PETA:Parameter-Efficient Test-Time Adaptation for Virtual Screening

Accurately ranking active ligands for a target protein pocket from massive chemical libraries remains a central challenge in virtual screening. DrugCLIP and its recent extensions substantially accelerate this process by encoding protein pockets and molecules into a shared embedding space. Despite this progress, further performance improvements typically require retraining the entire model, incurring substantial computational overhead and making target-specific customization inefficient. In this work, we formulate the specialization of pretrained virtual screening models to individual pockets as a test-time adaptation problem and propose PETA, a parameter-efficient framework that directly adapts pretrained model at test time. Given a target pocket, PETA constructs pocket-specific negatives through molecular diffusion and chemical validity filtering, and further moves them toward the reference ligand retrieved from structural databases via embedding-space mixup to create more challenging ranking tasks. A ranking objective then places greater emphasis on suppressing high-scoring invalid candidates that could contaminate the top-ranked screening results, providing structured supervision for lightweight adaptation. Experiments across diverse benchmarks demonstrate that this lightweight, pocket-specific adaptation outperforms both pretrained and fully retrained baselines while updating only the LayerNorm parameters, which account for approximately $0.03\%$ of the full model.

Reliable Neural Collapse Approximation for Open-World Test-Time Adaptation

Test-Time Adaptation (TTA) methods aim to bridge the domain gap between the source and target domains. However, traditional TTA methods become ineffective when the label distribution shift occurs, a challenge commonly referred to as an open-world scenario. In this paper, we introduce a new method named Reliable Neural Collapse approximation (ReNC) for Open-World Test-Time Adaptation (OWTTA). Specifically, we leverage neural collapse as a structural prior for reliable target-domain adaptation. Guided by this prior, we justify that the pre-trained classifier weights can serve as the prototypes of the source domain. By measuring the similarity between samples and prototypes, we filter out the Out-Of-Distribution~(OOD) samples for reliable updates. Furthermore, we propose a neural collapse approximation mechanism to refine these prototypes, ensuring they can gradually adapt to the target domain while maintaining the neural collapse structure. Extensive experiments on several open-world benchmarks demonstrate the superiority of the proposed method. Our empirical analysis suggests that ReNC better preserves NC-related properties in the target domain, providing useful evidence for explaining reliable OWTTA and offering new insights for model design. Code is available at https://github.com/JiaqiLin-AI/ReNC.

Dual Information Enhanced Multi-view Attributed Graph Clustering

Multi-view attributed graph clustering is an important approach to partition multi-view data based on the attribute feature and adjacent matrices from different views. Some attempts have been made in utilizing Graph Neural Network (GNN), which have achieved promising clustering performance. Despite this, few of them pay attention to the inherent specific information embedded in multiple views. Meanwhile, they are incapable of recovering the latent high-level representation from the low-level ones, greatly limiting the downstream clustering performance. To fill these gaps, a novel Dual Information enhanced multi-view Attributed Graph Clustering (DIAGC) method is proposed in this paper. Specifically, the proposed method introduces the Specific Information Reconstruction (SIR) module to disentangle the explorations of the consensus and specific information from multiple views, which enables GCN to capture the more essential low-level representations. Besides, the Mutual Information Maximization (MIM) module maximizes the agreement between the latent high-level representation and low-level ones, and enables the high-level representation to satisfy the desired clustering structure with the help of the Self-supervised Clustering (SC) module. Extensive experiments on several real-world benchmarks demonstrate the effectiveness of the proposed DIAGC method compared with the state-of-the-art baselines.