Bo Han

Xuan Li, Zhanke Zhou, Jiangchao Yao et al.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method to abstract the collective information of atomic groups into a few $\textit{Neural Atoms}$ by implicitly projecting the atoms of a molecular. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms' representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection to the traditional LRI calculation method, Ewald Summation. The Neural Atom can enhance GNNs to capture LRI by approximating the potential LRI of the molecular. We conduct extensive experiments on four long-range graph benchmarks, covering graph-level and link-level tasks on molecular graphs. We achieve up to a 27.32% and 38.27% improvement in the 2D and 3D scenarios, respectively. Empirically, our method can be equipped with an arbitrary GNN to help capture LRI. Code and datasets are publicly available in https://github.com/tmlr-group/NeuralAtom.

Yonggang Zhang, Jun Nie, Xinmei Tian et al.

The increasing realism of generated images has raised significant concerns about their potential misuse, necessitating robust detection methods. Current approaches mainly rely on training binary classifiers, which depend heavily on the quantity and quality of available generated images. In this work, we propose a novel framework that exploits geometric differences between the data manifolds of natural and generated images. To exploit this difference, we employ a pair of functions engineered to yield consistent outputs for natural images but divergent outputs for generated ones, leveraging the property that their gradients reside in mutually orthogonal subspaces. This design enables a simple yet effective detection method: an image is identified as generated if a transformation along its data manifold induces a significant change in the loss value of a self-supervised model pre-trained on natural images. Further more, to address diminishing manifold disparities in advanced generative models, we leverage normalizing flows to amplify detectable differences by extruding generated images away from the natural image manifold. Extensive experiments demonstrate the efficacy of this method. Code is available at https://github.com/tmlr-group/ConV.

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

Yiwei Zhou, Xiaobo Xia, Zhiwei Lin et al.

The vulnerability of deep neural networks to imperceptible adversarial perturbations has attracted widespread attention. Inspired by the success of vision-language foundation models, previous efforts achieved zero-shot adversarial robustness by aligning adversarial visual features with text supervision. However, in practice, they are still unsatisfactory due to several issues, including heavy adaptation cost, suboptimal text supervision, and uncontrolled natural generalization capacity. In this paper, to address these issues, we propose a few-shot adversarial prompt framework where adapting input sequences with limited data makes significant adversarial robustness improvement. Specifically, we achieve this by providing adversarially correlated text supervision that is end-to-end learned from adversarial examples. We also propose a novel training objective that enhances the consistency of multi-modal features while encourages differentiated uni-modal features between natural and adversarial examples. The proposed framework gives access to learn adversarial text supervision, which provides superior cross-modal adversarial alignment and matches state-of-the-art zero-shot adversarial robustness with only 1% training data. Code is available at: https://github.com/lionel-w2/FAP.

Bo Han, Yuheng Jia, Hui Liu et al.

Spectral variations pose a common challenge in analyzing hyperspectral images (HSI). To address this, low-rank tensor representation has emerged as a robust strategy, leveraging inherent correlations within HSI data. However, the spatial distribution of ground objects in HSIs is inherently irregular, existing naturally in tensor format, with numerous class-specific regions manifesting as irregular tensors. Current low-rank representation techniques are designed for regular tensor structures and overlook this fundamental irregularity in real-world HSIs, leading to performance limitations. To tackle this issue, we propose a novel model for irregular tensor low-rank representation tailored to efficiently model irregular 3D cubes. By incorporating a non-convex nuclear norm to promote low-rankness and integrating a global negative low-rank term to enhance the discriminative ability, our proposed model is formulated as a constrained optimization problem and solved using an alternating augmented Lagrangian method. Experimental validation conducted on four public datasets demonstrates the superior performance of our method compared to existing state-of-the-art approaches. The code is publicly available at https://github.com/hb-studying/ITLRR.

Ziming Hong, Runnan Chen, Zengmao Wang et al.

Data-free knowledge distillation (DFKD) transfers knowledge from a teacher to a student without access the real in-distribution (ID) data. Its common solution is to use a generator to synthesize fake data and use them as a substitute for real ID data. However, existing works typically assume teachers are trustworthy, leaving the robustness and security of DFKD from untrusted teachers largely unexplored. In this work, we conduct the first investigation into distilling non-transferable learning (NTL) teachers using DFKD, where the transferability from an ID domain to an out-of-distribution (OOD) domain is prohibited. We find that NTL teachers fool DFKD through divert the generator's attention from the useful ID knowledge to the misleading OOD knowledge. This hinders ID knowledge transfer but prioritizes OOD knowledge transfer. To mitigate this issue, we propose Adversarial Trap Escaping (ATEsc) to benefit DFKD by identifying and filtering out OOD-like synthetic samples. Specifically, inspired by the evidence that NTL teachers show stronger adversarial robustness on OOD samples than ID samples, we split synthetic samples into two groups according to their robustness. The fragile group is treated as ID-like data and used for normal knowledge distillation, while the robust group is seen as OOD-like data and utilized for forgetting OOD knowledge. Extensive experiments demonstrate the effectiveness of ATEsc for improving DFKD against NTL teachers. Code is released at https://github.com/tmllab/2025_ICML_ATEsc.

Chentao Cao, Zhun Zhong, Zhanke Zhou et al.

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.

Kunda Yan, Sen Cui, Abudukelimu Wuerkaixi et al.

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.

Zhikang Chen, Abudukelimu Wuerkaixi, Sen Cui et al. · pku

Deep networks are prone to catastrophic forgetting during sequential task learning, i.e., losing the knowledge about old tasks upon learning new tasks. To this end, continual learning(CL) has emerged, whose existing methods focus mostly on regulating or protecting the parameters associated with the previous tasks. However, parameter protection is often impractical, since the size of parameters for storing the old-task knowledge increases linearly with the number of tasks, otherwise it is hard to preserve the parameters related to the old-task knowledge. In this work, we bring a dual opinion from neuroscience and physics to CL: in the whole networks, the pathways matter more than the parameters when concerning the knowledge acquired from the old tasks. Following this opinion, we propose a novel CL framework, learning without isolation(LwI), where model fusion is formulated as graph matching and the pathways occupied by the old tasks are protected without being isolated. Thanks to the sparsity of activation channels in a deep network, LwI can adaptively allocate available pathways for a new task, realizing pathway protection and addressing catastrophic forgetting in a parameter-efficient manner. Experiments on popular benchmark datasets demonstrate the superiority of the proposed LwI.

Zeyu Ling, Bo Han, Shiyang Li et al.

Large language models (LLMs) are, by design, inherently capable of multi-task learning: through a unified next-token prediction paradigm, they can naturally address a wide variety of downstream tasks. Prior work in the motion domain has demonstrated some generality by adapting LLMs via a Motion Tokenizer coupled with an autoregressive Transformer to generate and understand human motion. However, this generality remains limited in scope and yields only modest performance gains. We introduce VersatileMotion, a unified multimodal motion LLM that combines a novel motion tokenizer, integrating VQ-VAE with flow matching, and an autoregressive transformer backbone to seamlessly support at least nine distinct motion-related tasks. VersatileMotion is the first method to handle single-agent and multi-agent motions in a single framework and enable cross-modal conversion between motion, text, music, and speech, achieving state-of-the-art performance on seven of these tasks. Each sequence in MotionHub may include one or more of the following annotations: natural-language captions, music or audio clips, speech transcripts, and multi-agent interaction data. To facilitate evaluation, we define and release benchmark splits covering nine core tasks. Extensive experiments demonstrate the superior performance, versatility, and potential of VersatileMotion as a foundational model for future understanding and generation of motion.