Bridging quantum accuracy and classical MD efficiency: Ab initio machine learning potentials for rate constant calculations
Oral presentation · American Chemical Society Fall Meeting
Denver, CO ·
I discussed how transfer learning combines electronic structure data of different fidelity to calculate rate constants from classical trajectories.
Authors Zhiyu Shi, Aditya D. Lele, Ahren W. Jasper, Stephen J. Klippenstein, and Yiguang Ju.