Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias

por Kovács, Dávid Péter, McCorkindale, William, Lee, Alpha A.
Publicado 2021

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE

por Kovács, Dávid Péter, Oord, Cas van der, Kucera, Jiri, Allen, Alice E. A., Cole, Daniel J., Ortner, Christoph, Csányi, Gábor
Publicado 2021