12 papers · 1 filter
Structural Alignment Improves Graph Test-Time Adaptation
Hans Hao-Hsun Hsu, Shikun Liu, Han Zhao +1
Graph-based learning excels at capturing interaction patterns in diverse domains like recommendation, fraud detection, and particle physics. However, its performance often degrades…
Towards A Universal Graph Structural Encoder
Jialin Chen, Haolan Zuo, Haoyu Peter Wang +3
Recent advancements in large-scale pre-training have shown the potential to learn generalizable representations for downstream tasks. In the graph domain, however, capturing and tr…
Rethinking Diffusion Models with Symmetries through Canonicalization with Applications to Molecular Graph Generation
Cai Zhou, Zijie Chen, Zian Li +7
Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equiv…
Scalable Spatio-Temporal SE(3) Diffusion for Long-Horizon Protein Dynamics
Nima Shoghi, Yuxuan Liu, Yuning Shen +3
Molecular dynamics (MD) simulations remain the gold standard for studying protein dynamics, but their computational cost limits access to biologically relevant timescales. Recent g…
From Small to Large: Generalization Bounds for Transformers on Variable-Size Inputs
Anastasiia Alokhina, Pan Li
Transformers exhibit a notable property of \emph{size generalization}, demonstrating an ability to extrapolate from smaller token sets to significantly longer ones. This behavior h…
Branching Strategies Based on Subgraph GNNs: A Study on Theoretical Promise versus Practical Reality
Junru Zhou, Yicheng Wang, Pan Li
Graph Neural Networks (GNNs) have emerged as a promising approach for ``learning to branch'' in Mixed-Integer Linear Programming (MILP). While standard Message-Passing GNNs (MPNNs)…