ICML 2023 论文列表

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge. Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations. Recently proposed ML approaches outperform traditional baselines but are not transferable between proteins and sometimes generate unphysical atom placements with steric clashes and implausible torsion angles. This work addresses both issues to build a fast, transferable, and reliable generative backmapping tool for CG protein representations. We achieve generalization and reliability through a combined set of innovations: representation based on internal coordinates; an equivariant encoder/prior; a custom loss function that helps ensure local structure, global structure, and physical constraints; and expert curation of high-quality out-of-equilibrium protein data for training. Our results pave the way for out-of-the-box backmapping of coarse-grained simulations for arbitrary proteins.

Machine learning models are often personalized with categorical attributes that define groups. In this work, we show that personalization with *group attributes* can inadvertently reduce performance at a *group level* -- i.e., groups may receive unnecessarily inaccurate predictions by sharing their personal characteristics. We present formal conditions to ensure the *fair use* of group attributes in a prediction task, and describe how they can be checked by training one additional model. We characterize how fair use conditions be violated due to standard practices in model development, and study the prevalence of fair use violations in clinical prediction tasks. Our results show that personalization often fails to produce a tailored performance gain for every group who reports personal data, and underscore the need to evaluate fair use when personalizing models with characteristics that are protected, sensitive, self-reported, or costly to acquire.

Spiking Neural Networks (SNNs) have gained significant attention for their energy-efficient and fast-inference capabilities, but training SNNs from scratch can be challenging due to the discrete nature of spikes. One alternative method is to convert an Artificial Neural Network (ANN) into an SNN, known as ANN-SNN conversion. Currently, existing ANN-SNN conversion methods often involve redesigning the ANN with a new activation function, rather than utilizing the traditional ReLU, and converting it to an SNN. However, these methods do not take into account the potential performance loss between the regular ANN with ReLU and the tailored ANN. In this work, we propose a unified optimization framework for ANN-SNN conversion that considers both performance loss and conversion error. To achieve this, we introduce the SlipReLU activation function, which is a weighted sum of the threshold-ReLU and the step function. Theoretical analysis demonstrates that conversion error can be zero on a range of shift values $\delta \in [-0.5,0.5]$ rather than a fixed shift term 0.5. We evaluate our SlipReLU method on CIFAR datasets, which shows that SlipReLU outperforms current ANN-SNN conversion methods and supervised training methods in terms of accuracy and latency. To the best of our knowledge, this is the first ANN-SNN conversion method that enables SNN inference using only 1 time step. Code is available at https://github.com/HaiyanJiang/SNN_Conversion_unified.

Devoted to interpreting the explicit behaviors of machine learning models, explanation methods can identify implicit characteristics of models to improve trustworthiness. However, explanation methods are shown as vulnerable to adversarial perturbations, implying security concerns in high-stakes domains. In this paper, we investigate when robust explanations are necessary and what they cost. We prove that the robustness of explanations is determined by the robustness of the model to be explained. Therefore, we can have robust explanations for *free* for a robust model. To have robust explanations for a non-robust model, composing the original model with a kernel is proved as an effective way that returns strictly more robust explanations. Nevertheless, we argue that this also incurs a *robustness-faithfulness trade-off*, i.e., contrary to common expectations, an explanation method may also become less faithful when it becomes more robust. This argument holds for any model. We are the first to introduce this trade-off and theoretically prove its existence for SmoothGrad. Theoretical findings are verified by empirical evidence on six state-of-the-art explanation methods and four backbones.

Instrumental variable (IV) analysis is a powerful tool widely used to elucidate causal relationships. We study the problem of estimating the average partial causal effect (APCE) of a continuous treatment in an IV setting. Specifically, we develop new methods for estimating APCE based on a recent identification condition via an integral equation. We develop two families of methods, nonparametric and parametric - the former uses the Picard iteration to solve the integral equation; the latter parameterizes APCE using a linear basis function model. We analyze the statistical and computational properties of the proposed methods and illustrate them on synthetic and real data.

Systematic under-counting effects are observed in data collected across many disciplines, e.g., epidemiology and ecology. Under-counted tensor completion (UC-TC) is well-motivated for many data analytics tasks, e.g., inferring the case numbers of infectious diseases at unobserved locations from under-counted case numbers in neighboring regions. However, existing methods for similar problems often lack supports in theory, making it hard to understand the underlying principles and conditions beyond empirical successes. In this work, a low-rank Poisson tensor model with an expressive unknown nonlinear side information extractor is proposed for under-counted multi-aspect data. A joint low-rank tensor completion and neural network learning algorithm is designed to recover the model. Moreover, the UC-TC formulation is supported by theoretical analysis showing that the fully counted entries of the tensor and each entry's under-counting probability can be provably recovered from partial observations---under reasonable conditions. To our best knowledge, the result is the first to offer theoretical supports for under-counted multi-aspect data completion. Simulations and real-data experiments corroborate the theoretical claims.

In the stochastic multi-armed bandit problem, a randomized probability matching policy called Thompson sampling (TS) has shown excellent performance in various reward models. In addition to the empirical performance, TS has been shown to achieve asymptotic problem-dependent lower bounds in several models. However, its optimality has been mainly addressed under light-tailed or one-parameter models that belong to exponential families. In this paper, we consider the optimality of TS for the Pareto model that has a heavy tail and is parameterized by two unknown parameters. Specifically, we discuss the optimality of TS with probability matching priors that include the Jeffreys prior and the reference priors. We first prove that TS with certain probability matching priors can achieve the optimal regret bound. Then, we show the suboptimality of TS with other priors, including the Jeffreys and the reference priors. Nevertheless, we find that TS with the Jeffreys and reference priors can achieve the asymptotic lower bound if one uses a truncation procedure. These results suggest carefully choosing noninformative priors to avoid suboptimality and show the effectiveness of truncation procedures in TS-based policies.

Reconstructing natural images from fMRI recordings is a challenging task of great importance in neuroscience. The current architectures are bottlenecked because they fail to effectively capture the hierarchical processing of visual stimuli that takes place in the human brain. Motivated by that fact, we introduce a novel neural network architecture for the problem of neural decoding. Our architecture uses Hierarchical Variational Autoencoders (HVAEs) to learn meaningful representations of natural images and leverages their latent space hierarchy to learn voxel-to-image mappings. By mapping the early stages of the visual pathway to the first set of latent variables and the higher visual cortex areas to the deeper layers in the latent hierarchy, we are able to construct a latent variable neural decoding model that replicates the hierarchical visual information processing. Our model achieves better reconstructions compared to the state of the art and our ablation study indicates that the hierarchical structure of the latent space is responsible for that performance.

Message passing graph neural networks (GNNs) are a popular learning architectures for graph-structured data. However, one problem GNNs experience is oversquashing, where a GNN has difficulty sending information between distant nodes. Understanding and mitigating oversquashing has recently received significant attention from the research community. In this paper, we continue this line of work by analyzing oversquashing through the lens of the *effective resistance* between nodes in the input graph. Effective resistance intuitively captures the ``strength'' of connection between two nodes by paths in the graph, and has a rich literature spanning many areas of graph theory. We propose to use *total effective resistance* as a bound of the total amount of oversquashing in a graph and provide theoretical justification for its use. We further develop an algorithm to identify edges to be added to an input graph to minimize the total effective resistance, thereby alleviating oversquashing. We provide empirical evidence of the effectiveness of our total effective resistance based rewiring strategies for improving the performance of GNNs.

A fundamental problem in data management is to find the elements in an array that match a query. Recently, learned indexes are being extensively used to solve this problem, where they learn a model to predict the location of the items in the array. They are empirically shown to outperform non-learned methods (e.g., B-trees or binary search that answer queries in $O(\log n)$ time) by orders of magnitude. However, success of learned indexes has not been theoretically justified. Only existing attempt shows the same query time of $O(\log n)$, but with a constant factor improvement in space complexity over non-learned methods, under some assumptions on data distribution. In this paper, we significantly strengthen this result, showing that under mild assumptions on data distribution, and the same space complexity as non-learned methods, learned indexes can answer queries in $O(\log\log n)$ expected query time. We also show that allowing for slightly larger but still near-linear space overhead, a learned index can achieve $O(1)$ expected query time. Our results theoretically prove learned indexes are orders of magnitude faster than non-learned methods, theoretically grounding their empirical success.

