ICML 2023 Papers

Uncertainty estimation is a key factor that makes deep learning reliable in practical applications. Recently proposed evidential neural networks explicitly account for different uncertainties by treating the network's outputs as evidence to parameterize the Dirichlet distribution, and achieve impressive performance in uncertainty estimation. However, for high data uncertainty samples but annotated with the one-hot label, the evidence-learning process for those mislabeled classes is over-penalized and remains hindered. To address this problem, we propose a novel method, Fisher Information-based Evidential Deep Learning ($\mathcal{I}$-EDL). In particular, we introduce Fisher Information Matrix (FIM) to measure the informativeness of evidence carried by each sample, according to which we can dynamically reweight the objective loss terms to make the network more focus on the representation learning of uncertain classes. The generalization ability of our network is further improved by optimizing the PAC-Bayesian bound. As demonstrated empirically, our proposed method consistently outperforms traditional EDL-related algorithms in multiple uncertainty estimation tasks, especially in the more challenging few-shot classification settings.

Recent work on neural algorithmic reasoning has investigated the reasoning capabilities of neural networks, effectively demonstrating they can learn to execute classical algorithms on unseen data coming from the train distribution. However, the performance of existing neural reasoners significantly degrades on out-of-distribution (OOD) test data, where inputs have larger sizes. In this work, we make an important observation: there are many different inputs for which an algorithm will perform certain intermediate computations identically. This insight allows us to develop data augmentation procedures that, given an algorithm's intermediate trajectory, produce inputs for which the target algorithm would have exactly the same next trajectory step. We ensure invariance in the next-step prediction across such inputs, by employing a self-supervised objective derived by our observation, formalised in a causal graph. We prove that the resulting method, which we call Hint-ReLIC, improves the OOD generalisation capabilities of the reasoner. We evaluate our method on the CLRS algorithmic reasoning benchmark, where we show up to 3x improvements on the OOD test data.

We study the problem of approximating stationary points of Lipschitz and smooth functions under $(\varepsilon,\delta)$-differential privacy (DP) in both the finite-sum and stochastic settings. A point $\widehat{w}$ is called an $\alpha$-stationary point of a function $F:\mathbb{R}^d\rightarrow\mathbb{R}$ if $\|\nabla F(\widehat{w})\|\leq \alpha$. We give a new construction that improves over the existing rates in the stochastic optimization setting, where the goal is to find approximate stationary points of the population risk given $n$ samples. Our construction finds a $\tilde{O}\big(\frac{1}{n^{1/3}} + \big[\frac{\sqrt{d}}{n\varepsilon}\big]^{1/2}\big)$-stationary point of the population risk in time linear in $n$. We also provide an efficient algorithm that finds an $\tilde{O}\big(\big[\frac{\sqrt{d}}{n\varepsilon}\big]^{2/3}\big)$-stationary point in the finite-sum setting. This improves on the previous best rate of $\tilde{O}\big(\big[\frac{\sqrt{d}}{n\varepsilon}\big]^{1/2}\big)$. Furthermore, under the additional assumption of convexity, we completely characterize the sample complexity of finding stationary points of the population risk (up to polylog factors) and show that the optimal rate on population stationarity is $\tilde \Theta\big(\frac{1}{\sqrt{n}}+\frac{\sqrt{d}}{n\varepsilon}\big)$. Finally, we show that our methods can be used to provide dimension-independent rates of $O\big(\frac{1}{\sqrt{n}}+\min\big(\big[\frac{\sqrt{rank}}{n\varepsilon}\big]^{2/3},\frac{1}{(n\varepsilon)^{2/5}}\big)\big)$ on population stationarity for Generalized Linear Models (GLM), where $rank$ is the rank of the design matrix, which improves upon the previous best known rate.

There exist complex patterns behind the decision-making processes of different individuals across different environments. For instance, in a social recommender system, various user behaviors are driven by highly entangled latent factors from two environments, i.e., consuming environment where users consume items and social environment where users connect with each other. Uncovering the disentanglement of these latent factors for users can benefit in enhanced explainability and controllability for recommendation. However, in literature there has been no work on social recommendation capable of disentangling user representations across consuming and social environments. To solve this problem, we study co-disentangled representation learning across different environments via proposing the curriculum co-disentangled representation learning (CurCoDis) model to disentangle the hidden factors for users across both consuming and social environments. To co-disentangle joint representations for user-item consumption and user-user social graph simultaneously, we partition the social graph into equal-size sub-graphs with minimum number of edges being cut, and design a curriculum weighing strategy for subgraph training through measuring the complexity of subgraphs via Descartes' rule of signs. We further develop the prototype-routing optimization mechanism, which achieves co-disentanglement of user representations across consuming and social environments. Extensive experiments for social recommendation demonstrate that our proposed CurCoDis model can significantly outperform state-of-the-art methods on several real-world datasets.

Joint representation learning over multi-sourced knowledge graphs (KGs) yields transferable and expressive embeddings that improve downstream tasks. Entity alignment (EA) is a critical step in this process. Despite recent considerable research progress in embedding-based EA, how it works remains to be explored. In this paper, we provide a similarity flooding perspective to explain existing translation-based and aggregation-based EA models. We prove that the embedding learning process of these models actually seeks a fixpoint of pairwise similarities between entities. We also provide experimental evidence to support our theoretical analysis. We propose two simple but effective methods inspired by the fixpoint computation in similarity flooding, and demonstrate their effectiveness on benchmark datasets. Our work bridges the gap between recent embedding-based models and the conventional similarity flooding algorithm. It would improve our understanding of and increase our faith in embedding-based EA.

The discovery of therapeutics to treat genetically-driven pathologies relies on identifying genes involved in the underlying disease mechanism. Existing approaches search over the billions of potential interventions to maximize the expected influence on the target phenotype. However, to reduce the risk of failure in future stages of trials, practical experiment design aims to find a set of interventions that maximally change a target phenotype via diverse mechanisms. We propose DiscoBAX - a sample-efficient method for maximizing the rate of significant discoveries per experiment while simultaneously probing for a wide range of diverse mechanisms during a genomic experiment campaign. We provide theoretical guarantees of optimality under standard assumptions, and conduct a comprehensive experimental evaluation covering both synthetic as well as real-world experimental design tasks. DiscoBAX outperforms existing state-of-the-art methods for experimental design, selecting effective and diverse perturbations in biological systems.

We study nonparametric density estimation in non-stationary drift settings. Given a sequence of independent samples taken from a distribution that gradually changes in time, the goal is to compute the best estimate for the current distribution. We prove tight minimax risk bounds for both discrete and continuous smooth densities, where the minimum is over all possible estimates and the maximum is over all possible distributions that satisfy the drift constraints. Our technique handles a broad class of drift models and generalizes previous results on agnostic learning under drift.

The primary goal in recommendation is to suggest relevant content to users, but optimizing for accuracy often results in recommendations that lack diversity. To remedy this, conventional approaches such as re-ranking improve diversity by *presenting* more diverse items. Here we argue that to promote inherent and prolonged diversity, the system must encourage its *creation*. Towards this, we harness the performative nature of recommendation, and show how learning can incentivize strategic content creators to create diverse content. Our approach relies on a novel form of regularization that anticipates strategic changes to content, and penalizes for content homogeneity. We provide analytic and empirical results that demonstrate when and how diversity can be incentivized, and experimentally demonstrate the utility of our approach on synthetic and semi-synthetic data.

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains unresolved. Current methods construct graphs by establishing edges only between nearby nodes, thereby failing to faithfully capture infinite repeating patterns and distant interatomic interactions. In this work, we propose several innovations to overcome these limitations. First, we propose to model physics-principled interatomic potentials directly instead of only using distances as in many existing methods. These potentials include the Coulomb potential, London dispersion potential, and Pauli repulsion potential. Second, we model the complete set of potentials among all atoms, instead of only between nearby atoms as in existing methods. This is enabled by our approximations of infinite potential summations with provable error bounds. We further develop efficient algorithms to compute the approximations. Finally, we propose to incorporate our computations of complete interatomic potentials into message passing neural networks for representation learning. We perform experiments on the JARVIS and Materials Project benchmarks for evaluation. Results show that the use of interatomic potentials and complete interatomic potentials leads to consistent performance improvements with reasonable computational costs. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Methods based on ordinary differential equations (ODEs) are widely used to build generative models of time-series. In addition to high computational overhead due to explicitly computing hidden states recurrence, existing ODE-based models fall short in learning sequence data with sharp transitions - common in many real-world systems - due to numerical challenges during optimization. In this work, we propose LS4, a generative model for sequences with latent variables evolving according to a state space ODE to increase modeling capacity. Inspired by recent deep state space models (S4), we achieve speedups by leveraging a convolutional representation of LS4 which bypasses the explicit evaluation of hidden states. We show that LS4 significantly outperforms previous continuous-time generative models in terms of marginal distribution, classification, and prediction scores on real-world datasets in the Monash Forecasting Repository, and is capable of modeling highly stochastic data with sharp temporal transitions. LS4 sets state-of-the-art for continuous-time latent generative models, with significant improvement of mean squared error and tighter variational lower bounds on irregularly-sampled datasets, while also being x100 faster than other baselines on long sequences.

