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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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Detecting Label Noise via Leave-One-Out Cross-Validation

Mar 28, 2021
Yu-Hang Tang, Yuanran Zhu, Wibe A. de Jong

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Prediction of Atomization Energy Using Graph Kernel and Active Learning

Oct 18, 2018
Yu-Hang Tang, Wibe A. de Jong

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