Richard Messerly
Computational Scientist
Knoxville, Tennessee, United States
Summary
👤
Senior🎓
Top SchoolRichard Messerly is a computational scientist with nine years of experience developing machine-learning interatomic potentials and applying molecular simulation and quantum chemistry at national labs. He trains models on large quantum mechanical datasets for diverse materials—actinides, explosives, metals, polymers, and aqueous salts—leveraging leadership-class supercomputing (currently Frontier at Oak Ridge). His work bridges advanced ML, ab initio dynamics, and Bayesian uncertainty quantification to accelerate force-field development and kinetic mechanism prediction. A BYU PhD in Chemical Engineering with a track record across NIST, NREL, and Los Alamos, he combines rigorous statistical methods with practical deployment on high-performance computing platforms. Notably, he has translated non-adiabatic surface-hopping dynamics into kinetic mechanisms and optimized reweighting schemes to speed parameter inference at scale.
9 years of coding experience
13 years of employment as a software developer
Doctor of Philosophy - PhD, Chemical Engineering, 4.0, Doctor of Philosophy - PhD, Chemical Engineering, 4.0 at Brigham Young University
English, Spanish, French, Portuguese, Italian
Github Skills (11)
chemistry6
quantum-chemistry4
ab-initio4
scientific-publications3
journal3
science3
latex2
golang1
academia1
molecular-simulation1
neural-network1
Programming languages (3)
Github contributions (5)
ramess101/MBAR_ITIC
Jul 2017 - Feb 2019
Contributions:135 pushes, 1 branch, 146 comments in 1 year 7 months
ramess101/JCED_FOMMS_Manuscript
Oct 2018 - Apr 2019
Contributions:2 PRs, 62 pushes, 1 branch in 5 months
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