Title
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Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 19 23 0 24 Nov 2020
Discovering Synergistic Drug Combinations for COVID with Biological Bottleneck Models Wengong Jin Regina Barzilay Tommi Jaakkola 19 4 0 09 Nov 2020
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Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 17 3 0 24 Oct 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 37 389 0 19 Oct 2020
Gaussian Process Molecule Property Prediction with FlowMO Henry B. Moss Ryan-Rhys Griffiths 21 23 0 02 Oct 2020
Deep Learning in Protein Structural Modeling and Design Wenhao Gao S. Mahajan Jeremias Sulam Jeffrey J. Gray 29 159 0 16 Jul 2020
OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features Zhuoran Qiao Matthew Welborn Anima Anandkumar F. Manby Thomas F. Miller AI4CE 24 214 0 15 Jul 2020
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 30 13 0 28 Jun 2020
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
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 27 90 0 12 Jun 2020
Adaptive Invariance for Molecule Property Prediction Wengong Jin Regina Barzilay Tommi Jaakkola 13 7 0 05 May 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 30 2,652 0 02 May 2020
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
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 24 49 0 24 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 19 167 0 19 Feb 2020
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
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,340 0 12 Feb 2018
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 242 1,780 0 02 Mar 2017
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