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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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Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates


May 07, 2021
Jenna Bilbrey, Logan Ward, Sutanay Choudhury, Neeraj Kumar, Ganesh Sivaraman

* Published at ICLR 2021 Workshop on Machine Learning for Preventing and Combating Pandemics 
* arXiv admin note: substantial text overlap with arXiv:2102.04977 

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Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19


Feb 09, 2021
Logan Ward, Jenna A. Bilbrey, Sutanay Choudhury, Neeraj Kumar, Ganesh Sivaraman


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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


Jan 12, 2021
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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HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data


Nov 30, 2020
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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IRNet: A General Purpose Deep Residual Regression Framework for Materials Discovery


Jul 07, 2019
Dipendra Jha, Logan Ward, Zijiang Yang, Christopher Wolverton, Ian Foster, Wei-keng Liao, Alok Choudhary, Ankit Agrawal

* 9 pages, under publication at KDD'19 

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


Jun 07, 2019
Logan Ward, Ben Blaiszik, Ian Foster, Rajeev S. Assary, Badri Narayanan, Larry Curtiss


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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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