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...

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Detalles Bibliográficos
Autores principales: Morishita, Toshiharu, Kaneko, Hiromasa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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