Decoupling the Class Label and the Target Concept in Machine Unlearning

Machine unlearning as an emerging research topic for data regulations, aims to adjust a trained model to approximate a retrained one that excludes a portion of training data. Previous studies showed that class-wise unlearning is successful in forgetting the knowledge of a target class, through gradient ascent on the forgetting data or fine-tuning with the remaining data. However, while these methods are useful, they are insufficient as the class label and the target concept are often considered to coincide. In this work, we decouple them by considering the label domain mismatch and investigate three problems beyond the conventional all matched forgetting, e.g., target mismatch, model mismatch, and data mismatch forgetting. We systematically analyze the new challenges in restrictively forgetting the target concept and also reveal crucial forgetting dynamics in the representation level to realize these tasks. Based on that, we propose a general framework, namely, TARget-aware Forgetting (TARF). It enables the additional tasks to actively forget the target concept while maintaining the rest part, by simultaneously conducting annealed gradient ascent on the forgetting data and selected gradient descent on the hard-to-affect remaining data. Empirically, various experiments under the newly introduced settings are conducted to demonstrate the effectiveness of our TARF.

How Interpretable Are Interpretable Graph Neural Networks?

Interpretable graph neural networks (XGNNs ) are widely adopted in various scientific applications involving graph-structured data. Existing XGNNs predominantly adopt the attention-based mechanism to learn edge or node importance for extracting and making predictions with the interpretable subgraph. However, the representational properties and limitations of these methods remain inadequately explored. In this work, we present a theoretical framework that formulates interpretable subgraph learning with the multilinear extension of the subgraph distribution, coined as subgraph multilinear extension (SubMT). Extracting the desired interpretable subgraph requires an accurate approximation of SubMT, yet we find that the existing XGNNs can have a huge gap in fitting SubMT. Consequently, the SubMT approximation failure will lead to the degenerated interpretability of the extracted subgraphs. To mitigate the issue, we design a new XGNN architecture called Graph Multilinear neT (GMT), which is provably more powerful in approximating SubMT. We empirically validate our theoretical findings on a number of graph classification benchmarks. The results demonstrate that GMT outperforms the state-of-the-art up to 10% in terms of both interpretability and generalizability across 12 regular and geometric graph benchmarks.

Envisioning Outlier Exposure by Large Language Models for Out-of-Distribution Detection

Detecting out-of-distribution (OOD) samples is essential when deploying machine learning models in open-world scenarios. Zero-shot OOD detection, requiring no training on in-distribution (ID) data, has been possible with the advent of vision-language models like CLIP. Existing methods build a text-based classifier with only closed-set labels. However, this largely restricts the inherent capability of CLIP to recognize samples from large and open label space. In this paper, we propose to tackle this constraint by leveraging the expert knowledge and reasoning capability of large language models (LLM) to Envision potential Outlier Exposure, termed EOE, without access to any actual OOD data. Owing to better adaptation to open-world scenarios, EOE can be generalized to different tasks, including far, near, and fine-grained OOD detection. Technically, we design (1) LLM prompts based on visual similarity to generate potential outlier class labels specialized for OOD detection, as well as (2) a new score function based on potential outlier penalty to distinguish hard OOD samples effectively. Empirically, EOE achieves state-of-the-art performance across different OOD tasks and can be effectively scaled to the ImageNet-1K dataset. The code is publicly available at: https://github.com/tmlr-group/EOE.

Unraveling the Impact of Heterophilic Structures on Graph Positive-Unlabeled Learning

While Positive-Unlabeled (PU) learning is vital in many real-world scenarios, its application to graph data still remains under-explored. We unveil that a critical challenge for PU learning on graph lies on the edge heterophily, which directly violates the irreducibility assumption for Class-Prior Estimation (class prior is essential for building PU learning algorithms) and degenerates the latent label inference on unlabeled nodes during classifier training. In response to this challenge, we introduce a new method, named Graph PU Learning with Label Propagation Loss (GPL). Specifically, GPL considers learning from PU nodes along with an intermediate heterophily reduction, which helps mitigate the negative impact of the heterophilic structure. We formulate this procedure as a bilevel optimization that reduces heterophily in the inner loop and efficiently learns a classifier in the outer loop. Extensive experiments across a variety of datasets have shown that GPL significantly outperforms baseline methods, confirming its effectiveness and superiority.

