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ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules
One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning (ML) methods are emerging as a powerful approach to constructing various forms of transferable atomistic potentials. The...
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| Publicado en: | Sci Data |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Nature Publishing Group
2017
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5735918/ https://ncbi.nlm.nih.gov/pubmed/29257127 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/sdata.2017.193 |
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