Models trained on one set of domains often suffer performance drops on unseen domains, e.g., when wildlife monitoring models are deployed in new camera locations. In this work, we study principles for designing data augmentations for out-of-domain (OOD) generalization. In particular, we focus on real-world scenarios in which some domain-dependent features are robust, i.e., some features that vary across domains are predictive OOD. For example, in the wildlife monitoring application above, image backgrounds vary across camera locations but indicate habitat type, which helps predict the species of photographed animals. Motivated by theoretical analysis on a linear setting, we propose targeted augmentations, which selectively randomize spurious domain-dependent features while preserving robust ones. We prove that targeted augmentations improve OOD performance, allowing models to generalize better with fewer domains. In contrast, existing approaches such as generic augmentations, which fail to randomize domain-dependent features, and domain-invariant augmentations, which randomize all domain-dependent features, both perform poorly OOD. In experiments on three real-world datasets, we show that targeted augmentations set new states-of-the-art for OOD performance by 3.2-15.2%.

As predictive models seep into several real-world applications, it has become critical to ensure that individuals who are negatively impacted by the outcomes of these models are provided with a means for recourse. To this end, there has been a growing body of research on algorithmic recourse in recent years. While recourses can be extremely beneficial to affected individuals, their implementation at a large scale can lead to potential data distribution shifts and other unintended consequences. However, there is little to no research on understanding the impact of algorithmic recourse after implementation. In this work, we address the aforementioned gaps by making one of the first attempts at analyzing the delayed societal impact of algorithmic recourse. To this end, we theoretically and empirically analyze the recourses output by state-of-the-art algorithms. Our analysis demonstrates that large-scale implementation of recourses by end users may exacerbate social segregation. To address this problem, we propose novel algorithms which leverage implicit and explicit conditional generative models to not only minimize the chance of segregation but also provide realistic recourses. Extensive experimentation with real-world datasets demonstrates the efficacy of the proposed approaches.

Contrastive Learning has recently achieved state-of-the-art performance in a wide range of unimodal and multimodal tasks. Many contrastive learning approaches use mined hard negatives to make batches more informative during training but these approaches are inefficient as they increase epoch length proportional to the number of mined negatives and require frequent updates of nearest neighbor indices or mining from recent batches. In this work, we provide an alternative to hard negative mining, Global Contrastive Batch Sampling (GCBS), an efficient approximation to the batch assignment problem that upper bounds the gap between the global and training losses, $\mathcal{L}^{Global} - \mathcal{L}^{Train}$, in contrastive learning settings. Through experimentation we find GCBS improves state-of-the-art performance in sentence embedding and code-search tasks. Additionally, GCBS is easy to implement as it requires only a few additional lines of code, does not maintain external data structures such as nearest neighbor indices, is more computationally efficient than the most minimal hard negative mining approaches, and makes no changes to the model being trained. Code is available at https://github.com/vinayak1/GCBS.

While it has long been empirically observed that adversarial robustness may be at odds with standard accuracy and may have further disparate impacts on different classes, it remains an open question to what extent such observations hold and how the class imbalance plays a role within. In this paper, we attempt to understand this question of accuracy disparity by taking a closer look at linear classifiers under a Gaussian mixture model. We decompose the impact of adversarial robustness into two parts: an inherent effect that will degrade the standard accuracy on all classes due to the robustness constraint, and the other caused by the class imbalance ratio, which will increase the accuracy disparity compared to standard training. Furthermore, we also show that such effects extend beyond the Gaussian mixture model, by generalizing our data model to the general family of stable distributions. More specifically, we demonstrate that while the constraint of adversarial robustness consistently degrades the standard accuracy in the balanced class setting, the class imbalance ratio plays a fundamentally different role in accuracy disparity compared to the Gaussian case, due to the heavy tail of the stable distribution. We additionally perform experiments on both synthetic and real-world datasets to corroborate our theoretical findings. Our empirical results also suggest that the implications may extend to nonlinear models over real-world datasets. Our code is publicly available on GitHub at https://github.com/Accuracy-Disparity/AT-on-AD.

