physics.chem-ph · 2026-08-17 · No. 87

Chemical Physics, 2026-08-17.

1 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation

    Kaipeng Zeng, Wenxi Zhai, Shengrui Xu, Jie Zhao, Bowen Li, Shiyue Wang, Junchi Yan, Tong Zhu

    physics.chem-ph · cs.AI

    Transition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding because conventional saddle-point searches require expensive quantum-mechanical calculations. Recent machine-learning approaches have accelerated TS generation by predicting structures from reaction endpoint information, but they primarily learn geometric...

    arxiv.org/abs/2608.14076 · PDF

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