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Opportunities for Machine Learning and Artificial Intelligence to Advance Synthetic Drug Substance Process Development
(American Chemical Society, 2023-11-17)The goals of this Perspective are threefold: (1) to inform a broad audience, including machine learning (ML) and artificial intelligence (AI) academics and professionals, about synthetic drug substance process development, ... -
Dataset Design for Building Models of Chemical Reactivity
(American Chemical Society, 2023-12-27)Models can codify our understanding of chemical reactivity and serve a useful purpose in the development of new synthetic processes via, for example, evaluating hypothetical reaction conditions or in silico substrate ... -
A physics-inspired approach to the understanding of molecular representations and models
(Royal Society of Chemistry, 2024)The story of machine learning in general, and its application to molecular design in particular, has been a tale of evolving representations of data. Understanding the implications of the use of a particular representation ...
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