Initial Sample Selection in Bayesian Optimization for Combinatorial Optimization of Chemical Compounds

[Image: see text] An efficient search for optimal solutions in Bayesian optimization (BO) entails providing appropriate initial samples when building a Gaussian process regression model. For general experimental designs without compounds or molecular descriptors in explanatory variable x, selecting...

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Detalles Bibliográficos
Autores principales: Morishita, Toshiharu, Kaneko, Hiromasa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850731/
https://www.ncbi.nlm.nih.gov/pubmed/36687084
http://dx.doi.org/10.1021/acsomega.2c05145

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850731/
https://www.ncbi.nlm.nih.gov/pubmed/36687084
http://dx.doi.org/10.1021/acsomega.2c05145

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