Bayesian optimisation for additive screening and yield improvements - beyond one-hot encoding

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dc.creatorRanković, B
dc.creatorGriffiths, RR
dc.creatorMoss, HB
dc.creatorSchwaller, P
dc.date2023-11-08T11:15:08Z
dc.date2023-11-02
dc.date2023-05-30
dc.date2023-11-08T11:15:06Z
dc.date.accessioned2026-08-03T02:17:56Z
dc.descriptionAcknowledgements: 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.
dc.description<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>
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dc.formattext/xml
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dc.identifier2635-098X
dc.identifierd3dd00096f
dc.identifierhttps://www.repository.cam.ac.uk/handle/1810/358977
dc.identifier2635-098X
dc.identifier.urihttps://repo.dare.co.zw/handle/123456789/165772
dc.languageen
dc.publisherRoyal Society of Chemistry (RSC)
dc.publisherhttp://dx.doi.org/10.1039/d3dd00096f
dc.subject46 Information and Computing Sciences
dc.subject3404 Medicinal and Biomolecular Chemistry
dc.subject34 Chemical Sciences
dc.subjectGeneric health relevance
dc.titleBayesian optimisation for additive screening and yield improvements - beyond one-hot encoding
dc.typeArticle

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