Exploring the robust extrapolation of high-dimensional machine learning potentials

Abstract

We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in regions of the representation space which lie outside the convex hull defined by the training set points. We then propose a perspective to rationalize the domain of robust extrapolation and accurate prediction of atomistic machine learning potentials in terms of the probability density induced by training points in the representation space

4 pages, 3 figures

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• Uncertainty estimation for molecular dynamics and sampling