We propose to approach active learning (AL) from a novel perspective of discovering and then ranking potential support vectors by leveraging the key properties of the dual space of a sparse kernel max-margin predictor. We theoretically analyze the change of a hinge loss in the dual form and provide both the upper and lower bounds that are deeply connected to the key geometric properties induced by the dual space, which then help us identify various types of important data samples for AL. These bounds inform the design of a novel sampling strategy that leverages class-wise evidence as a key vehicle, formed through an affine combination of dual variables and kernel evaluation. We construct two distinct types of sampling functions, including discovery and ranking. The former focuses on samples with low total evidence from all classes, which signifies their potential to support exploration; the latter exploits the current decision boundary to identify the most conflicting regions for sampling, aiming to further refine the decision boundary. These two functions, which are complementary to each other, are automatically arranged into a two-phase active sampling process that starts with the discovery and then transitions to the ranking of data points to most effectively balance exploration and exploitation. Experiments on various real-world data demonstrate the state-of-the-art AL performance achieved by our model.

Aiming at promoting the safe real-world deployment of Reinforcement Learning (RL), research on safe RL has made significant progress in recent years. However, most existing works in the literature still focus on the online setting where risky violations of the safety budget are likely to be incurred during training. Besides, in many realworld applications, the learned policy is required to respond to dynamically determined safety budgets (i.e., constraint threshold) in real time. In this paper, we target at the above real-time budget constraint problem under the offline setting, and propose Trajectory-based REal-time Budget Inference (TREBI) as a novel solution that approaches this problem from the perspective of trajectory distribution. Theoretically, we prove an error bound of the estimation on the episodic reward and cost under the offline setting and thus provide a performance guarantee for TREBI. Empirical results on a wide range of simulation tasks and a real-world large-scale advertising application demonstrate the capability of TREBI in solving real-time budget constraint problems under offline settings.

Zero-order (ZO) optimization is a powerful tool for dealing with realistic constraints. On the other hand, the gradient-tracking (GT) technique proved to be an efficient method for distributed optimization aiming to achieve consensus. However, it is a first-order (FO) method that requires knowledge of the gradient, which is not always possible in practice. In this work, we introduce a zero-order distributed optimization method based on a one-point estimate of the gradient tracking technique. We prove that this new technique converges with a single noisy function query at a time in the non-convex setting. We then establish a convergence rate of $O(\frac{1}{\sqrt[3]{K}})$ after a number of iterations K, which competes with that of $O(\frac{1}{\sqrt[4]{K}})$ of its centralized counterparts. Finally, a numerical example validates our theoretical results.

We study the robust interpolation problem of arbitrary data distributions supported on a bounded space and propose a two-fold law of robustness. Robust interpolation refers to the problem of interpolating $n$ noisy training data points in $R^d$ by a Lipschitz function. Although this problem has been well understood when the samples are drawn from an isoperimetry distribution, much remains unknown concerning its performance under generic or even the worst-case distributions. We prove a Lipschitzness lower bound $\Omega(\sqrt{n/p})$ of the interpolating neural network with $p$ parameters on arbitrary data distributions. With this result, we validate the law of robustness conjecture in prior work by Bubeck, Li and Nagaraj on two-layer neural networks with polynomial weights. We then extend our result to arbitrary interpolating approximators and prove a Lipschitzness lower bound $\Omega(n^{1/d})$ for robust interpolation. Our results demonstrate a two-fold law of robustness: a) we show the potential benefit of overparametrization for smooth data interpolation when $n=poly(d)$, and b) we disprove the potential existence of an $O(1)$-Lipschitz robust interpolating function when $n=\exp(\omega(d))$.

