This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) provides $556,697 to the University of Colorado Boulder to improve approaches for predicting molecular crystal properties using generative modeling techniques. The project, led by Professor Michael Shirts, aims to develop machine learning models that can accurately explore molecular conformational ensembles and estimate the thermodynamics of small molecule crystals. This research is vital for advancing pharmaceutical development, as most drugs are distributed in crystalline form. The project will also contribute open-source software, tutorials, and educational resources to support the broader computational molecular science community. The award period runs from August 1, 2024, to July 31, 2027.
Mod # | Description | Reason For Modification | Federal Obligation (Click to sort descending) | Date (Click to sort ascending) |
|---|---|---|---|---|
| Not listed | $556.7k | 7/29/24 |