About the job

Research Fellow in AI and Computational Chemistry role at the University of Leeds focused on developing interpretable AI and machine learning models to predict solvent-dependent reactivity and reaction selectivity in green solvents, combining curated literature data, cheminformatics-derived descriptors and high-throughput DFT calculations to support sustainable chemical synthesis. The role involves leading analysis of reaction datasets, generating 2D and 3D molecular descriptors, developing standard substrate sets based on industrially relevant reactions, and building solvent-aware prediction models using Python, HPC and advanced ML techniques while coordinating closely with academic collaborators and industrial partners including Lhasa Ltd., Molecule One, AstraZeneca, CatSci and Concept Life Science, contributing to greener, faster and higher-quality chemical manufacturing processes aligned with the UK’s net-zero and sustainability goals.