Publication

Exploring the robust extrapolation of high-dimensional machine learning potentials

Kevin Rossi
2022
Journal Articles

Abstract

We show that, contrary to popular assumptions, predictions from machine learning potentials built upon highdimensional 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.

Official source

https://infoscience.epfl.ch/entities/publication/a9c055ab-9b14-4ce4-bb97-76f8d36999b3

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Exploring the robust extrapolation of high-dimensional machine learning potentials

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