A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2022; you can also visit the original URL.
The file type is application/pdf
.
Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations
[article]
2022
arXiv
pre-print
Machine learning (ML)-based steering can improve the performance of ensemble-based simulations by allowing for online selection of more scientifically meaningful computations. We present DeepDriveMD, a framework for ML-driven steering of scientific simulations that we have used to achieve orders-of-magnitude improvements in molecular dynamics (MD) performance via effective coupling of ML and HPC on large parallel computers. We discuss the design of DeepDriveMD and characterize its performance.
arXiv:2104.04797v5
fatcat:vd6l3vyx2ngjtjv7wbdorqcgyu