About

I'm Tubhyam Karthikeyan, a computational chemist and machine learning researcher at ICT Mumbai. I work at the intersection of chemistry, mathematics, and AI — building tools that help scientists understand molecular behavior.

My current research focuses on the spectral inverse problem: can you determine a molecule's structure from its vibrational spectrum? I'm developing the theoretical framework (group-theoretic identifiability) and the ML models (symmetry-aware transformers) to answer this question.

When I'm not doing research, I build open-source Python libraries for spectroscopy, create interactive browser-based simulations, and write about what I learn.