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3D Convolutional Neural Networks for Dendrite Segmentation Using Fine-Tuning and Hyperparameter Optimization



Jim James , Nathan Pruyne , Tiberiu Stan , Marcus Schwarting , Jiwon Yeom , Seungbum Hong , Peter Voorhees , Ben Blaiszik , Ian Foster


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



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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AI- and HPC-enabled Lead Generation for SARS-CoV-2: Models and Processes to Extract Druglike Molecules Contained in Natural Language Text



Zhi Hong , J. Gregory Pauloski , Logan Ward , Kyle Chard , Ben Blaiszik , Ian Foster

* 17 single-column pages, 6 figures, and 6 tables 

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Confluence of Artificial Intelligence and High Performance Computing for Accelerated, Scalable and Reproducible Gravitational Wave Detection



E. A. Huerta , Asad Khan , Xiaobo Huang , Minyang Tian , Maksim Levental , Ryan Chard , Wei Wei , Maeve Heflin , Daniel S. Katz , Volodymyr Kindratenko , Dawei Mu , Ben Blaiszik , Ian Foster

* 17 pages, 5 figures 

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HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data



Sutanay Choudhury , Jenna A. Bilbrey , Logan Ward , Sotiris S. Xantheas , Ian Foster , Joseph P. Heindel , Ben Blaiszik , Marcus E. Schwarting

* Machine Learning and the Physical Sciences Workshop at the 34th Conference on Neural Information Processing Systems (NeurIPS) 

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Towards Online Steering of Flame Spray Pyrolysis Nanoparticle Synthesis



Maksim Levental , Ryan Chard , Joseph A. Libera , Kyle Chard , Aarthi Koripelly , Jakob R. Elias , Marcus Schwarting , Ben Blaiszik , Marius Stan , Santanu Chaudhuri , Ian Foster


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



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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Machine Learning Prediction of Accurate Atomization Energies of Organic Molecules from Low-Fidelity Quantum Chemical Calculations



Logan Ward , Ben Blaiszik , Ian Foster , Rajeev S. Assary , Badri Narayanan , Larry Curtiss


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DLHub: Model and Data Serving for Science



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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