Uncertainty and accuracy of neural-network interatomic potentials

Presentation information

Oral Session

A. New Materials Methodology for Next-Generation » [A-2] Materials Integration: Prediction and Design for Structural Materials through Data Science

Wed. Dec 15, 2021 2:30 PM - 6:00 PM Room P (G317)

Chair: Masahiko Demura (National Institute for Materials Science (NIMS)), Toshihiro Ashino (Toyo University)

5:30 PM - 5:45 PM

Leonid Kahle¹, *Federico Zipoli¹, Teodoro Laino¹ (1. IBM Research Zurich (Switzerland))

Keywords:MRM, atomistic modeling, machine learning, neural network interatomic potentials, uncertainty estimate

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