R01GM140090

OpenMM: Scalable Biomolecular Modeling, Simulation, and Machine Learning - Project Summary / Abstract

OpenMM [http://openmm.org] is the most widely-used open source GPU-accelerated framework for biomolecular modeling and simulation (>1300 citations, >270,000 downloads, >1M deployed instances). Its Python API makes it widely popular as both an application (for modelers) and a library (for developers), while its C/C++/Fortran bindings enable major legacy simulation packages to use OpenMM to provide high performance on modern hardware.

OpenMM has been used for probing biological questions that leverage the $14B global investment in structural data from the PDB at multiple scales, from detailed studies of single disease proteins to superfamily-wide modeling studies and large-scale drug development efforts in industry and academia.

Originally developed with NIH funding by the PandE Lab at Stanford, we aim to fully transition toward a community governance and sustainable development model and extend its capabilities to ensure OpenMM can power the next decade of biomolecular research.

To fully exploit the revolution in QM-level accuracy with machine-learning (ML) potentials, we will add plug-in support for ML models augmented by GPU-accelerated kernels, enabling transformative science with QM-level accuracy.

To enable high-productivity development of new ML models with training dataset sizes approaching 100 million molecules, we will develop a Python framework to enable OpenMM to be easily used within modern ML frameworks such as TensorFlow and PyTorch.

Together with continued optimizations to exploit inexpensive GPUs, these advances will power a transformation within biomolecular modeling and simulation, much as deep learning has transformed computer vision.

The Leland Stanford Junior University

NOT APPLICABLE

93.859 - Biomedical Research and Research Training

National Institute of General Medical Sciences (NIGMS) [HHS - NIH]

Stanford, California 94305 United States

Single Zip Code

Focused Technology Research and Development (R01 Clinical Trial Not Allowed) (PAR-22-127)

Amendment Since initial award the End Date has been extended from 03/31/25 to 05/31/29 and the total obligations have increased 638% from $426,294 to $3,145,949.