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Ab Initio Machine Learning in Chemical Compound Space

[Image: see text] Chemical compound space (CCS), the set of all theoretically conceivable combinations of chemical elements and (meta-)stable geometries that make up matter, is colossal. The first-principles based virtual sampling of this space, for example, in search of novel molecules or materials...

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Detalles Bibliográficos
Autores principales: Huang, Bing, von Lilienfeld, O. Anatole
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8391942/
https://www.ncbi.nlm.nih.gov/pubmed/34387476
http://dx.doi.org/10.1021/acs.chemrev.0c01303