Aadhyaa Gauli
Computer Science
Research Topic: Accelerating Chemical Discovery: Using GPU-Powered Simulations to Capture Rare Molecular Events
Research Poster Located in the Neighborhood Engagement Centers
Research Summary:
Aadhyaa's research involved developing a powerful, graphics processing unit (GPU) accelerated computing framework that combines advanced "weighted-ensemble" sampling with quantum mechanical simulations. By pairing this sampling strategy with high-performance GPU acceleration, it drastically reduces the time and cost required to compute complex electronic structures. This integrated approach allows people to resolve precise reaction pathways, structural changes, and chemical rates for processes previously too slow to simulate, ultimately expanding the scope of how computers can model complex chemistry and targeted drug discovery.
