Data Driven Chemistry – Paton Research Group

Computer-Aided Design of Stability Enhanced Nicotinamide Cofactor Biomimetics

Platt, A.; Klem, H.; Mallinson, S.; Bomble, Y.; Paton, R. S. ChemRxiv 2025

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. 2024, accepted. DOI: 10.26434/chemrxiv-2024-m5bpn

Modular synthesis of aryl amines from 3-alkynyl-2-pyrones

Gardner, K. E.; de Lescure, L.; Hardy, M. A.; Tan, J.; Sigman, M. S.; Paton, R. S.; Sarpong, R. S. Chem. Sci. 2024, 15, 15632–15638

Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p-Block Atom-based Molecules

Sigmund, L. M.; Sowndarya, S. S. V.; Albers, A.; Erdmann, P.; Paton, R. S.; Greb, L. Angew. Chem. Int. Ed. 2024, DOI: 10.1002/anie.202401084

Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters

Luchini, G.; Paton, R. S. ACS Phys. Chem. Au. 2024, 4, 259–267

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

Sowndarya, S. S. V.; Kim, K.; Kim, S.; St. John, P. C.; Paton, R. S. Digit. Discov. 2023, 2, 1900-1910.

Computer-Aided Design of Stability Enhanced Nicotinamide Cofactor Biomimetics

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

Modular synthesis of aryl amines from 3-alkynyl-2-pyrones

Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p-Block Atom-based Molecules

Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space

Combining mechanistic and statistical models for predicting reaction outcomes in organic synthesis

Regiodivergent Nucleophilic Fluorination under Hydrogen Bonding Catalysis: A Computational and Experimental Study

Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries

Mechanistic Studies Yield Improved Protocols for Base-Catalyzed anti-Markovnikov Alcohol Addition Reactions

Paton Research Group