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Found 2 papers, 1 papers with code
Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations
The results establish DeepDriveMD as a high-performance framework for ML-driven HPC simulation scenarios, that supports diverse MD simulation and ML back-ends, and which enables new scientific insights by improving the length and time scales accessible with current computing capacity.
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding
Our study provides a quantitative basis to understand how DL driven MD simulations, can lead to effective performance gains and reduced times to solution on supercomputing resources.
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