Pengfei Cai
Graduate Research Assistant
Cambridge, Massachusetts, United States
Summary
👤
Senior🎓
Top SchoolPengfei Cai is a PhD candidate at MIT with eight years of multidisciplinary experience applying generative models and differentiable simulations to materials discovery, including degradable thermoset plastics under Rafael Gomez-Bombarelli. He blends deep learning (GNNs, generative models) with quantum chemistry, Bayesian optimization, and experimental validation from prior work at NUS and A*STAR, driving projects from virtual screening to lab synthesis. Pengfei has entrepreneurial chops—co-founding TinyJobs and sgTuitions and launching user-facing products and GUIs—plus brief industry experience building large recommendation models at TikTok. Based in Cambridge, MA, he focuses on “AI for science,” translating advanced ML into tangible materials insights and prototypes, and often pairs simulation differentiability with generative modeling to accelerate discovery in ways not obvious from titles alone.
8 years of coding experience
5 years of employment as a software developer
Doctor of Philosophy - PhD, Computational Materials Science and Engineering, Doctor of Philosophy - PhD, Computational Materials Science and Engineering at Massachusetts Institute of TechnologyA Levels, Physics, Semiconductor Physics, Chemistry, Mathematics, Geography, A Levels, Physics, Semiconductor Physics, Chemistry, Mathematics, Geography at Dunman High SchoolBachelor's Degree, Materials Science and Engineering, Highest Distinction, Bachelor's Degree, Materials Science and Engineering, Highest Distinction at National University of Singapore
Github Skills (34)
quantum-chemistry10
drug-discovery10
biology10
chemistry10
discovery10
deep-learning9
science9
effort7
cheminformatics7
materials-informatics6
toolbox6
active-learning5
machine-learning-algorithms5
machine-learning5
python5
Programming languages (7)
Github contributions (5)
cpfpengfei/Dining-Hall-nCoV-Regulation-Bot
Feb 2020 - Nov 2022
An effort to reduce potential community spread during COVID-19 outbreak
Contributions:74 commits, 3 PRs, 62 pushes in 2 years 9 months
effortoutbreakspread
cpfpengfei/cpfpengfei
Sep 2021 - Oct 2024
Contributions:4 pushes, 1 branch in 3 years 1 month
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