Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions

The related problems of chemical reaction optimization and reaction scope search concern the discovery of reaction pathways and conditions that provide the best percentage yield of a target product. The space of possible reaction pathways or conditions is too large to search in full, so identifying...

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Detalles Bibliográficos
Autores principales: Khondaker, Rubaiyat Mohammad, Gow, Stephen, Kanza, Samantha, Frey, Jeremy G, Niranjan, Mahesan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9434872/
https://www.ncbi.nlm.nih.gov/pubmed/36050750
http://dx.doi.org/10.1186/s13321-022-00641-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9434872/
https://www.ncbi.nlm.nih.gov/pubmed/36050750
http://dx.doi.org/10.1186/s13321-022-00641-4

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