Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Submitted by wwj@mit.edu on Sun, 2020-05-03 15:31

S. Jun Ang, Wang, W., Schwalbe-Koda, D., Axelrod, S., and Gómez-Bombarelli, R., “Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces”, Chem, vol. 7(3), pp. 738-51, 2020.