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Symmetry-adapted graph neural networks for constructing molecular dynamics force fields.
Zun Wang
Chong Wang
Sibo Zhao
Shiqiao Du
Yong Xu
Bing-Lin Gu
Wenhui Duan
Published in:
CoRR (2021)
Keyphrases
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molecular dynamics
neural network
high performance computing
molecular dynamics simulations
scientific data
protein folding
fluid flow
data streams
digital libraries
data generation