2 papers
physics.chem-ph2025
HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
Taoyong Cui, Yunhong Han, Haojun Jia +2
Transition state (TS) characterization is central to computational reaction modeling, yet conventional approaches depend on expensive density functional theory (DFT) calculations,…
physics.chem-ph2024
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Chenru Duan, Guan-Horng Liu, Yuanqi Du +6
Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternativ…