Charles McGill, Ph.D.
Assistant Professor | VCU College of Engineering
Richmond, VA, UNITED STATES
Dr. McGill is an assistant professor researching computational chemistry and machine learning.
Links (2)
Biography
Chas McGill is an Assistant Professor in Chemical and Life Science Engineering at Virginia Commonwealth University. Chas obtained his PhD from North Carolina State University, studying under Professor Phil Westmoreland to develop elementary kinetic mechanisms using computational chemistry. He continued his study in his postdoc appointment at MIT working in the Bill Green group, developing methods for Machine Learning chemical property prediction. As part of this work, he was a lead developer for the Chemprop software package, which supports the training of ML chemical property prediction models. Prior to his graduate study, he worked at Corning Incorporated as a senior development engineer in Corning's optical fiber division.
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 (4)
Computational Chemistry
Chemical Property Prediction
Machine Learning
Kinetics
Education (3)
Clemson University: BS, Chemical Engineering 2011
North Carolina State University: PhD, Chemical and Biomolecular Engineering 2019
MIT: Postdoc, Chemical Engineering 2022
Courses (3)
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 (1)
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.
