Charles J. McGill

Virginia Commonwealth University — United States

Computer Science · Physical Sciences

10h-index853citations36works0.12yr avg
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Research Topics

Computational Drug Discovery Methods(15), Machine Learning in Materials Science(14), Analytical Chemistry and Chromatography(4), Crystallization and Solubility Studies(4), X-ray Diffraction in Crystallography(4)

Publications36 total

Machine Learning Guided Optimization of an Oral Microemulsion System: A Bayesian Optimization Approach
2026Open Access
EquiNet: Modeling Vapor-Liquid Equilibrium Using Simultaneous Neural-Network Predictions for Activity Coefficient and Vapor Pressure
2026Open Access
EquiNet: Modeling Vapor-Liquid Equilibrium Using Simultaneous Neural-Network Predictions for Activity Coefficient and Vapor Pressure
2025Open Access
EquiNet: Modeling Vapor-Liquid Equilibrium Using Simultaneous Neural-Network Predictions for Activity Coefficient and Vapor Pressure
2025Open Access
EquiNet: Modeling Vapor-Liquid Equilibrium Using Simultaneous Neural-Network Predictions for Activity Coefficient and Vapor Pressure
2025Open Access
Transitory sensitivity in automatic chemical kinetic mechanism analysis
International Journal of Chemical Kinetics·2024· 1 citedOpen Access
Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis
2024Open Access
Chemprop: A Machine Learning Package for Chemical Property Prediction
Journal of Chemical Information and Modeling·2023· 425 citedOpen Access
Autonomous, multiproperty-driven molecular discovery: from predictions to measurements and back
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Autonomous, multiproperty-driven molecular discovery: from predictions to measurements and back
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back
Science·2023· 127 cited
Chemprop: A Machine Learning Package for Chemical Property Prediction
2023· 10 citedOpen Access
Benchmark Data for Chemprop
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Benchmark Data for Chemprop
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Chemprop: A Machine Learning Package for Chemical Property Prediction
2023· 18 citedOpen Access
Chemprop: Machine Learning Package for Chemical Property Prediction
2023· 27 citedOpen Access
Benchmark Data for Chemprop
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
Characterizing Uncertainty in Machine Learning for Chemistry
Journal of Chemical Information and Modeling·2023· 71 citedOpen Access
Characterizing Uncertainty in Machine Learning for Chemistry
2023· 2 citedOpen Access
Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back
2023· 19 citedOpen Access
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Frequent Co-authors

William H. Green(20), Florence H. Vermeire(15), Esther Heid(11), Kevin P. Greenman(11), Haoyang Wu(11), Shih‐Cheng Li(9), Yunsie Chung(7), David Graff(7), Anshuman Mangalum(5), B. Paul Morgan(5), Jessica Hanley(5), K.M. Jecen(5), Brent A. Koscher(4), Richard B. Canty(4), Matthew A. McDonald(4), Camille Bilodeau(4), Wengong Jin(4), Brooke Jin(4), Travis Hart(4), Timothy Kulesza(4)