Bayesian optimisation for additive screening and yield improvements - beyond one-hot encoding
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Royal Society of Chemistry (RSC)
http://dx.doi.org/10.1039/d3dd00096f
http://dx.doi.org/10.1039/d3dd00096f
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Acknowledgements: BR and PS acknowledge support from the NCCR Catalysis (grant number 180544), a National Centre of Competence in Research funded by the Swiss National Science Foundation.
<jats:p>Cost-effective Bayesian optimisation screening of 720 additives on four complex reactions, achieving substantial yield improvements over baselines using chemical reaction representations beyond one-hot encoding.</jats:p>
<jats:p>Cost-effective Bayesian optimisation screening of 720 additives on four complex reactions, achieving substantial yield improvements over baselines using chemical reaction representations beyond one-hot encoding.</jats:p>