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Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Atomic and molecular properties could be evaluated from the fundamental Schrodinger’s equation and therefore represent different modalities of the same quantum phenomena. Here, we present AIMNet, a modular and chemically inspired deep neural network potential. We used AIMNet with multitarget trainin...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Association for the Advancement of Science
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6688864/ https://www.ncbi.nlm.nih.gov/pubmed/31448325 http://dx.doi.org/10.1126/sciadv.aav6490 |