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DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics.
Han Wang
Linfeng Zhang
Jiequn Han
Weinan E
Published in:
Comput. Phys. Commun. (2018)
Keyphrases
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deep learning
molecular dynamics
unsupervised learning
machine learning
unsupervised feature learning
weakly supervised
scientific data
mental models
multiscale
higher order
massively parallel
high performance computing
protein folding