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Deep learning of dynamically responsive chemical Hamiltonians with semiempirical quantum mechanics
Conventional machine-learning (ML) models in computational chemistry learn to directly predict molecular properties using quantum chemistry only for reference data. While these heuristic ML methods show quantum-level accuracy with speeds several orders of magnitude faster than traditional quantum ch...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
National Academy of Sciences
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9271210/ https://www.ncbi.nlm.nih.gov/pubmed/35776544 http://dx.doi.org/10.1073/pnas.2120333119 |