729 citations · 1.3k across the 19 of their papers we have counts for
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physics.chem-ph2024★ 33 cited
On the design space between molecular mechanics and machine learning force fields
Yuanqing Wang, Kenichiro Takaba, Michael S. Chen +14
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully e…
cond-mat.mtrl-sci2024
Machine learning classification of local environments in molecular crystals
Daisuke Kuroshima, Michael Kilgour, Mark E. Tuckerman +1
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to charac…