Mixture models are universal approximators of smooth densities but are difficult to utilize in complicated datasets due to restrictions on typically available modes and challenges with initialiations. We show that by continuously parameterizing a mixture of factor analyzers using a learned ordinary differential equation, we can improve the fit of mixture models over direct methods. Once trained, the mixture components can be extracted and the neural ODE can be discarded, leaving us with an effective, but low-resource model. We additionally explore the use of a training curriculum from an easy-to-model latent space extracted from a normalizing flow to the more complex input space and show that the smooth curriculum helps to stabilize and improve results with and without the continuous parameterization. Finally, we introduce a hierarchical version of the model to enable more flexible, robust classification and clustering, and show substantial improvements against traditional parameterizations of GMMs.

We study a new framework of learning mixture models via automatic clustering called PRESTO, wherein we optimize a joint objective function on the model parameters and the partitioning, with each model tailored to perform well on its specific cluster. In contrast to prior work, we do not assume any generative model for the data. We convert our training problem to a joint parameter estimation cum a subset selection problem, subject to a matroid span constraint. This allows us to reduce our problem into a constrained set function minimization problem, where the underlying objective is monotone and approximately submodular. We then propose a new joint discrete-continuous optimization algorithm that achieves a bounded approximation guarantee for our problem. We show that PRESTO outperforms several alternative methods. Finally, we study PRESTO in the context of resource-efficient deep learning, where we train smaller resource-constrained models on each partition and show that it outperforms existing data partitioning and model pruning/knowledge distillation approaches, which in contrast to PRESTO, require large initial (teacher) models.

We consider the problem of estimating the optimal transport map between two probability distributions, $P$ and $Q$ in $\mathbb{R}^d$, on the basis of i.i.d. samples. All existing statistical analyses of this problem require the assumption that the transport map is Lipschitz, a strong requirement that, in particular, excludes any examples where the transport map is discontinuous. As a first step towards developing estimation procedures for discontinuous maps, we consider the important special case where the data distribution $Q$ is a discrete measure supported on a finite number of points in $\mathbb{R}^d$. We study a computationally efficient estimator initially proposed by (Pooladian & Niles-Weed, 2021), based on entropic optimal transport, and show in the semi-discrete setting that it converges at the minimax-optimal rate $n^{-1/2}$, independent of dimension. Other standard map estimation techniques both lack finite-sample guarantees in this setting and provably suffer from the curse of dimensionality. We confirm these results in numerical experiments, and provide experiments for other settings, not covered by our theory, which indicate that the entropic estimator is a promising methodology for other discontinuous transport map estimation problems.

Randomized ensemble classifiers (RECs), where one classifier is randomly selected during inference, have emerged as an attractive alternative to traditional ensembling methods for realizing adversarially robust classifiers with limited compute requirements. However, recent works have shown that existing methods for constructing RECs are more vulnerable than initially claimed, casting major doubts on their efficacy and prompting fundamental questions such as: "When are RECs useful?", "What are their limits?", and "How do we train them?". In this work, we first demystify RECs as we derive fundamental results regarding their theoretical limits, necessary and sufficient conditions for them to be useful, and more. Leveraging this new understanding, we propose a new boosting algorithm (BARRE) for training robust RECs, and empirically demonstrate its effectiveness at defending against strong $\ell_\infty$ norm-bounded adversaries across various network architectures and datasets. Our code can be found at https://github.com/hsndbk4/BARRE.

We present a generic framework for creating differentially private versions of any hypothesis test in a black-box way. We analyze the resulting tests analytically and experimentally. Most crucially, we show good practical performance for small data sets, showing that at ε = 1 we only need 5-6 times as much data as in the fully public setting. We compare our work to the one existing framework of this type, as well as to several individually-designed private hypothesis tests. Our framework is higher power than other generic solutions and at least competitive with (and often better than) individually-designed tests.