Unlocking Organic Chemical Reaction Prediction with Limited-Data Machine Learning

A PhD studentship is available in the group of Dr Emma King-Smith, School of Chemistry, University of Edinburgh, see:  https://www.ed.ac.uk/profile/dr-emma-king-smith

Synthetic organic chemistry plays a vital role in various industries (pharmaceuticals, perfumery, agrochemicals, cosmetics, etc.) and fundamental research (probe / linker, design, methodology development, etc.). However, despite our best experimental and computational efforts, many reaction outcomes are difficult to predict due to the complex interplay between reactants, solvent, and reagents. This has resulted in an empirical-first based approach to reaction design and investigation.

This project will focus on predictive modelling of C(sp²/sp³)-N bond formation reactions, a highly privileged reaction class exemplified by its various mechanistic modalities: catalytic, 2-electron based, and 1-electron based. A combination of in-house experimental validation and custom machine learning model development will be employed which will build upon Dr King-Smith’s work in the field of modelling chemical outcomes in low-data environments.

The ideal candidate is enthusiastic about working at the intersection of machine learning and organic chemistry, gaining expertise in both experimental synthetic chemistry and computational approaches. Training will be provided in all necessary disciplines: synthetic chemistry, machine learning, and coding. There will also be opportunities to collaborate with industry leaders in chemistry and AI. Previous research and lab experience is advantageous, but not essential.

In the first instance, the initial application (including cover letter and CV) should be directed to:

Dr Emma King-Smith, School of Chemistry, University of Edinburgh, David Brewster Road, Edinburgh EH9 3FJ, UK. Email: [email protected]

The position will remain open until filled. A closing date may be added at a later date.

IMPORTANT

Before Submitting your cover letter and CV, please complete the online School of Chemistry Equality, Diversity and Inclusion Form, entry 2025-26.

The form will automatically generate a unique “Receipt Number” that you MUST include in your cover letter.

Equality and Diversity

The School of Chemistry holds a Silver Athena SWAN award in recognition of our commitment to advance gender equality in higher education. The University is a member of the Race Equality Charter and is a Stonewall Scotland Diversity Champion, actively promoting LGBT equality. The University has a range of initiatives to support a family friendly working environment. See our University Initiatives website for further information. University Initiatives website: https://www.ed.ac.uk/equality-diversity/help-advice/family-friendly