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 (200)
colorize10
visual-studio10
printing10
academia10
editor10
latex10
boost10
electron10
typescript10
vscode-extension10
java10
remote-development10
vscode10
compile10
visual-studio-code10
Programming languages (17)
Github contributions (5)
tautomer/mcmc
Oct 2016 - Dec 2020
Contributions:2 releases, 66 pushes, 5 branches in 4 years 2 months
tautomer/hippynn
Mar 2022 - Dec 2024
python library for atomistic machine learning
Contributions:2 PRs, 126 pushes, 28 branches in 2 years 9 months
python-librarypythonmachine-learningatomistic
Find and Hire Top DevelopersWe’ve analyzed the programming source code of over 60 million software developers on GitHub and scored them by 50,000 skills. Sign-up on Prog,AI to search for software developers.