Bayesian optimization is a promising approach towards a more environmentally friendly chemical synthesis, in line with the Sustainable Development Goals. It can aid chemists to explore vast chemical spaces and find green reaction conditions with few experiments, decreasing resource consumption and waste generation while reducing discovery timelines and costs.
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Acknowledgements
The author thanks E. Godineau, O. Lahtigui and S. Bell for valuable discussions and acknowledges Syngenta Crop Protection AG for financial support.
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Related links
Chimera: https://github.com/aspuru-guzik-group/chimera
EDBO+: https://www.edbowebapp.com/
Gryffin: https://github.com/aspuru-guzik-group/gryffin
Phoenics: https://github.com/aspuru-guzik-group/phoenics
Sustainable Development Goals: https://sdgs.un.org/2030agenda
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Braconi, E. Bayesian optimization as a valuable tool for sustainable chemical reaction development. Nat Rev Methods Primers 3, 74 (2023). https://doi.org/10.1038/s43586-023-00266-3
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DOI: https://doi.org/10.1038/s43586-023-00266-3
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