Dr Emma King-Smith

Research summary

synthetic organic chemistry, reaction prediction, machine learning, artificial intelligence

Current research interests

Synthetic organic chemistry has many open challenges, particularly around intrinsic molecular reactivity. For example, how reaction yields change as reactants and conditions change or how molecules interact with the human body. Emma's research harnesses advances in deep learning and AI, with an emphasis on experimental validation, to build practical and robust predictive models that deepen our understanding about inherent reactivity of small organic compounds.

William McCorkindale, Mihajlo Filep, Nir London, Alpha A. Lee, and Emma King-Smith*, "Deconvoluting Low Yield from Weak Potency in Direct-to-Biology Workflows with Machine Learning", RSC Med. Chem. 2024, 15, 1015–1021.

Emma King-Smith*, "Transfer Learning for a Foundational Chemistry Model", Chem. Sci. 2024, 15, 5143–5151.

Emma King-Smith, Felix A. Faber, Usa Reilly, Anton V. Sinitskiy, Qingyi Yang, Bo Liu, Dennis Hyek, and Alpha A. Lee*, "Predictive Minisci Late Stage Functionalization with Transfer Learning", Nature Commun. 2024, 15, 426–438.

Emma King-Smith, Simon Berritt, Louise Bernier, Xinjun Hou, Jacquelyn L. Klug-McLeod, Jason Mustakis, Neal W. Sach, Joseph Tucker, Qingyi Yang, Roger M. Howard, Alpha A. Lee*, " Probing the Chemical 'Reactome' with High Throughput Experimentation", Nature Chem. 2024, 16, 633–643.

 

For a full list of publications please see Emma's Google Scholar: https://scholar.google.co.uk/citations?user=0XSdP3EAAAAJ&hl=en

Expertise: organic chemistry; organic synthesis; total synthesis; machine learning; artificial intelligence; chemoinformatics

Sectors: AI & Data Modelling, Healthcare, Biotechnology, Synthesis & Manufacture, Drug Discovery & Development

I bring both synthetic expertise of small (non-polymeric) molecules and machine learning, giving me the ability to both develop bespoke models for your tasks and provide in-house laboratory data augmentation / analysis. I have worked as a process chemist at Genentech, as a collaborator for Pfizer, and as a consultant for Enzen Therapeutics. I co-supervise an AstraZeneca-funded PhD student who works in AI-guided iron-catalyzed synthesis. You can find more information about me, the group, and our research at our website.

King-Smith Group website

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