Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Dataset

Hughes, W. B.; Popescu, M. V.; Paton, R. S.  J. Chem. Theory Comput. 2026, 22, 3530–3542

Deep learning for asymmetric catalysis

Paton, R. S.; Kim, S. Nat. Comput. Sci. 2026, 6, 115–116

The Atroposelective Iodination of 2-Amino-6-arylpyridines Catalyzed by Chiral Disulfonimides Actually Proceeds via Brønsted Base Catalysis: A Combined Experimental, Computational, and Machine-Learning Study

Parmar, K. S.; Bawel, S.; Popescu, M. V.; Mai, B. K.; Timmerman, J. C.; Altundas, B.; Paton, R. S.; Denmark, S. E. J. Am. Chem. Soc. 2026, 148, 2175–2190

 

A Fragment Based Approach Towards Curating, Comparing and Developing Machine Learning Models Applied in Photochemistry

Pérez-Soto, R.; Popescu, M. V.; Kumar, S.; Adao Gomes, L.; Lee, C.; Shore, E.; Lopez, S. A.; Paton, R. S.; Kim, S. Chem. Sci. 2025, 16, 21874–21886

Conformation Dependent Features of Bisphosphine Ligands

Stenfors, B.; Cadge, J.; Aikonen, S.; Luchini, G.; Wahlers, J.; Koh, K.; Muuronen, M.; Menche, M.; Pfeifle, M.; Keto, A.; Paton, R. S.; Sigman, M. S.; Wiest, O. J. Org. Chem. 2025, 90, 13874–13884

Transferable Machine Learning Interatomic Potential for Pd Catalyzed Cross-Coupling Reactions

Anstine, D. M.; Zubatyuk, R.; Gallegos, L. C.; Paton, R. S.; Wiest, O.; Nebgen, B.; Jones, T.; Gomes, G.; Tretiak, S.; Isayev, O. in revision 2026

Computer-Aided Design of Stability Enhanced Nicotinamide Cofactor Biomimetics

Platt, A.; Klem, H.; Mallinson, S.; Bomble, Y.; Paton, R. S. Green Chem. 2025, 27, 6831–6844

Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alkyl Amines

Haas, B. C.; Hardy, M. A.; Sowndarya S. V., S.; Adams, K.; Coley, C. W.; Paton, R. S.; Sigman, M. S. Digit. Discov. 2025, 4, 222–233

Molecular Complexity-Inspired Synthetic Strategies Toward the Calyciphylline A-type Daphniphyllum Alkaloids Himalensine A and Daphenylline

Wright, B. A.; Okada, T.; Regni, A.; Luchini, G.; Sowndarya, S. V. S.; Chaisan, N.; Kölbl, S.; Kim, S. F.; Paton, R. S.; Sarpong, R. J. Am. Chem. Soc. 2024, 146, 33130–33148