Published in
Royal Society of Chemistry, Digital Discovery, 3(1), p. 333-343, 2022
DOI: 10.1039/d2dd00008c
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NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
Journal article published in 2022 by
Mojtaba Haghighatlari,
Jie Li 
,
Xingyi Guan ,
Oufan Zhang,
Akshaya Das,
Christopher J. Stein ,
Farnaz Heidar-Zadeh,
Meili Liu,
Martin Head-Gordon ,
Luke Bertels,
Hongxia Hao,
Itai Leven,
Teresa Head-Gordon
,
Xingyi Guan ,
Oufan Zhang,
Akshaya Das,
Christopher J. Stein ,
Farnaz Heidar-Zadeh,
Meili Liu,
Martin Head-Gordon ,
Luke Bertels,
Hongxia Hao,
Itai Leven,
Teresa Head-Gordon
This paper is made freely available by the publisher.
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Abstract
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces.