ICML 2022 Papers

Machine learning methods on graphs have proven useful in many applications due to their ability to handle generally structured data. The framework of Gaussian Markov Random Fields (GMRFs) provides a principled way to define Gaussian models on graphs by utilizing their sparsity structure. We propose a flexible GMRF model for general graphs built on the multi-layer structure of Deep GMRFs, originally proposed for lattice graphs only. By designing a new type of layer we enable the model to scale to large graphs. The layer is constructed to allow for efficient training using variational inference and existing software frameworks for Graph Neural Networks. For a Gaussian likelihood, close to exact Bayesian inference is available for the latent field. This allows for making predictions with accompanying uncertainty estimates. The usefulness of the proposed model is verified by experiments on a number of synthetic and real world datasets, where it compares favorably to other both Bayesian and deep learning methods.

We consider the problem of computing bounds for causal inference problems with unobserved confounders, where identifiability does not hold. Existing non-parametric approaches for computing such bounds use linear programming (LP) formulations that quickly become intractable for existing solvers because the size of the LP grows exponentially in the number of edges in the underlying causal graph. We show that this LP can be significantly pruned by carefully considering the structure of the causal query, allowing us to compute bounds for significantly larger causal inference problems as compared to what is possible using existing techniques. This pruning procedure also allows us to compute the bounds in closed form for a special class of causal graphs and queries, which includes a well-studied family of problems where multiple confounded treatments influence an outcome. We also propose a very efficient greedy heuristic that produces very high quality bounds, and scales to problems that are several orders of magnitude larger than those for which the pruned LP can be solved.

Satisfying safety constraints almost surely (or with probability one) can be critical for the deployment of Reinforcement Learning (RL) in real-life applications. For example, plane landing and take-off should ideally occur with probability one. We address the problem by introducing Safety Augmented (Saute) Markov Decision Processes (MDPs), where the safety constraints are eliminated by augmenting them into the state-space and reshaping the objective. We show that Saute MDP satisfies the Bellman equation and moves us closer to solving Safe RL with constraints satisfied almost surely. We argue that Saute MDP allows viewing the Safe RL problem from a different perspective enabling new features. For instance, our approach has a plug-and-play nature, i.e., any RL algorithm can be "Sauteed”. Additionally, state augmentation allows for policy generalization across safety constraints. We finally show that Saute RL algorithms can outperform their state-of-the-art counterparts when constraint satisfaction is of high importance.

Saliency methods are a popular class of feature attribution explanation methods that aim to capture a model’s predictive reasoning by identifying "important" pixels in an input image. However, the development and adoption of these methods are hindered by the lack of access to ground-truth model reasoning, which prevents accurate evaluation. In this work, we design a synthetic benchmarking framework, SMERF, that allows us to perform ground-truth-based evaluation while controlling the complexity of the model’s reasoning. Experimentally, SMERF reveals significant limitations in existing saliency methods and, as a result, represents a useful tool for the development of new saliency methods.

We study the problem of reinforcement learning (RL) with low (policy) switching cost {—} a problem well-motivated by real-life RL applications in which deployments of new policies are costly and the number of policy updates must be low. In this paper, we propose a new algorithm based on stage-wise exploration and adaptive policy elimination that achieves a regret of $\widetilde{O}(\sqrt{H^4S^2AT})$ while requiring a switching cost of $O(HSA \log\log T)$. This is an exponential improvement over the best-known switching cost $O(H^2SA\log T)$ among existing methods with $\widetilde{O}(\mathrm{poly}(H,S,A)\sqrt{T})$ regret. In the above, $S,A$ denotes the number of states and actions in an $H$-horizon episodic Markov Decision Process model with unknown transitions, and $T$ is the number of steps. As a byproduct of our new techniques, we also derive a reward-free exploration algorithm with a switching cost of $O(HSA)$. Furthermore, we prove a pair of information-theoretical lower bounds which say that (1) Any no-regret algorithm must have a switching cost of $\Omega(HSA)$; (2) Any $\widetilde{O}(\sqrt{T})$ regret algorithm must incur a switching cost of $\Omega(HSA\log\log T)$. Both our algorithms are thus optimal in their switching costs.

