Committor-regularized learning of differentiable collective variables from non-differentiable structural descriptors.

Florian M Dietrich¹, Michael A Bellucci², Matteo Salvalaglio¹

¹Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.

²XtalPi, Inc., 245 Main Street, Cambridge, Massachusetts 02142, USA.

PubMed DOI

Abstract

Collective variables (CVs) are essential for interpreting and accelerating rare events in molecular simulations, yet their construction is constrained by the requirement of differentiability with respect to atomic coordinates. This excludes many powerful structural descriptors, such as discrete local-structure classifiers, which are routinely used for analysis but cannot be applied directly to def…

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