Title
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Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 21 25 0 18 Jun 2020
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GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 36 208 0 09 Jun 2020
Multi-View Graph Neural Networks for Molecular Property Prediction Hehuan Ma Yatao Bian Yu Rong Wenbing Huang Tingyang Xu Wei-yang Xie Geyan Ye Junzhou Huang 21 44 0 17 May 2020
Adaptive Invariance for Molecule Property Prediction Wengong Jin Regina Barzilay Tommi Jaakkola 13 7 0 05 May 2020
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DeepPurpose: a Deep Learning Library for Drug-Target Interaction Prediction Kexin Huang Tianfan Fu Lucas Glass Marinka Zitnik Cao Xiao Jimeng Sun VLM 27 17 0 19 Apr 2020
Autonomous discovery in the chemical sciences part II: Outlook Connor W. Coley Natalie S. Eyke K. Jensen 29 171 0 30 Mar 2020
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AMPL: A Data-Driven Modeling Pipeline for Drug Discovery Amanda J. Minnich K. McLoughlin Margaret J. Tse Jason Deng Andrew Weber ... Bharath Ramsundar T. Rush Stacie Calad-Thomson J. Brase Jonathan E. Allen 24 68 0 13 Nov 2019
Deep Learning for Automated Classification and Characterization of Amorphous Materials K. Swanson Shubhendu Trivedi Joshua Lequieu Kyle Swanson Risi Kondor 24 37 0 10 Sep 2019
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