Actor-critic (AC) algorithms have been widely used in decentralized multi-agent systems to learn the optimal joint control policy. However, existing decentralized AC algorithms either need to share agents’ sensitive information or lack communication-efficiency. In this work, we develop decentralized AC and natural AC (NAC) algorithms that avoid sharing agents’ local information and are sample and communication-efficient. In both algorithms, agents share only noisy rewards and use mini-batch local policy gradient updates to ensure high sample and communication efficiency. Particularly for decentralized NAC, we develop a decentralized Markovian SGD algorithm with an adaptive mini-batch size to efficiently compute the natural policy gradient. Under Markovian sampling and linear function approximation, we prove that the proposed decentralized AC and NAC algorithms achieve the state-of-the-art sample complexities $\mathcal{O}(\epsilon^{-2}\ln\epsilon^{-1})$ and $\mathcal{O}(\epsilon^{-3}\ln\epsilon^{-1})$, respectively, and achieve an improved communication complexity $\mathcal{O}(\epsilon^{-1}\ln\epsilon^{-1})$. Numerical experiments demonstrate that the proposed algorithms achieve lower sample and communication complexities than the existing decentralized AC algorithms.

One of the goals of learning algorithms is to complement and reduce the burden on human decision makers. The expert deferral setting wherein an algorithm can either predict on its own or defer the decision to a downstream expert helps accomplish this goal. A fundamental aspect of this setting is the need to learn complementary predictors that improve on the human’s weaknesses rather than learning predictors optimized for average error. In this work, we provide the first theoretical analysis of the benefit of learning complementary predictors in expert deferral. To enable efficiently learning such predictors, we consider a family of consistent surrogate loss functions for expert deferral and analyze their theoretical properties. Finally, we design active learning schemes that require minimal amount of data of human expert predictions in order to learn accurate deferral systems.

We study decision making problems in which an agent sequentially interacts with a stochastic environment defined by means of a tree structure. The agent repeatedly faces the environment over time, and, after each round, it perceives a utility and a cost, which are both stochastic. The goal of the agent is to learn an optimal strategy in an online fashion, while, at the same time, keeping costs below a given safety threshold. Our model naturally fits many real-world scenarios, such as, e.g., opponent exploitation in games and web link selection. We study the hard-threshold problem of achieving sublinear regret while guaranteeing that the threshold constraint is satisfied at every iteration with high probability. First, we show that, in general, any algorithm with such a guarantee incurs in a linear regret. This motivates the introduction of a relaxed problem, namely the soft-threshold problem, in which we only require that the cumulative violation of the threshold constraint grows sublinearly, and, thus, we can provide an algorithm with sublinear regret. Next, we show how, in the hard-threshold problem, a sublinear regret algorithm can be designed under the additional assumption that there exists a known strategy strictly satisfying the threshold constraint. We also show that our regret bounds are tight. Finally, we cast the opponent exploitation problem to our model, and we experimentally evaluate our algorithms on a standard testbed of games.

High-quality data plays a central role in ensuring the accuracy of policy evaluation. This paper initiates the study of efficient and safe data collection for bandit policy evaluation. We formulate the problem and investigate its several representative variants. For each variant, we analyze its statistical properties, derive the corresponding exploration policy, and design an efficient algorithm for computing it. Both theoretical analysis and experiments support the usefulness of the proposed methods.

One noted issue of vector-quantized variational autoencoder (VQ-VAE) is that the learned discrete representation uses only a fraction of the full capacity of the codebook, also known as codebook collapse. We hypothesize that the training scheme of VQ-VAE, which involves some carefully designed heuristics, underlies this issue. In this paper, we propose a new training scheme that extends the standard VAE via novel stochastic dequantization and quantization, called stochastically quantized variational autoencoder (SQ-VAE). In SQ-VAE, we observe a trend that the quantization is stochastic at the initial stage of the training but gradually converges toward a deterministic quantization, which we call self-annealing. Our experiments show that SQ-VAE improves codebook utilization without using common heuristics. Furthermore, we empirically show that SQ-VAE is superior to VAE and VQ-VAE in vision- and speech-related tasks.

