Shih-cheng Li
Cambridge, Massachusetts, United States
Summary
🤩
Rockstar🎓
Top SchoolShih-cheng Li is a computational chemist and machine learning engineer with a PhD from National Taiwan University and postdoctoral experience at MIT, specializing in generative AI for drug discovery and uncertainty-aware molecular property prediction. Over six years he has built and maintained production-ready cheminformatics platforms, led development of Chemprop extensions, and implemented denoising 3D graph neural networks and UQ methods for chemical property models. He has hands-on experience with high-throughput quantum calculations, quantum annealing for reaction optimization, and ML model deployment on AWS, bridging simulation and experimental datasets. Frustrated by organizational friction slowing innovation, he is now focused on creating agile, transparent tools that accelerate scientific decision-making in drug discovery and materials design.
6 years of coding experience
1 year of employment as a software developer
Doctor of Philosophy - PhD, Chemical Engineering, Doctor of Philosophy - PhD, Chemical Engineering at National Taiwan UniversityVisiting Student, Chemical Engineering, Visiting Student, Chemical Engineering at Massachusetts Institute of TechnologyBachelor's degree, Chemical Engineering, Bachelor's degree, Chemical Engineering at National Tsing Hua University
Chinese, English
Github Skills (37)
drug-discovery10
python10
kinetics10
machine-learning10
chemistry10
message-passing10
thermodynamics10
neural-network10
reaction9
automation9
ape8
ai8
computational-chemistry8
artificial-intelligence8
quantum-chemistry8
Programming languages (4)
Github contributions (5)
shihchengli/chemprop
Aug 2022 - Sep 2025
Message Passing Neural Networks for Molecule Property Prediction
Contributions:337 pushes, 106 branches in 3 years 1 month
property-predictionpredictiondeep-learningneural-message-passingmolecule
shihchengli/RMG-Py
Feb 2023 - Jul 2025
Python version of the amazing Reaction Mechanism Generator (RMG).
Contributions:2 pushes in 2 years 5 months
mechanismpythonreactionrmgpython-version
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