Binghui Xie

Yongqiang Chen, Kaiwen Zhou, Yatao Bian et al.

Recently, there has been a growing surge of interest in enabling machine learning systems to generalize well to Out-of-Distribution (OOD) data. Most efforts are devoted to advancing optimization objectives that regularize models to capture the underlying invariance; however, there often are compromises in the optimization process of these OOD objectives: i) Many OOD objectives have to be relaxed as penalty terms of Empirical Risk Minimization (ERM) for the ease of optimization, while the relaxed forms can weaken the robustness of the original objective; ii) The penalty terms also require careful tuning of the penalty weights due to the intrinsic conflicts between ERM and OOD objectives. Consequently, these compromises could easily lead to suboptimal performance of either the ERM or OOD objective. To address these issues, we introduce a multi-objective optimization (MOO) perspective to understand the OOD optimization process, and propose a new optimization scheme called PAreto Invariant Risk Minimization (PAIR). PAIR improves the robustness of OOD objectives by cooperatively optimizing with other OOD objectives, thereby bridging the gaps caused by the relaxations. Then PAIR approaches a Pareto optimal solution that trades off the ERM and OOD objectives properly. Extensive experiments on challenging benchmarks, WILDS, show that PAIR alleviates the compromises and yields top OOD performances.

Ruize Gao, Jiongxiao Wang, Kaiwen Zhou et al.

The AutoAttack (AA) has been the most reliable method to evaluate adversarial robustness when considerable computational resources are available. However, the high computational cost (e.g., 100 times more than that of the project gradient descent attack) makes AA infeasible for practitioners with limited computational resources, and also hinders applications of AA in the adversarial training (AT). In this paper, we propose a novel method, minimum-margin (MM) attack, to fast and reliably evaluate adversarial robustness. Compared with AA, our method achieves comparable performance but only costs 3% of the computational time in extensive experiments. The reliability of our method lies in that we evaluate the quality of adversarial examples using the margin between two targets that can precisely identify the most adversarial example. The computational efficiency of our method lies in an effective Sequential TArget Ranking Selection (STARS) method, ensuring that the cost of the MM attack is independent of the number of classes. The MM attack opens a new way for evaluating adversarial robustness and provides a feasible and reliable way to generate high-quality adversarial examples in AT.

Yongqiang Chen, Yatao Bian, Kaiwen Zhou et al.

Invariant graph representation learning aims to learn the invariance among data from different environments for out-of-distribution generalization on graphs. As the graph environment partitions are usually expensive to obtain, augmenting the environment information has become the de facto approach. However, the usefulness of the augmented environment information has never been verified. In this work, we find that it is fundamentally impossible to learn invariant graph representations via environment augmentation without additional assumptions. Therefore, we develop a set of minimal assumptions, including variation sufficiency and variation consistency, for feasible invariant graph learning. We then propose a new framework Graph invAriant Learning Assistant (GALA). GALA incorporates an assistant model that needs to be sensitive to graph environment changes or distribution shifts. The correctness of the proxy predictions by the assistant model hence can differentiate the variations in spurious subgraphs. We show that extracting the maximally invariant subgraph to the proxy predictions provably identifies the underlying invariant subgraph for successful OOD generalization under the established minimal assumptions. Extensive experiments on datasets including DrugOOD with various graph distribution shifts confirm the effectiveness of GALA.

Yongqiang Chen, Binghui Xie, Kaiwen Zhou et al.

In-context learning (ICL) refers to the ability of a model to condition on a few in-context demonstrations (input-output examples of the underlying task) to generate the answer for a new query input, without updating parameters. Despite the impressive ICL ability of LLMs, it has also been found that ICL in LLMs is sensitive to input demonstrations and limited to short context lengths. To understand the limitations and principles for successful ICL, we conduct an investigation with ICL linear regression of transformers. We characterize several Out-of-Distribution (OOD) cases for ICL inspired by realistic LLM ICL failures and compare transformers with DeepSet, a simple yet powerful architecture for ICL. Surprisingly, DeepSet outperforms transformers across a variety of distribution shifts, implying that preserving permutation invariance symmetry to input demonstrations is crucial for OOD ICL. The phenomenon specifies a fundamental requirement by ICL, which we termed as ICL invariance. Nevertheless, the positional encodings in LLMs will break ICL invariance. To this end, we further evaluate transformers with identical positional encodings and find preserving ICL invariance in transformers achieves state-of-the-art performance across various ICL distribution shifts

Binghui Xie, Chenhan Jin, Kaiwen Zhou et al.

