NSF Award to Support Uncertainty-Driven AI for Drug Discovery

We are grateful to the National Science Foundation for supporting our work through the Division of Chemistry. The collaborative project, Adaptive Uncertainty-Driven AI for Drug Discovery: A Conformal Prediction-Simulation Loop Approach, will run from 2026 to 2029.

The award will support our efforts to couple conformal prediction with molecular simulation, so that AI models used in drug discovery can report calibrated uncertainty and direct computational effort where it is most needed.