Toward learned chemical perception of force field typing rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael K. Gilson, Michael R. Shirts, John Chodera, and David L. Mobley
Journal of Chemical Theory and Computation, 15:402, 2019. [DOI] [ChemRxiv] [GitHub]

We show how machine learning can learn typing rules for molecular mechanics force fields within a Bayesian statistical framework.