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Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks


Nov 30, 2021
Carter Knutson, Mridula Bontha, Jenna A. Bilbrey, Neeraj Kumar


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Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks


Jun 24, 2021
Michael Hunter Ashby, Jenna A. Bilbrey

* 11 pages, 4 figures 

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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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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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