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Local invertibility and sensitivity of atomic structure-feature mappings

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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Detalles Bibliográficos
Autores principales: Pozdnyakov, Sergey N., Zhang, Liwei, Ortner, Christoph, Csányi, Gábor, Ceriotti, Michele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: F1000 Research Limited 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10445828/
https://www.ncbi.nlm.nih.gov/pubmed/37645092
http://dx.doi.org/10.12688/openreseurope.14156.1

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