Differentiable Simulations for Enhanced Sampling of Rare Events

01/09/2023

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by   Martin Šípka, et al.

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We develop a novel approach to enhanced sampling of chemically reactive events using differentiable simulations. We merge the reaction path discovery and biasing potential computation into one end-to-end problem and solve it by path-integral optimization. The techniques developed contribute directly to the understanding and usability of differentiable simulations as we introduce new approaches and prove the stability properties of our method.