Shams Mehdi
I am a postdoctoral associate in the Kulik group at MIT, working with Professor Heather Kulik. My research uses neural network potentials (NNPs), generative transition state modeling, and enhanced sampling to study RNA–lipid interactions.
Currently at
Kulik Group · MIT Chemical Engineering
hjkgrp.mit.edu ↗
Research
My work sits at the interface of molecular simulation, machine learning, and quantum chemistry. At MIT I develop neural network potentials, generative transition state models, and enhanced-sampling methods to study RNA–lipid interactions.
Previously I built machine-learned interatomic potentials and uncertainty-quantification methods in the Isayev group at CMU, and during my PhD I developed AI-integrated enhanced-sampling techniques and explainable-AI methods that make black-box models transparent and trustworthy — with applications from protein folding to RNA-targeted drug discovery.