Tag: graph network

Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties.

Gallegos, L. C.; Luchini, G.; St. John, P. C.; Kim, S.; Paton, R. S. Acc. Chem. Res. 2021, 54, 827–836

Prediction of homolytic bond dissociation enthalpies for organic molecules at near chemical accuracy with sub-second computational cost.

St John, P.; Guan, Y.; Kim, Y.; Kim, S.; Paton, R. S. Nat. Commun. 2020, 11, 2328

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules.

St John, P.; Guan, Y.; Kim, Y.; Etz, B. D.; Kim, S.; Paton, R. S. Scientific Data 2020, 7, 244