Rahul Sheshanarayana

I am a PhD candidate in the Systems Engineering program at Cornell University, a member of the PEESE Lab, advised by Prof. Fengqi You. My research sits at the intersection of machine learning and computational chemistry, with a focus on sustainable molecular design and PFAS remediation.

I develop generative models, scalable ML frameworks, and molecular simulation tools to address challenges in sustainability and materials science. Recent projects include a bond dissociation energy (BDE)-conditioned transformer for inverse radical design and knowledge distillation methods for molecular property prediction. I hold an MS in Chemical Engineering from Cornell University and a bachelor’s from IIT Roorkee.

My work has appeared in Advanced Science, Nature Communications, J. Chem. Inf. Model., and other leading journals, with multiple journal covers and an Editor’s Pick. See my publications and projects for more.