We approach the graph generation problem from a spectral perspective by first generating the dominant parts of the graph Laplacian spectrum and then building a graph matching these eigenvalues and eigenvectors. Spectral conditioning allows for direct modeling of the global and local graph structure and helps to overcome the expressivity and mode collapse issues of one-shot graph generators. Our novel GAN, called SPECTRE, enables the one-shot generation of much larger graphs than previously possible with one-shot models. SPECTRE outperforms state-of-the-art deep autoregressive generators in terms of modeling fidelity, while also avoiding expensive sequential generation and dependence on node ordering. A case in point, in sizable synthetic and real-world graphs SPECTRE achieves a 4-to-170 fold improvement over the best competitor that does not overfit and is 23-to-30 times faster than autoregressive generators.

The recent focus on the efficiency of deep neural networks (DNNs) has led to significant work on model compression approaches, of which weight pruning is one of the most popular. At the same time, there is rapidly-growing computational support for efficiently executing the unstructured-sparse models obtained via pruning. Yet, most existing pruning methods minimize just the number of remaining weights, i.e. the size of the model, rather than optimizing for inference time. We address this gap by introducing SPDY, a new compression method which automatically determines layer-wise sparsity targets achieving a desired inference speedup on a given system, while minimizing accuracy loss. SPDY is the composition of two new techniques. The first is an efficient and general dynamic programming algorithm for solving constrained layer-wise compression problems, given a set of layer-wise error scores. The second technique is a local search procedure for automatically determining such scores in an accurate and robust manner. Experiments across popular vision and language models show that SPDY guarantees speedups while recovering higher accuracy relative to existing strategies, both for one-shot and gradual pruning scenarios, and is compatible with most existing pruning approaches. We also extend our approach to the recently-proposed task of pruning with very little data, where we achieve the best known accuracy recovery when pruning to the GPU-supported 2:4 sparsity pattern.

Group equivariance (e.g. SE(3) equivariance) is a critical physical symmetry in science, from classical and quantum physics to computational biology. It enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this symmetry into deep neural networks, which has been shown to improve the generalization performance and data efficiency for downstream tasks. Constructing an equivariant neural network generally brings high computational costs to ensure expressiveness. Therefore, how to better trade-off the expressiveness and computational efficiency plays a core role in the design of the equivariant deep learning models. In this paper, we propose a framework to construct SE(3) equivariant graph neural networks that can approximate the geometric quantities efficiently. Inspired by differential geometry and physics, we introduce equivariant local complete frames to graph neural networks, such that tensor information at given orders can be projected onto the frames. The local frame is constructed to form an orthonormal basis that avoids direction degeneration and ensure completeness. Since the frames are built only by cross product operations, our method is computationally efficient. We evaluate our method on two tasks: Newton mechanics modeling and equilibrium molecule conformation generation. Extensive experimental results demonstrate that our model achieves the best or competitive performance in two types of datasets.

In order to deploy deep models in a computationally efficient manner, model quantization approaches have been frequently used. In addition, as new hardware that supports various-bit arithmetic operations, recent research on mixed precision quantization (MPQ) begins to fully leverage the capacity of representation by searching various bitwidths for different layers and modules in a network. However, previous studies mainly search the MPQ strategy in a costly scheme using reinforcement learning, neural architecture search, etc., or simply utilize partial prior knowledge for bitwidth distribution, which might be biased and sub-optimal. In this work, we present a novel Stochastic Differentiable Quantization (SDQ) method that can automatically learn the MPQ strategy in a more flexible and globally-optimized space with a smoother gradient approximation. Particularly, Differentiable Bitwidth Parameters (DBPs) are employed as the probability factors in stochastic quantization between adjacent bitwidth. After the optimal MPQ strategy is acquired, we further train our network with the entropy-aware bin regularization and knowledge distillation. We extensively evaluate our method on different networks, hardwares (GPUs and FPGA), and datasets. SDQ outperforms all other state-of-the-art mixed or single precision quantization with less bitwidth, and are even better than the original full-precision counterparts across various ResNet and MobileNet families, demonstrating the effectiveness and superiority of our method. Code will be publicly available.

