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Optimal Decision Making in High-Throughput Virtual Screening Pipelines


Sep 23, 2021
Hyun-Myung Woo, Xiaoning Qian, Li Tan, Shantenu Jha, Francis J. Alexander, Edward R. Dougherty, Byung-Jun Yoon


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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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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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Learning Everywhere: A Taxonomy for the Integration of Machine Learning and Simulations


Oct 13, 2019
Geoffrey Fox, Shantenu Jha

* 15th International Conference eScience 2019, September 24-27, 2019, San Diego, California, 

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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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Understanding ML driven HPC: Applications and Infrastructure


Sep 05, 2019
Geoffrey Fox, Shantenu Jha

* Invited talk to "Visionary Track" at IEEE eScience 2019 

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Learning Neural Markers of Schizophrenia Disorder Using Recurrent Neural Networks


Dec 01, 2017
Jumana Dakka, Pouya Bashivan, Mina Gheiratmand, Irina Rish, Shantenu Jha, Russell Greiner

* To be published as a workshop paper at NIPS 2017 Machine Learning for Health (ML4H) 

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