Federated Learning with Bilateral Curation for Partially Class-Disjoint Data

Partially class-disjoint data (PCDD), a common yet under-explored data formation where each client contributes a part of classes (instead of all classes) of samples, severely challenges the performance of federated algorithms. Without full classes, the local objective will contradict the global objective, yielding the angle collapse problem for locally missing classes and the space waste problem for locally existing classes. As far as we know, none of the existing methods can intrinsically mitigate PCDD challenges to achieve holistic improvement in the bilateral views (both global view and local view) of federated learning. To address this dilemma, we are inspired by the strong generalization of simplex Equiangular Tight Frame~(ETF) on the imbalanced data, and propose a novel approach called FedGELA where the classifier is globally fixed as a simplex ETF while locally adapted to the personal distributions. Globally, FedGELA provides fair and equal discrimination for all classes and avoids inaccurate updates of the classifier, while locally it utilizes the space of locally missing classes for locally existing classes. We conduct extensive experiments on a range of datasets to demonstrate that our FedGELA achieves promising performance~(averaged improvement of 3.9% to FedAvg and 1.5% to best baselines) and provide both local and global convergence guarantees. Source code is available at:https://github.com/MediaBrain-SJTU/FedGELA.git.

MOKD: Cross-domain Finetuning for Few-shot Classification via Maximizing Optimized Kernel Dependence

In cross-domain few-shot classification, \emph{nearest centroid classifier} (NCC) aims to learn representations to construct a metric space where few-shot classification can be performed by measuring the similarities between samples and the prototype of each class. An intuition behind NCC is that each sample is pulled closer to the class centroid it belongs to while pushed away from those of other classes. However, in this paper, we find that there exist high similarities between NCC-learned representations of two samples from different classes. In order to address this problem, we propose a bi-level optimization framework, \emph{maximizing optimized kernel dependence} (MOKD) to learn a set of class-specific representations that match the cluster structures indicated by labeled data of the given task. Specifically, MOKD first optimizes the kernel adopted in \emph{Hilbert-Schmidt independence criterion} (HSIC) to obtain the optimized kernel HSIC (opt-HSIC) that can capture the dependence more precisely. Then, an optimization problem regarding the opt-HSIC is addressed to simultaneously maximize the dependence between representations and labels and minimize the dependence among all samples. Extensive experiments on Meta-Dataset demonstrate that MOKD can not only achieve better generalization performance on unseen domains in most cases but also learn better data representation clusters. The project repository of MOKD is available at: \href{https://github.com/tmlr-group/MOKD}{https://github.com/tmlr-group/MOKD}.

Layer-Aware Analysis of Catastrophic Overfitting: Revealing the Pseudo-Robust Shortcut Dependency

Catastrophic overfitting (CO) presents a significant challenge in single-step adversarial training (AT), manifesting as highly distorted deep neural networks (DNNs) that are vulnerable to multi-step adversarial attacks. However, the underlying factors that lead to the distortion of decision boundaries remain unclear. In this work, we delve into the specific changes within different DNN layers and discover that during CO, the former layers are more susceptible, experiencing earlier and greater distortion, while the latter layers show relative insensitivity. Our analysis further reveals that this increased sensitivity in former layers stems from the formation of pseudo-robust shortcuts, which alone can impeccably defend against single-step adversarial attacks but bypass genuine-robust learning, resulting in distorted decision boundaries. Eliminating these shortcuts can partially restore robustness in DNNs from the CO state, thereby verifying that dependence on them triggers the occurrence of CO. This understanding motivates us to implement adaptive weight perturbations across different layers to hinder the generation of pseudo-robust shortcuts, consequently mitigating CO. Extensive experiments demonstrate that our proposed method, Layer-Aware Adversarial Weight Perturbation (LAP), can effectively prevent CO and further enhance robustness.

