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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
A Survey of Deep Learning for Scientific Discovery M. Raghu Erica Schmidt OOD AI4CE 182 123 0 26 Mar 2020
Bridging the Gap Between Spectral and Spatial Domains in Graph Neural Networks M. Balcilar G. Renton Pierre Héroux Benoit Gaüzère Sébastien Adam P. Honeine 70 60 0 26 Mar 2020
End-to-End Entity Classification on Multimodal Knowledge Graphs W. X. Wilcke Peter Bloem Victor de Boer R. V. Veer F. V. Harmelen 71 25 0 25 Mar 2020
ProGraML: Graph-based Deep Learning for Program Optimization and Analysis Chris Cummins Zacharias V. Fisches Tal Ben-Nun Torsten Hoefler Hugh Leather 177 59 0 23 Mar 2020
Distilling Knowledge from Graph Convolutional Networks Yiding Yang Jiayan Qiu Xiuming Zhang Dacheng Tao Xinchao Wang 239 233 0 23 Mar 2020
Probabilistic Dual Network Architecture Search on Graphs Yiren Zhao Duo Wang Xitong Gao Robert D. Mullins Pietro Lio M. Jamnik GNN AI4CE 108 27 0 21 Mar 2020
Scattering GCN: Overcoming Oversmoothness in Graph Convolutional Networks Yimeng Min Frederik Wenkel Guy Wolf GNN 151 114 0 18 Mar 2020
A Dynamic Reduction Network for Point Clouds L. Gray T. Klijnsma Shamik Ghosh 3DPC GNN 75 9 0 18 Mar 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 61 7 0 17 Mar 2020
Collaborative Motion Prediction via Neural Motion Message Passing Yue Hu Siheng Chen Ya Zhang Xiao Gu 66 105 0 14 Mar 2020
Evaluating Logical Generalization in Graph Neural Networks Koustuv Sinha Shagun Sodhani Joelle Pineau William L. Hamilton NAI AI4CE 101 23 0 14 Mar 2020
Automating Botnet Detection with Graph Neural Networks Jiawei Zhou Zhiying Xu Alexander M. Rush Minlan Yu GNN 64 73 0 13 Mar 2020
Adaptive Graph Convolutional Network with Attention Graph Clustering for Co-saliency Detection Kaihua Zhang Tengpeng Li Shiwen Shen Bo Liu Jin Chen Qingshan Liu 94 97 0 13 Mar 2020
Learning Algebraic Multigrid Using Graph Neural Networks Ilay Luz Meirav Galun Haggai Maron Ronen Basri I. Yavneh 74 71 0 12 Mar 2020
Learning Diverse Fashion Collocation by Neural Graph Filtering Xin Liu Yongbin Sun Ziwei Liu Dahua Lin 99 26 0 11 Mar 2020
Hierarchical Human Parsing with Typed Part-Relation Reasoning Wenguan Wang Hailong Zhu Jifeng Dai Yanwei Pang Jianbing Shen Ling Shao 190 106 0 10 Mar 2020
A Survey on The Expressive Power of Graph Neural Networks Ryoma Sato 396 173 0 09 Mar 2020
Reinforcement Learning for Combinatorial Optimization: A Survey Nina Mazyavkina S. Sviridov Sergei Ivanov Evgeny Burnaev 142 627 0 07 Mar 2020
Neural Operator: Graph Kernel Network for Partial Differential Equations Zong-Yi Li Nikola B. Kovachki Kamyar Azizzadenesheli Burigede Liu K. Bhattacharya Andrew M. Stuart Anima Anandkumar 215 753 0 07 Mar 2020
Natural Language QA Approaches using Reasoning with External Knowledge Chitta Baral Pratyay Banerjee Kuntal Kumar Pal Arindam Mitra LRM 51 5 0 06 Mar 2020
Teaching Temporal Logics to Neural Networks Christopher Hahn Frederik Schmitt Jens U. Kreber M. Rabe Bernd Finkbeiner NAI 109 67 0 06 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 151 881 0 06 Mar 2020
