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Wang et al., 2023 - Google Patents

Learning pair potentials using differentiable simulations

Wang et al., 2023

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Document ID
5066852075412385620
Author
Wang W
Wu Z
Dietschreit J
Gómez-Bombarelli R
Publication year
Publication venue
The Journal of Chemical Physics

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Snippet

Learning pair interactions from experimental or simulation data is of great interest for molecular simulations. We propose a general stochastic method for learning pair interactions from data using differentiable simulations (DiffSim). DiffSim defines a loss …
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