Likelihood-free inference (LFI) is a set of techniques for inference in implicit statistical models. A longstanding question in LFI has been how to design or learn good summary statistics of data, but this might now seem unnecessary due to the advent of recent end-to-end (i.e. neural network-based) LFI methods. In this work, we rethink this question with a new method for learning summary statistics. We show that learning sufficient statistics may be easier than direct posterior inference, as the former problem can be reduced to a set of low-dimensional, easy-to-solve learning problems. This suggests us to explicitly decouple summary statistics learning from posterior inference in LFI. Experiments on diverse inference tasks with different data types validate our hypothesis.

Modern deep neural networks have achieved impressive performance on tasks from image classification to natural language processing. Surprisingly, these complex systems with massive amounts of parameters exhibit the same structural properties in their last-layer features and classifiers across canonical datasets when training until convergence. In particular, it has been observed that the last-layer features collapse to their class-means, and those class-means are the vertices of a simplex Equiangular Tight Frame (ETF). This phenomenon is known as Neural Collapse (NC). Recent papers have theoretically shown that NC emerges in the global minimizers of training problems with the simplified ``unconstrained feature model''. In this context, we take a step further and prove the NC occurrences in deep linear networks for the popular mean squared error (MSE) and cross entropy (CE) losses, showing that global solutions exhibit NC properties across the linear layers. Furthermore, we extend our study to imbalanced data for MSE loss and present the first geometric analysis of NC under bias-free setting. Our results demonstrate the convergence of the last-layer features and classifiers to a geometry consisting of orthogonal vectors, whose lengths depend on the amount of data in their corresponding classes. Finally, we empirically validate our theoretical analyses on synthetic and practical network architectures with both balanced and imbalanced scenarios.

Bayesian persuasion studies how an informed sender should influence beliefs of rational receivers that take decisions through Bayesian updating of a common prior. We focus on the online Bayesian persuasion framework, in which the sender repeatedly faces one or more receivers with unknown and adversarially selected types. First, we show how to obtain a tight $\tilde O(T^{1/2})$ regret bound in the case in which the sender faces a single receiver and has bandit feedback, improving over the best previously known bound of $\tilde O(T^{4/5})$. Then, we provide the first no-regret guarantees for the multi-receiver setting under bandit feedback. Finally, we show how to design no-regret algorithms with polynomial per-iteration running time by exploiting type reporting, thereby circumventing known complexity results on online Bayesian persuasion. We provide efficient algorithms guaranteeing a $O(T^{1/2})$ regret upper bound both in the single- and multi-receiver scenario when type reporting is allowed.

We study a $K$-armed bandit with delayed feedback and intermediate observations. We consider a model, where intermediate observations have a form of a finite state, which is observed immediately after taking an action, whereas the loss is observed after an adversarially chosen delay. We show that the regime of the mapping of states to losses determines the complexity of the problem, irrespective of whether the mapping of actions to states is stochastic or adversarial. If the mapping of states to losses is adversarial, then the regret rate is of order $\sqrt{(K+d)T}$ (within log factors), where $T$ is the time horizon and $d$ is a fixed delay. This matches the regret rate of a $K$-armed bandit with delayed feedback and without intermediate observations, implying that intermediate observations are not helpful. However, if the mapping of states to losses is stochastic, we show that the regret grows at a rate of $\sqrt{\big(K+\min\\{|\mathcal{S}|,d\\}\big)T}$ (within log factors), implying that if the number $|\mathcal{S}|$ of states is smaller than the delay, then intermediate observations help. We also provide refined high-probability regret upper bounds for non-uniform delays, together with experimental validation of our algorithms.

Robot design aims at learning to create robots that can be easily controlled and perform tasks efficiently. Previous works on robot design have proven its ability to generate robots for various tasks. However, these works searched the robots directly from the vast design space and ignored common structures, resulting in abnormal robots and poor performance. To tackle this problem, we propose a Symmetry-Aware Robot Design (SARD) framework that exploits the structure of the design space by incorporating symmetry searching into the robot design process. Specifically, we represent symmetries with the subgroups of the dihedral group and search for the optimal symmetry in structured subgroups. Then robots are designed under the searched symmetry. In this way, SARD can design efficient symmetric robots while covering the original design space, which is theoretically analyzed. We further empirically evaluate SARD on various tasks, and the results show its superior efficiency and generalizability.