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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |