2 papers
physics.chem-ph2024
Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A Perspective
Yuzhi Xu, Haowei Ni, Qinhui Gao +10
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to c…
physics.chem-ph2024
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…