Local invertibility and sensitivity of atomic structure-feature mappings [version 1; peer review: 2 approved]

Background: The increasingly common applications of machine-learning schemes to atomic-scale simulations have triggered efforts to better understand the mathematical properties of the mapping between the Cartesian coordinates of the atoms and the variety of representations that can be used to conver...

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Autores principales: Sergey N. Pozdnyakov, Liwei Zhang, Christoph Ortner, Gábor Csányi, Michele Ceriotti
Formato: article
Lenguaje:EN
Publicado: F1000 Research Limited 2021
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Acceso en línea:https://doaj.org/article/a3898f2acb6942dd87685f4e26aaf998
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