimizer, and develop a momentum FL algorithm to bridge local and global models, \texttt{MoFedSAM}. Theoretically, we show the convergence analysis of these two algorithms and demonstrate the generalization bound of \texttt{FedSAM}. Empirically, our proposed algorithms substantially outperform existing FL studies and significantly decrease the learning deviation.

To obtain higher sample efficiency and superior final performance simultaneously has been one of the major challenges for deep reinforcement learning (DRL). Previous work could handle one of these challenges but typically failed to address them concurrently. In this paper, we try to tackle these two challenges simultaneously. To achieve this, we firstly decouple these challenges into two classic RL problems: data richness and exploration-exploitation trade-off. Then, we cast these two problems into the training data distribution optimization problem, namely to obtain desired training data within limited interactions, and address them concurrently via i) explicit modeling and control of the capacity and diversity of behavior policy and ii) more fine-grained and adaptive control of selective/sampling distribution of the behavior policy using a monotonic data distribution optimization. Finally, we integrate this process into Generalized Policy Iteration (GPI) and obtain a more general framework called Generalized Data Distribution Iteration (GDI). We use the GDI framework to introduce operator-based versions of well-known RL methods from DQN to Agent57. Theoretical guarantee of the superiority of GDI compared with GPI is concluded. We also demonstrate our state-of-the-art (SOTA) performance on Arcade Learning Environment (ALE), wherein our algorithm has achieved 9620.98% mean human normalized score (HNS), 1146.39% median HNS, and surpassed 22 human world records using only 200M training frames. Our performance is comparable to Agent57’s while we consume 500 times less data. We argue that there is still a long way to go before obtaining real superhuman agents in ALE.

Self-play is a common method for constructing solutions in Markov games that can yield optimal policies in collaborative settings. However, these policies often adopt highly-specialized conventions that make playing with a novel partner difficult. To address this, recent approaches rely on encoding symmetry and convention-awareness into policy training, but these require strong environmental assumptions and can complicate policy training. To overcome this, we propose moving the learning of conventions to the belief space. Specifically, we propose a belief learning paradigm that can maintain beliefs over rollouts of policies not seen at training time, and can thus decode and adapt to novel conventions at test time. We show how to leverage this belief model for both search and training of a best response over a pool of policies to greatly improve zero-shot coordination. We also show how our paradigm promotes explainability and interpretability of nuanced agent conventions.

The idea behind object-centric representation learning is that natural scenes can better be modeled as compositions of objects and their relations as opposed to distributed representations. This inductive bias can be injected into neural networks to potentially improve systematic generalization and performance of downstream tasks in scenes with multiple objects. In this paper, we train state-of-the-art unsupervised models on five common multi-object datasets and evaluate segmentation metrics and downstream object property prediction. In addition, we study generalization and robustness by investigating the settings where either a single object is out of distribution – e.g., having an unseen color, texture, or shape – or global properties of the scene are altered – e.g., by occlusions, cropping, or increasing the number of objects. From our experimental study, we find object-centric representations to be useful for downstream tasks and generally robust to most distribution shifts affecting objects. However, when the distribution shift affects the input in a less structured manner, robustness in terms of segmentation and downstream task performance may vary significantly across models and distribution shifts.

Graph convolutional networks (GCNs) have recently achieved great empirical success in learning graph-structured data. To address its scalability issue due to the recursive embedding of neighboring features, graph topology sampling has been proposed to reduce the memory and computational cost of training GCNs, and it has achieved comparable test performance to those without topology sampling in many empirical studies. To the best of our knowledge, this paper provides the first theoretical justification of graph topology sampling in training (up to) three-layer GCNs for semi-supervised node classification. We formally characterize some sufficient conditions on graph topology sampling such that GCN training leads to diminishing generalization error. Moreover, our method tackles the non-convex interaction of weights across layers, which is under-explored in the existing theoretical analyses of GCNs. This paper characterizes the impact of graph structures and topology sampling on the generalization performance and sample complexity explicitly, and the theoretical findings are also justified through numerical experiments.

Despite the ubiquitous use of stochastic optimization algorithms in machine learning, the precise impact of these algorithms and their dynamics on generalization performance in realistic non-convex settings is still poorly understood. While recent work has revealed connections between generalization and heavy-tailed behavior in stochastic optimization, they mainly relied on continuous-time approximations; and a rigorous treatment for the original discrete-time iterations is yet to be performed. To bridge this gap, we present novel bounds linking generalization to the lower tail exponent of the transition kernel associated with the optimizer around a local minimum, in both discrete- and continuous-time settings. To achieve this, we first prove a data- and algorithm-dependent generalization bound in terms of the celebrated Fernique-Talagrand functional applied to the trajectory of the optimizer. Then, we specialize this result by exploiting the Markovian structure of stochastic optimizers, and derive bounds in terms of their (data-dependent) transition kernels. We support our theory with empirical results from a variety of neural networks, showing correlations between generalization error and lower tail exponents.

We introduce a method for policy improvement that interpolates between the greedy approach of value-based reinforcement learning (RL) and the full planning approach typical of model-based RL. The new method builds on the concept of a geometric horizon model (GHM, also known as a \gamma-model), which models the discounted state-visitation distribution of a given policy. We show that we can evaluate any non-Markov policy that switches between a set of base Markov policies with fixed probability by a careful composition of the base policy GHMs, without any additional learning. We can then apply generalised policy improvement (GPI) to collections of such non-Markov policies to obtain a new Markov policy that will in general outperform its precursors. We provide a thorough theoretical analysis of this approach, develop applications to transfer and standard RL, and empirically demonstrate its effectiveness over standard GPI on a challenging deep RL continuous control task. We also provide an analysis of GHM training methods, proving a novel convergence result regarding previously proposed methods and showing how to train these models stably in deep RL settings.

Real-world data is high-dimensional: a book, image, or musical performance can easily contain hundreds of thousands of elements even after compression. However, the most commonly used autoregressive models, Transformers, are prohibitively expensive to scale to the number of inputs and layers needed to capture this long-range structure. We develop Perceiver AR, an autoregressive, modality-agnostic architecture which uses cross-attention to map long-range inputs to a small number of latents while also maintaining end-to-end causal masking. Perceiver AR can directly attend to over a hundred thousand tokens, enabling practical long-context density estimation without the need for hand-crafted sparsity patterns or memory mechanisms. When trained on images or music, Perceiver AR generates outputs with clear long-term coherence and structure. Our architecture also obtains state-of-the-art likelihood on long-sequence benchmarks, including 64x64 ImageNet images and PG-19 books.

Mixup is a data augmentation method that generates new data points by mixing a pair of input data. While mixup generally improves the prediction performance, it sometimes degrades the performance. In this paper, we first identify the main causes of this phenomenon by theoretically and empirically analyzing the mixup algorithm. To resolve this, we propose GenLabel, a simple yet effective relabeling algorithm designed for mixup. In particular, GenLabel helps the mixup algorithm correctly label mixup samples by learning the class-conditional data distribution using generative models. Via theoretical and empirical analysis, we show that mixup, when used together with GenLabel, can effectively resolve the aforementioned phenomenon, improving the accuracy of mixup-trained model.