articleChemical Society ReviewsJan 1, 2026HYBRID OA

Bayesian optimization for chemical reactions

SDStefan DesimpelMDMatthieu DorbecKMKevin M. Van GeemCVChristian V. Stevens

Ghent University · Janssen (Belgium)

PubMed
Indexed incrossrefpubmed

Abstract

Bayesian optimization (BO) enables data-efficient optimization of complex chemical reactions by balancing exploration and exploitation in large, mixed-variable parameter spaces. This review provides an accessible introduction for chemists wishing to adopt BO, outlining the fundamentals of surrogate models, acquisition functions, and key mathematical concepts. Practical considerations are emphasized, including kernel design, representation of categorical variables, and strategies for multi-objective and batch optimization. Applications are comprehensively surveyed across experimental scales, from high-throughput platforms to automated flow reactors and larger-scale processes. Finally, emerging directions such…

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4
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31.29
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99%
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Topics & keywords

Topics
Keywords
  • Bayesian optimization
  • Reuse
  • Context (archaeology)
  • Categorical variable
  • Kernel (algebra)
  • Bayesian probability
  • Key (lock)
  • Representation (politics)
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