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Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results
[Image: see text] Quantum chemistry provides chemists with invaluable information, but the high computational cost limits the size and type of systems that can be studied. Machine learning (ML) has emerged as a means to dramatically lower the cost while maintaining high accuracy. However, ML models...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536991/ https://www.ncbi.nlm.nih.gov/pubmed/37705220 http://dx.doi.org/10.1021/acs.jctc.3c00491 |