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The final two chapters discuss how a deeper understanding of the mechanistic details of a reaction can accelerate optimisation using multi-task Bayesian optimisation and make out-of-sample predictions on the rate protodeboronation, the primary degradation pathway of boronic acids. This thesis touches on numerous topics, all with the ultimate goal of developing computational tools to accelerate synthesis.","abstract_html":"Understanding the chemical reactivity of small organic molecules is one of the key challenges in chemistry and can unlock unimaginable value in the pharmaceutical industry and beyond by accelerating molecular synthesis. Computational approaches are becoming increasingly important, and an ecosystem of tools for understanding chemical reactions is under development with the ultimate aim of accelerating lab-based workflows. 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The final two chapters discuss how a deeper understanding of the mechanistic details of a reaction can accelerate optimisation using multi-task Bayesian optimisation and make out-of-sample predictions on the rate protodeboronation, the primary degradation pathway of boronic acids. 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