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Colmena: Scalable Machine-Learning-Based Steering of Ensemble Simulations for High Performance Computing


Oct 06, 2021
Logan Ward, Ganesh Sivaraman, J. Gregory Pauloski, Yadu Babuji, Ryan Chard, Naveen Dandu, Paul C. Redfern, Rajeev S. Assary, Kyle Chard, Larry A. Curtiss, Rajeev Thakur, Ian Foster

* camera-ready version for ML in HPC Environments 2021 

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Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening


Jun 30, 2021
Austin Clyde, Thomas Brettin, Alexander Partin, Hyunseung Yoo, Yadu Babuji, Ben Blaiszik, Andre Merzky, Matteo Turilli, Shantenu Jha, Arvind Ramanathan, Rick Stevens


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Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release


May 28, 2020
Yadu Babuji, Ben Blaiszik, Tom Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Ian Foster, Zhi Hong, Shantenu Jha, Zhuozhao Li, Xuefeng Liu, Arvind Ramanathan, Yi Ren, Nicholaus Saint, Marcus Schwarting, Rick Stevens, Hubertus van Dam, Rick Wagner

* 11 pages, 5 figures 

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DLHub: Model and Data Serving for Science


Nov 27, 2018
Ryan Chard, Zhuozhao Li, Kyle Chard, Logan Ward, Yadu Babuji, Anna Woodard, Steve Tuecke, Ben Blaiszik, Michael J. Franklin, Ian Foster

* 10 pages, 8 figures, conference paper 

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