Web: http://arxiv.org/abs/2209.07679

Sept. 19, 2022, 1:11 a.m. | Wujie Wang, Zhenghao Wu, Rafael Gómez-Bombarelli

cs.LG updates on arXiv.org arxiv.org

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 function based on structural observables,
such as the radial distribution function, through molecular dynamics (MD)
simulations. The interaction potentials are then learned directly by stochastic
gradient descent, using backpropagation to calculate the gradient of the
structural loss metric with respect to the interaction potential through …

arxiv physics simulations

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