Charles J. McGill

Chemprop: A Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung et al. · Journal of Chemical Information and Modeling · 2023 · 422 citations · Full text

Engineering, Machine Learning, Physic Aware Machine Learning +15

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

Brent A. Koscher, Richard B. Canty, Matthew A. McDonald et al. · Science · 2023 · 126 citations

Engineering, Molecular Biology, Computational Chemistry +18

Predicting Infrared Spectra with Message Passing Neural Networks

Charles J. McGill, Michael Forsuelo, Yanfei Guan et al. · Journal of Chemical Information and Modeling · 2021 · 83 citations · Full text

Engineering, Machine Learning, Computational Chemistry +19

Characterizing Uncertainty in Machine Learning for Chemistry

Esther Heid, Charles J. McGill, Florence H. Vermeire et al. · Journal of Chemical Information and Modeling · 2023 · 71 citations · Full text

Artificial Intelligence, Engineering, Machine Learning +15

Chemprop: Machine Learning Package for Chemical Property Prediction

Esther Heid, Kevin P. Greenman, Yunsie Chung et al. · 2023 · 27 citations · Full text

Engineering, Machine Learning, Molecular Biology +16