Graph neural network interatomic potential ensembles with calibrated aleatoric and epistemic uncertainty on energy and forces

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Authors: Jonas Busk, Mikkel N. Schmidt, Ole Winther, Tejs Vegge, Peter Bjørn Jørgensen

Journal title: Phys. Chem. Chem. Phys.

Journal number: 25

Journal publisher: Royal Society of Chemistry

Published year: 2023

Published pages: 25828-25837

DOI identifier: 10.1039/d3cp02143b

ISSN: 1463-9084