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Austin Clyde

Division of Data Science and Learning, Argonne National Laboratory, Argonne, IL, USA, Department of Computer Science, The University of Chicago, Chicago, IL, USA

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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Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery


Jun 20, 2021
Yulun Wu, Nicholas Choma, Andrew Chen, Mikaela Cashman, Érica T. Prates, Manesh Shah, Verónica G. Melesse Vergara, Austin Clyde, Thomas S. Brettin, Wibe A. de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown


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Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds


Mar 11, 2021
Austin Clyde, Arvind Ramanathan, Rick Stevens


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Learning Curves for Drug Response Prediction in Cancer Cell Lines


Nov 25, 2020
Alexander Partin, Thomas Brettin, Yvonne A. Evrard, Yitan Zhu, Hyunseung Yoo, Fangfang Xia, Songhao Jiang, Austin Clyde, Maulik Shukla, Michael Fonstein, James H. Doroshow, Rick Stevens

* 14 pages, 7 figures 

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Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models


Jun 01, 2020
Austin Clyde, Xiaotian Duan, 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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A Systematic Approach to Featurization for Cancer Drug Sensitivity Predictions with Deep Learning


May 04, 2020
Austin Clyde, Tom Brettin, Alexander Partin, Maulik Shaulik, Hyunseung Yoo, Yvonne Evrard, Yitan Zhu, Fangfang Xia, Rick Stevens


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