Xinyu Li
Postdoctoral Research Associate
Adelaide, South Australia
Summary
👤
Senior🎓
Top SchoolXinyu Li is a postdoctoral research associate blending eight years of interdisciplinary expertise in machine learning and computational chemistry to accelerate renewable-energy materials discovery and drug design. Based in Adelaide, she develops ML-driven computational methods—such as AI force fields and molecular docking tools—to tackle challenges from CO2 capture to hydrogen production and battery chemistry. Her background spans PhD-level computer science work and advanced degrees in renewable energy from institutions including MINES ParisTech, giving her a rare combination of algorithmic rigor and domain knowledge in energy materials. Notably, she translates academic research into applied tooling for materials screening and computer-aided drug design, bridging theory and deployable computational workflows.
8 years of coding experience
1 year of employment as a software developer
Doctor of Philosophy - PhD, Computer Science, Doctor of Philosophy - PhD, Computer Science at University of NewcastleMaster of Engineering - MEng, Renewable Energy Science and Engineering, Master of Engineering - MEng, Renewable Energy Science and Engineering at Huazhong University of Science and TechnologyBachelor of Engineering - BE, Renewable Energy Science and Engineering, Bachelor of Engineering - BE, Renewable Energy Science and Engineering at Central South UniversityMaster of Science - MS, Renewable Energy, Master of Science - MS, Renewable Energy at MINES ParisTech
Chinese, English
Github Skills (42)
biology9
python9
materials-informatics9
machine-learning9
science9
drug-discovery8
pymatgen8
statistics8
simulations8
density-functional-theory8
quantum-chemistry8
quantum-mechanics8
data-science7
simulation7
chemical-engineering7
Programming languages (5)
Github contributions (5)
lixinyuu/lixinyuu.github.io
Mar 2020 - Jun 2026
Contributions:10 pushes, 4 branches in 6 years 4 months
lixinyuu/sklearn-pso
Mar 2020 - Sep 2020
Contributions:24 commits, 20 pushes, 1 branch in 6 months
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