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AI-coupled HPC Workflows


Aug 24, 2022
Shantenu Jha, Vincent R. Pascuzzi, Matteo Turilli


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Asynchronous Execution of Heterogeneous Tasks in AI-coupled HPC Workflows


Aug 23, 2022
Vincent R. Pascuzzi, Matteo Turilli, Shantenu Jha

* Submitted to 17th Workshop on Workflows in Support of Large-Scale Science 

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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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Achieving 100X faster simulations of complex biological phenomena by coupling ML to HPC ensembles


Apr 26, 2021
Alexander Brace, Hyungro Lee, Heng Ma, Anda Trifan, Matteo Turilli, Igor Yakushin, Todd Munson, Ian Foster, Shantenu Jha, Arvind Ramanathan


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Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers


Mar 04, 2021
Agastya P. Bhati, Shunzhou Wan, Dario Alfè, Austin R. Clyde, Mathis Bode, Li Tan, Mikhail Titov, Andre Merzky, Matteo Turilli, Shantenu Jha, Roger R. Highfield, Walter Rocchia, Nicola Scafuri, Sauro Succi, Dieter Kranzlmüller, Gerald Mathias, David Wifling, Yann Donon, Alberto Di Meglio, Sofia Vallecorsa, Heng Ma, Anda Trifan, Arvind Ramanathan, Tom Brettin, Alexander Partin, Fangfang Xia, Xiaotan Duan, Rick Stevens, Peter V. Coveney


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DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding


Sep 17, 2019
Hyungro Lee, Heng Ma, Matteo Turilli, Debsindhu Bhowmik, Shantenu Jha, Arvind Ramanathan


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