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Bayesian Optimisation

Royal Society of Chemistry eBooks14 Aug 2026

DOI10.1039/9781837072248-00103

Abstract

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Training of the models we have discussed so far is driven by the goal of minimising the training loss, so at heart training is an optimisation problem. Various optimisers are useful in chemistry, but one in particular is growing in importance. In this chapter we discuss Bayesian optimisation, a method designed for demanding problems.

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