A few-shot generative model should be able to generate data from a novel distribution by only observing a limited set of examples. In few-shot learning the model is trained on data from many sets from distributions sharing some underlying properties such as sets of characters from different alphabets or objects from different categories. We extend current latent variable models for sets to a fully hierarchical approach with an attention-based point to set-level aggregation and call our method SCHA-VAE for Set-Context-Hierarchical-Aggregation Variational Autoencoder. We explore likelihood-based model comparison, iterative data sampling, and adaptation-free out-of-distribution generalization. Our results show that the hierarchical formulation better captures the intrinsic variability within the sets in the small data regime. This work generalizes deep latent variable approaches to few-shot learning, taking a step toward large-scale few-shot generation with a formulation that readily works with current state-of-the-art deep generative models.

We consider the infinitely many-armed bandit problem with rotting rewards, where the mean reward of an arm decreases at each pull of the arm according to an arbitrary trend with maximum rotting rate $\varrho=o(1)$. We show that this learning problem has an $\Omega(\max\{\varrho^{1/3}T, \sqrt{T}\})$ worst-case regret lower bound where $T$ is the time horizon. We show that a matching upper bound $\tilde{O}(\max\{\varrho^{1/3}T, \sqrt{T}\})$, up to a poly-logarithmic factor, can be achieved by an algorithm that uses a UCB index for each arm and a threshold value to decide whether to continue pulling an arm or remove the arm from further consideration, when the algorithm knows the value of the maximum rotting rate $\varrho$. We also show that an $\tilde{O}(\max\{\varrho^{1/3}T, T^{3/4}\})$ regret upper bound can be achieved by an algorithm that does not know the value of $\varrho$, by using an adaptive UCB index along with an adaptive threshold value.

In recent years, multiplex network embedding has received great attention from researchers. However, existing multiplex network embedding methods neglect structural role information, which can be used to determine the structural similarity between nodes. To overcome this shortcoming, this work proposes a simple, effective, role-based embedding method for multiplex networks, called RMNE. The RMNE uses the structural role information of nodes to preserve the structural similarity between nodes in the entire multiplex network. Specifically, a role-modified random walk is designed to generate node sequences of each node, which can capture both the within-layer neighbors, structural role members, and cross-layer structural role members of a node. Additionally, the variant of RMNE extends the existing collaborative embedding method by unifying the structural role information into our method to obtain the role-based node representations. Finally, the proposed methods were evaluated on the network reconstruction, node classification, link prediction, and multi-class edge classification tasks. The experimental results on eight public, real-world multiplex networks demonstrate that the proposed methods outperform state-of-the-art baseline methods.

The optimization of multi-objective submodular systems appears in a wide variety of applications. However, there are currently very few techniques which are able to provide a robust allocation to such systems. In this work, we propose to design and analyse novel algorithms for the robust allocation of submodular systems through lens of quantile maximization. We start by observing that identifying an exact solution for this problem is computationally intractable. To tackle this issue, we propose a proxy for the quantile function using a softmax formulation, and show that this proxy is well suited to submodular optimization. Based on this relaxation, we propose a novel and simple algorithm called SOFTSAT. Theoretical properties are provided for this algorithm as well as novel approximation guarantees. Finally, we provide numerical experiments showing the efficiency of our algorithm with regards to state-of-the-art methods in a test bed of real-world applications, and show that SOFTSAT is particularly robust and well-suited to online scenarios.

The trade-off between robustness and accuracy has been widely studied in the adversarial literature. Although still controversial, the prevailing view is that this trade-off is inherent, either empirically or theoretically. Thus, we dig for the origin of this trade-off in adversarial training and find that it may stem from the improperly defined robust error, which imposes an inductive bias of local invariance — an overcorrection towards smoothness. Given this, we advocate employing local equivariance to describe the ideal behavior of a robust model, leading to a self-consistent robust error named SCORE. By definition, SCORE facilitates the reconciliation between robustness and accuracy, while still handling the worst-case uncertainty via robust optimization. By simply substituting KL divergence with variants of distance metrics, SCORE can be efficiently minimized. Empirically, our models achieve top-rank performance on RobustBench under AutoAttack. Besides, SCORE provides instructive insights for explaining the overfitting phenomenon and semantic input gradients observed on robust models.