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Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing
[article]
2021
arXiv
pre-print
Preserved Fulltext
Methods that use machine learning (ML) to create proxy models of simulations show particular promise for guiding ensembles but are challenging to deploy because of the need to coordinate dynamic mixes ...
of simulation and learning tasks. ...
CONCLUSIONS We introduced Colmena, an open-source Python library for machine-learning-based steering of ensemble computations on HPC systems. ...
arXiv:2110.02827v1
fatcat:fp5lul5j3bcivjzy5qfvwxzxoe
ExaWorks: Workflows for Exascale
[article]
2021
arXiv
pre-print
Preserved Fulltext
A copy of this work was available on the public web and has been preserved in the Wayback Machine. The capture dates from 2021; you can also visit the original URL.
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Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. ...
Furthermore, we discuss how our project is working with the workflows community, large computing facilities as well as HPC platform vendors to sustainably address the requirements of workflows at the exascale ...
We thank Rafael Ferreira da Silva and Henri Casanova of the Workflows-RI project for partnering to organize community summits. ...
arXiv:2108.13521v1
fatcat:y4qe4oxscbfhhkgydqz7lft3cq
Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations
[article]
2022
arXiv
pre-print
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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.
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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 ...
Acknowledgements: This article reports on work supported by the Exascale Computing Project ( ...
arXiv:2104.04797v5
fatcat:vd6l3vyx2ngjtjv7wbdorqcgyu