Predicting Infrared Spectra with Message Passing Neural Networks. - Charles McGill; Michael Forsuelo; Yanfei Guan; William H. Green Jr. (J. Chem. Inf. Model., 2021)

Characterizing Uncertainty in Machine Learning for Chemistry. - Esther Heid; Charles McGill; Florence H. Vermeire; William H. Green Jr. (J. Chem. Inf. Model., 2023)

Chemprop: A Machine Learning Package for Chemical Property Prediction. - Esther Heid; Kevin P. Greenman; Yunsie Chung; Shih-Cheng Li; David E. Graff; Florence H. Vermeire; Haoyang Wu; William H. Green Jr.; Charles McGill (J. Chem. Inf. Model., 2024)