Cheng-han Li
Postdoctoral Researcher at Los Alamos National Laboratory
Santa Fe, New Mexico, United States
Summary
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Senior🎓
Top SchoolCheng-han Li is a Process Engineer and computational chemist with nine years of experience applying molecular dynamics, electronic structure calculations, and machine learning to discover redox-active polymers and singlet fission/triplet–triplet annihilation molecules. He has developed high-throughput virtual screening and generative design pipelines, integrated quantum chemistry packages (Q-Chem, Gaussian, ORCA) with ML workflows, and built production-grade tools for large-scale MD on AI hardware at Los Alamos. His work spans code optimization (Fortran/Python), novel ML-driven interatomic potentials, and a Triton-based Coulomb solver, reflecting a rare blend of theory, simulation, and software engineering. Based in Santa Fe and holding a PhD from Texas A&M, he also maintains databases and Django tooling for automated screening and has led the SEDACS open-source effort to scale complex chemistry simulations.
9 years of coding experience
7 years of employment as a software developer
Bachelor of Science - BS, Chemistry, Bachelor of Science - BS, Chemistry at National Taiwan UniversityDoctor of Philosophy - PhD, Chemistry, Doctor of Philosophy - PhD, Chemistry at Texas A&M University
Chinese, English, Mandarin, Japanese
Github Skills (32)
materials-informatics10
plugin10
tsne10
chemistry10
nvidia10
quantum-computing10
quantum-chemistry9
simulation9
minecraft9
python9
gpu9
cudnn9
cuda8
energy8
ase8
Programming languages (4)
Github contributions (5)
MoleOrbitalHybridAnalyst/mdtools
Jan 2018 - Dec 2022
Contributions:166 commits, 147 pushes, 6 branches in 4 years 11 months
MoleOrbitalHybridAnalyst/libpdb
Oct 2017 - Sep 2019
Contributions:124 pushes, 4 branches in 1 year 11 months
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