Machine learning potentials always extrapolate, it does not matter
semanticscholar(2021)
摘要
Claudio Zeni,1, a) Andrea Anelli,2 Aldo Glielmo,1, 3 and Kevin Rossi4, b) 1)Physics Area, International School for Advanced Studies, Trieste, IT 2)Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F.Hoffmann-La Roche Ltd, Grenzacherstrasse 124, 4070 Basel, Switzerland 3)Banca d’Italia, Italyc) 4)Laboratory of Nanochemistry, Institute of Chemistry and Chemical Engineering, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
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