Quantitative reaction dynamics in hydrogen combustion via ab initio trained machine learning molecular dynamics (aML-MD)
Poster · American Chemical Society Fall Meeting
Washington, DC ·
This poster compared potentials trained for individual reactions with a common potential trained across reactions, and examined how transfer learning changed the predicted rate constants.
Authors Zhiyu Shi, Aditya D. Lele, Ahren W. Jasper, Stephen J. Klippenstein, and Yiguang Ju.