Preprint
Aug 2026
Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation
TransTS is designed to provide reliable TS initial guesses for subsequent quantum-chemical refinement, where generated structures are evaluated not only by geometric similarity but also by their ability to converge to validated saddle points and recover the intended reaction pathways after refinement.
Kai-Peng Zeng, Wen-Xin Zhai, Sheng-Rui Xu et al.
· 0 citations