physics.chem-ph cs.AI cs.LG physics.bio-ph physics.comp-ph
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang Kenichiro Takaba Michael S. Chen Marcus Wieder Yuzhi Xu Tong Zhu John Z. H. Zhang Arnav Nagle Kuang Yu Xinyan Wang Daniel J. Cole Joshua A. Rackers Kyunghyun Cho Joe G. Greener Peter Eastman Stefano Martiniani Mark E. Tuckerman