Differentiable Multiscale Molecular Simulations

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Force field optimization by end-to-end differentiable atomistic simulation

AS Gangan, SS Schoenholz, ED Cubuk… - arxiv preprint arxiv …, 2024 - arxiv.org
The accuracy of atomistic simulations depends on the precision of force fields. Traditional
numerical methods often struggle to optimize the empirical force field parameters for …
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