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Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
[Image: see text] We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4479612/ https://www.ncbi.nlm.nih.gov/pubmed/26146493 http://dx.doi.org/10.1021/acs.jctc.5b00141 |