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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...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2015
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4479612/ https://ncbi.nlm.nih.gov/pubmed/26146493 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00141 |
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