3 code implementations • 2 Oct 2020 • Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E. Herr, Dominic Rufa, Ivy Zhang, Iván Pulido, Mike Henry, John D. Chodera
Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes.