2 papers
physics.chem-ph2026
Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation
Kaipeng Zeng, Wenxi Zhai, Shengrui Xu +5
Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding…
cs.LG2025
Supercharging Graph Transformers with Advective Diffusion
Qitian Wu, Chenxiao Yang, Kaipeng Zeng +1
The capability of generalization is a cornerstone for the success of modern learning systems. For non-Euclidean data, e.g., graphs, that particularly involves topological structure…