DMI LAB

The Digital Molecular Innovation Lab

We are building an AI-powered molecular innovation lab that combines physics-based simulations with machine intelligence to discover and design the next generation of molecules, materials, and technologies for applications in energy, environment, and health. By integrating ab initio methods, molecular simulations, and generative and agentic AI, we accelerate scientific discovery, uncover molecular design principles, and translate fundamental insights into deployable solutions. We closely work with Prescience Insilico.

Our research spans:

• Accelerating discovery of molecules and materials:
• CO₂ capture, conversion, and sustainable chemical processes
• Polymer and Surfactant
• Environmentally benign refrigerants with low Global Warming Potential (GWP)
• Advanced electrolyzer membranes and functional materials
• Catalysis
• Supercooled liquids, nucleation, and phase transformations
• Agentic AI platforms and software tools for materials and drug discovery

Beyond fundamental research, we are committed to translating science into impact through the development of innovative technologies, with current efforts focused on soil health diagnostics and precision agriculture, and AI-enabled cancer detection and diagnostics.