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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |