Shams Mehdi
I am a postdoctoral researcher working with Professor Olexandr Isayev at CMU. My research focuses on developing algorithms for machine-learned interatomic potentials and AI-accelerated molecular dynamics simulations for understanding molecular processes and solving the inverse design problem in drug discovery.
Research
My work sits at the interface of molecular dynamics simulations, machine learning, and interpretable AI. I build AI-integrated enhanced-sampling methods to study rare molecular events, develop machine-learned interatomic potentials, and design explainable-AI techniques that make black-box models transparent and trustworthy — with applications ranging from protein folding to RNA-targeted drug discovery.