IIT Gandhinagar · Science at molecular scale
Molecular Computation and Design
We combine computation, statistical and AI models to understand and design molecular systems.
Explore our focusOur focus
From molecular understanding to predictive design
The Molecular Computation and Design Lab develops computational approaches that combine machine learning, statistical mechanics, molecular simulation, and quantum-mechanical calculations to uncover how molecular structure and dynamics determine function. We use these insights to predict, discover, and design molecules and materials for drug discovery, energy storage, and advanced computing.
Our research
Linear Algebra
Updates
Latest from the lab
All updates
00 / 00