Stochastic variance reduced methods have shown strong performance in solving finite-sum problems. However, these methods usually require the users to manually tune the step-size, which is time-consuming or even infeasible for some large-scale optimization tasks. To overcome the problem, we propose and analyze several novel adaptive variants of the popular SAGA algorithm. Eventually, we design a variant of Barzilai-Borwein step-size which is tailored for the incremental gradient method to ensure memory efficiency and fast convergence. We establish its convergence guarantees under general settings that allow non-Euclidean norms in the definition of smoothness and the composite objectives, which cover a broad range of applications in machine learning. We improve the analysis of SAGA to support non-Euclidean norms, which fills the void of existing work. Numerical experiments on standard datasets demonstrate a competitive performance of the proposed algorithm compared with existing variance-reduced methods and their adaptive variants.

Binghui Xie, Yatao Bian, Kaiwen zhou et al.

Learning neural subset selection tasks, such as compound selection in AI-aided drug discovery, have become increasingly pivotal across diverse applications. The existing methodologies in the field primarily concentrate on constructing models that capture the relationship between utility function values and subsets within their respective supersets. However, these approaches tend to overlook the valuable information contained within the superset when utilizing neural networks to model set functions. In this work, we address this oversight by adopting a probabilistic perspective. Our theoretical findings demonstrate that when the target value is conditioned on both the input set and subset, it is essential to incorporate an \textit{invariant sufficient statistic} of the superset into the subset of interest for effective learning. This ensures that the output value remains invariant to permutations of the subset and its corresponding superset, enabling identification of the specific superset from which the subset originated. Motivated by these insights, we propose a simple yet effective information aggregation module designed to merge the representations of subsets and supersets from a permutation invariance perspective. Comprehensive empirical evaluations across diverse tasks and datasets validate the enhanced efficacy of our approach over conventional methods, underscoring the practicality and potency of our proposed strategies in real-world contexts.

Binghui Xie, Yongqiang Chen, Jiaqi Wang et al.

Domain generalization is a critical challenge for machine learning systems. Prior domain generalization methods focus on extracting domain-invariant features across several stationary domains to enable generalization to new domains. However, in non-stationary tasks where new domains evolve in an underlying continuous structure, such as time, merely extracting the invariant features is insufficient for generalization to the evolving new domains. Nevertheless, it is non-trivial to learn both evolving and invariant features within a single model due to their conflicts. To bridge this gap, we build causal models to characterize the distribution shifts concerning the two patterns, and propose to learn both dynamic and invariant features via a new framework called Mutual Information-Based Sequential Autoencoders (MISTS). MISTS adopts information theoretic constraints onto sequential autoencoders to disentangle the dynamic and invariant features, and leverage a domain adaptive classifier to make predictions based on both evolving and invariant information. Our experimental results on both synthetic and real-world datasets demonstrate that MISTS succeeds in capturing both evolving and invariant information, and present promising results in evolving domain generalization tasks.

Yongqiang Chen, Yonggang Zhang, Yatao Bian et al.

Despite recent success in using the invariance principle for out-of-distribution (OOD) generalization on Euclidean data (e.g., images), studies on graph data are still limited. Different from images, the complex nature of graphs poses unique challenges to adopting the invariance principle. In particular, distribution shifts on graphs can appear in a variety of forms such as attributes and structures, making it difficult to identify the invariance. Moreover, domain or environment partitions, which are often required by OOD methods on Euclidean data, could be highly expensive to obtain for graphs. To bridge this gap, we propose a new framework, called Causality Inspired Invariant Graph LeArning (CIGA), to capture the invariance of graphs for guaranteed OOD generalization under various distribution shifts. Specifically, we characterize potential distribution shifts on graphs with causal models, concluding that OOD generalization on graphs is achievable when models focus only on subgraphs containing the most information about the causes of labels. Accordingly, we propose an information-theoretic objective to extract the desired subgraphs that maximally preserve the invariant intra-class information. Learning with these subgraphs is immune to distribution shifts. Extensive experiments on 16 synthetic or real-world datasets, including a challenging setting -- DrugOOD, from AI-aided drug discovery, validate the superior OOD performance of CIGA.