Robustness under parameter and problem domain alterations of Bayesian optimization methods for chemical reactions
Abstract 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 ide...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2022-09-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-022-00641-4 |