Balancing Similarity and Complementarity for Federated Learning

In mobile and IoT systems, Federated Learning (FL) is increasingly important for effectively using data while maintaining user privacy. One key challenge in FL is managing statistical heterogeneity, such as non-i.i.d. data, arising from numerous clients and diverse data sources. This requires strategic cooperation, often with clients having similar characteristics. However, we are interested in a fundamental question: does achieving optimal cooperation necessarily entail cooperating with the most similar clients? Typically, significant model performance improvements are often realized not by partnering with the most similar models, but through leveraging complementary data. Our theoretical and empirical analyses suggest that optimal cooperation is achieved by enhancing complementarity in feature distribution while restricting the disparity in the correlation between features and targets. Accordingly, we introduce a novel framework, \texttt{FedSaC}, which balances similarity and complementarity in FL cooperation. Our framework aims to approximate an optimal cooperation network for each client by optimizing a weighted sum of model similarity and feature complementarity. The strength of \texttt{FedSaC} lies in its adaptability to various levels of data heterogeneity and multimodal scenarios. Our comprehensive unimodal and multimodal experiments demonstrate that \texttt{FedSaC} markedly surpasses other state-of-the-art FL methods.

Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation

Molecule-and-text cross-modal representation learning has emerged as a promising direction for enhancing the quality of molecular representation, thereby improving performance in various scientific fields, including drug discovery and materials science. Existing studies adopt a global alignment approach to learn the knowledge from different modalities. These global alignment approaches fail to capture fine-grained information, such as molecular fragments and their corresponding textual description, which is crucial for downstream tasks. Furthermore, it is incapable to model such information using a similar global alignment strategy due to data scarcity of paired local part annotated data from existing datasets. In this paper, we propose Atomas, a multi-modal molecular representation learning framework to jointly learn representations from SMILES string and text. We design a Hierarchical Adaptive Alignment model to concurrently learn the fine-grained fragment correspondence between two modalities and align these representations of fragments in three levels. Additionally, Atomas's end-to-end training framework incorporates the tasks of understanding and generating molecule, thereby supporting a wider range of downstream tasks. In the retrieval task, Atomas exhibits robust generalization ability and outperforms the baseline by 30.8% of recall@1 on average. In the generation task, Atomas achieves state-of-the-art results in both molecule captioning task and molecule generation task. Moreover, the visualization of the Hierarchical Adaptive Alignment model further confirms the chemical significance of our approach. Our codes can be found at https://anonymous.4open.science/r/Atomas-03C3.

On the Learnability of Out-of-distribution Detection

Supervised learning aims to train a classifier under the assumption that training and test data are from the same distribution. To ease the above assumption, researchers have studied a more realistic setting: out-of-distribution (OOD) detection, where test data may come from classes that are unknown during training (i.e., OOD data). Due to the unavailability and diversity of OOD data, good generalization ability is crucial for effective OOD detection algorithms, and corresponding learning theory is still an open problem. To study the generalization of OOD detection, this paper investigates the probably approximately correct (PAC) learning theory of OOD detection that fits the commonly used evaluation metrics in the literature. First, we find a necessary condition for the learnability of OOD detection. Then, using this condition, we prove several impossibility theorems for the learnability of OOD detection under some scenarios. Although the impossibility theorems are frustrating, we find that some conditions of these impossibility theorems may not hold in some practical scenarios. Based on this observation, we next give several necessary and sufficient conditions to characterize the learnability of OOD detection in some practical scenarios. Lastly, we offer theoretical support for representative OOD detection works based on our OOD theory.