Amit Gupta
Postdoctoral Researcher at University of Minnesota
Minneapolis, Minnesota, United States
Summary
👤
Senior🎓
Top SchoolAmit Gupta is a postdoctoral researcher based in Minneapolis with a decade of experience at the intersection of molecular dynamics, machine learning, and applied mathematics. He applies C++ and Python to develop ML-driven models for chemical and materials simulations, translating theoretical physical chemistry from his PhD at IISc into practical computational tools. His career spans research roles at IISc, TIFR, and the University of Minnesota where he has focused on bringing data-driven approaches to molecular-scale problems. Known for bridging rigorous theory with scalable code, he combines deep domain expertise in inorganic/physical chemistry with hands-on software development to accelerate predictive simulation workflows.
10 years of coding experience
3 years of employment as a software developer
Doctor of Philosophy, Physical Chemistry, Doctor of Philosophy, Physical Chemistry at Indian Institute of ScienceIndian Institute of Technology Roorkee
Github Skills (123)
python10
deep-learning10
neural-network10
tensorflow10
simulation10
machine-learning10
enzyme10
gradient9
ml9
high-performance9
systems-biology9
symmetry9
differentiation9
computational-biology9
cpp9
Programming languages (9)
Github contributions (5)
ipcamit/kliff
Dec 2022 - Apr 2025
KIM-based Learning-Integrated Fitting Framework (KLIFF).
Contributions:116 pushes, 20 branches, 16 comments in 2 years 3 months
fittingkimmachine-learningintegrated
ipcamit/colabfit-model-driver
Jul 2022 - Jan 2023
Contributions:64 commits, 48 pushes, 8 branches in 5 months
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