
Charles McGill, Ph.D.
Assistant Professor VCU College of Engineering
- Richmond VA
Dr. McGill is an assistant professor researching computational chemistry and machine learning.
Biography
His interests are centered on using computational tools to investigate problems in the chemical world. His group uses machine learning tools, quantum chemistry, and mathematical modeling. They apply these tools to describe chemical phenomena and make predictions about their behavior in different contexts. His current research interests include using machine learning property models to predict chemical separation processes, incorporating uncertainty quantification into model predictions, and using machine learning to efficiently guide experiment selection.
Areas of Expertise
Education
Clemson University
BS
Chemical Engineering
2011
North Carolina State University
PhD
Chemical and Biomolecular Engineering
2019
MIT
Postdoc
Chemical Engineering
2022
Courses
CLSE 115: Introduction for Programming in Chemical and Life Science Engineering
Freshman level programming class. Core class in the CLSE undergraduate curriculum.
CLSE 572: AI/ML in Chemical and Life Science Engineering
Elective course for graduate students and senior undergraduate students. Offered annually.
CLSE 650: Quantitative Analysis in Chemical and Life Science Engineering
Graduate level course, focused on partial differential equation solutions and other mathematical tools. Core class in CLSE MS and PhD curriculum.
Selected Articles
Chemprop: A Machine Learning Package for Chemical Property Prediction
Journal of Chemical Information and ModelingEsther Heid, Kevin P. Greenman, Yunsie Chung, Shih-Cheng Li, David E. Graff, Florence H. Vermeire, Haoyang Wu, William H. Green, Charles J. McGill*
2023-12-26
Chemprop is an open source Python package for training machine learning models for chemical property prediction, made to be accessible for practitioners at a variety of experience levels with ML.