Research Fellow in AI and Computational Chemistry

University of Leeds - Faculty of Engineering & Physical Sciences - School of Chemistry

Placed On: 8th January 2026

Closes: 17th February 2026

Job Ref: EPSCH1127

Working time: 37.5 hours per week

Contract type: Fixed term (24 months - to complete specific time limited work)

Are you interested in developing interpretable AI models for the next generation of green syntheses? Do you have experience in AI/Machine Learning, or computational modelling of organic reactions? Do you want to work in a high interdisciplinary at the heart of one of the UK’s leading research-intensive universities?

The switch from traditional organic solvents, many of which are hazardous, volatile or non-sustainable, to modern green solvents is one of the key sustainability objectives in High Value Chemical Manufacture. Currently, the use of green solvents is often explored at process development stage, instead of discovery stage, leading to reoptimisation, longer development time, cost, and additional uncertainty. On the other hand, selecting the right solvent early may enhance chemoselectivity, avoid additional reaction steps, and simplify purification of the products.

Working in a collaborative research team based in the Institute of Process Research & Development, you will lead the analysis of curated reaction data and will develop reactivity descriptors based on 2D and 3D structures (generated with high throughput DFT calculations) of organic substrates and reagents. You will develop a set of standard substrates based on analysis of industrial substrates and lead the development of solvent-dependent reactivity prediction models in green solvents.

Co-ordinating with collaborators at University of Southampton (data mining and curation) and Imperial College London (experimental data collection and validation) on these tasks; you will manage collaborations with industrial partners during the project and employ High Performance Computing, Python programming, DFT calculations and ML algorithms to deliver the objectives of the project.

Holding a PhD in Chemistry (or have submitted your thesis before taking up the role); you will have a strong background in Python programming and computational chemistry coupled with experience in working in an interdisciplinary team with industrial partners.

This role will be based on the University campus, with scope for it to be undertaken in a hybrid manner. We are open to discussing flexible working arrangements.

To explore the post further or for any queries you may have, please contact:

Dr Bao Nguyen, Associate Professor

Tel: +44 (0)113 343 0109

Email: B.Nguyen@leeds.ac.uk

Please note that this post may be suitable for sponsorship under the Skilled Worker visa route but first-time applicants might need to qualify for salary concessions. For more information, please visit the Government’s Skilled Worker visa page.

For research and academic posts, we will consider eligibility under the Global Talent visa. For more information, please visit the Government’s page, Apply for the Global Talent visa.