Xinyang Li
Associate Scientist
Rahway, New Jersey, United States
Summary
👤
Senior🎓
Top SchoolXinyang Li is an Associate Scientist and theoretical chemist with 10 years of experience combining molecular dynamics, high-performance computing, and software development to tackle complex chemical problems. He developed physics-informed deep neural networks for excited-state nonadiabatic dynamics and implemented an excited-state module in the hippynn package, bridging quantum calculations and PyTorch-based ML. His work at Los Alamos included orchestrating open-source projects, automated documentation pipelines, and asynchronous hyperparameter tuning with Ray and Ax, showing both research depth and reproducible engineering. Earlier academic work produced highly cited research on nuclear quantum effects and polariton chemistry using ab initio MD and enhanced sampling across millions of CPU hours. Now at Merck and seeking research scientist roles in machine learning for chemistry, he brings a rare blend of domain expertise, production-minded ML engineering, and community-driven open-source practice. Outside work he’s a hands-on tinkerer—homelabbing and 3D printing—that often informs practical tooling and experimental workflows.
10 years of coding experience
9 years of employment as a software developer
Bachelor of Science - BS, Chemistry, Bachelor of Science - BS, Chemistry at Wuhan UniversityDoctor of Philosophy - PhD, Theoretical Chemistry, Doctor of Philosophy - PhD, Theoretical Chemistry at University of Rochester
Stackoverflow
1reputation
0reached
1answer
0questions
Github Skills (183)
ubuntu10
install-script10
home-assistant10
debian10
editor10
latex10
proxmox10
electron10
typescript10
remote-development10
vscode10
windows-subsystem-for-linux10
visual-studio-code10
microsoft10
javafx10
Programming languages (22)
Github contributions (5)
tautomer/immich-in-lxc
Mar 2025 - Jul 2026
Install Immich in LXC with optional CUDA support
Contributions:179 pushes, 8 branches, 17 tags in 1 year 3 months
cudalxc
tautomer/mcmc
Oct 2016 - Dec 2020
Contributions:2 releases, 66 pushes, 5 branches in 4 years 2 months
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