The Paton Research Group

Computational chemistry, machine learning, and open-source tools for chemical discovery

We develop quantum chemical workflows and machine learning models to predict reactivity and selectivity in organic and organometallic reactions. A substantial part of our effort goes into open-source software, including AQME, GoodVibes, ALFABET, and CASCADE, which are used by research groups worldwide. We collaborate closely with experimental groups, who test our predictions and provide much of the data on which our models are trained and benchmarked.

Research

Data-Driven Chemistry

Catalyst Discovery and Design

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

Programmable Regiodivergent Cyclisation of Acyclic 1,5-Dienes Unlocks Rigid Bicyclic Architectures.

Zhang, Z.-X.; Shu, K.; Popescu, M. V.; Guo, Y.; Tyler, J.; Paton, R. S.; Aggarwal, V. K. Nat. Chem. 2026, accepted

Phosphine-mediated azine C–H couplings with water and ammonia.

Nottingham, K. G.; Brunner, D. A.; Dalmau, D.; Melanese, A. K.; Alegre-Requena, J. V.; Paton, R. S.; McNally, A. Nature 2026, DOI: 10.1038/s41586-026-10991-w

Selectivity Emerges from Indiscriminate Photoreduction.

Edgecomb, J. M.; Sau, A.; Manoj, N.; Resmini, M. D.; Meyer, A. F.; Paton, R. S.; Damrauer, N. H.; Wickens, Z. K. Nature 2026, DOI: 10.1038/s41586-026-10897-7

Base-Promoted Benzylic C−H Amination Reactions Across a Wide pKₐ Spectrum Enabled by 2-Halobenzofuran and -Indole Oxidants.

Nguyen, V. N.; Hoteling, G. A.; Delost, M. D.; Constantini, K. L.; Hughes, W. B.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2026, 148, 32542–32555

Photocatalytic Controlled Halodefluorination of Perfluoroalkyl Compounds Using N‑Arylphenothiazines.

Doyle, M. G. J.; Jespersen, M. E.; Noureen, S.; Chen, Z.; Jefferson, T. L.; Baptista, C. A.; Houot, M.; Struijs, J. J. C.; Goult, C. A.; Bakulin, A. A.; Paton, R. S.; Avestro, A.-J.; Gouverneur, V. J. Am. Chem. Soc. 2026, 148, 29084–2909

Catalytic Appel Fluorination of Alcohols with Potassium Fluoride.

Mondal, A.; Struijs, J. J. C.; Doyle, C. J. N.; Chen, Z.; Tangamornchaipattana, W.; Allais, C.; Richardson, P. F.; Piper, J.; Paton, R. S.; Aldridge, S.; Gouverneur, V. Science 2026, 393, 514–521