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Enhancing the Search Performance of Bayesian Optimization by Creating Different Descriptor Datasets Using Density Functional Theory
[Image: see text] Descriptors calculated from molecular structure information can be used as explanatory variables in Bayesian optimization (BO). Even though structural and descriptor information can be obtained from various databases for general compounds, information on highly confidential compoun...
| 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/PMC10500684/ https://www.ncbi.nlm.nih.gov/pubmed/37720759 http://dx.doi.org/10.1021/acsomega.3c04891 |