PushNet: Efficient and Adaptive Neural Message Passing Julian Busch Jiaxing Pi T. Seidl GNN 93 12 0 04 Mar 2020
Neural Enhanced Belief Propagation on Factor Graphs Victor Garcia Satorras Max Welling 151 96 0 04 Mar 2020
Benchmarking Graph Neural Networks Vijay Prakash Dwivedi Chaitanya K. Joshi Anh Tuan Luu T. Laurent Yoshua Bengio Xavier Bresson 639 957 0 02 Mar 2020
EvoNet: A Neural Network for Predicting the Evolution of Dynamic Graphs Changmin Wu Giannis Nikolentzos Michalis Vazirgiannis GNN 318 10 0 02 Mar 2020
Ego-based Entropy Measures for Structural Representations George Dasoulas Giannis Nikolentzos Kevin Scaman Aladin Virmaux Michalis Vazirgiannis 48 4 0 01 Mar 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 196 49 0 27 Feb 2020
Bridging the Gap between Spatial and Spectral Domains: A Survey on Graph Neural Networks Zhiqian Chen Fanglan Chen Lei Zhang Taoran Ji Kaiqun Fu Liang Zhao Feng Chen Lingfei Wu Charu Aggarwal Chang-Tien Lu 87 46 0 27 Feb 2020
Assessing Graph-based Deep Learning Models for Predicting Flash Point Xiaoyu Sun Nathaniel J. Krakauer A. Politowicz Wei-Ting Chen Qiying Li ... Xianjia Shao Alfred Sunaryo Mingren Shen James Wang D. Morgan 28 22 0 26 Feb 2020
Generalizing Convolutional Neural Networks for Equivariance to Lie Groups on Arbitrary Continuous Data Marc Finzi Samuel Stanton Pavel Izmailov A. Wilson 138 324 0 25 Feb 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 113 50 0 24 Feb 2020
Adaptive Propagation Graph Convolutional Network Indro Spinelli Simone Scardapane A. Uncini GNN 104 79 0 24 Feb 2020
Memory-Based Graph Networks Amir Hosein Khas Ahmadi Kaveh Hassani Parsa Moradi Leo Lee Q. Morris GNN 161 91 0 21 Feb 2020
Learning to Simulate Complex Physics with Graph Networks Alvaro Sanchez-Gonzalez Jonathan Godwin Tobias Pfaff Rex Ying J. Leskovec Peter W. Battaglia PINN AI4CE 152 1,107 0 21 Feb 2020
Set2Graph: Learning Graphs From Sets Hadar Serviansky Nimrod Segol Jonathan Shlomi Kyle Cranmer Eilam Gross Haggai Maron Y. Lipman PINN GNN 142 35 0 20 Feb 2020
Detecting Code Clones with Graph Neural Networkand Flow-Augmented Abstract Syntax Tree Wenhan Wang Ge Li Bo Ma Xin Xia Zhi Jin GNN 68 260 0 20 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 107 170 0 19 Feb 2020
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics Julia Westermayr M. Gastegger P. Marquetand AI4CE 65 131 0 17 Feb 2020
Relational Message Passing for Knowledge Graph Completion Hongwei Wang Hongyu Ren J. Leskovec 86 120 0 17 Feb 2020
Generalization and Representational Limits of Graph Neural Networks Vikas Garg Stefanie Jegelka Tommi Jaakkola GNN 108 314 0 14 Feb 2020
Graph Deconvolutional Generation Daniel Flam-Shepherd Tony C Wu Alán Aspuru-Guzik BDL 152 31 0 14 Feb 2020
Geom-GCN: Geometric Graph Convolutional Networks Hongbin Pei Bingzhen Wei Kevin Chen-Chuan Chang Yu Lei Bo Yang GNN 349 1,132 0 13 Feb 2020
Graph Universal Adversarial Attacks: A Few Bad Actors Ruin Graph Learning Models Xiao Zang Yi Xie Jie Chen Bo Yuan AAML 76 48 0 12 Feb 2020
Improving Molecular Design by Stochastic Iterative Target Augmentation Kevin Kaichuang Yang Wengong Jin Kyle Swanson Regina Barzilay Tommi Jaakkola 102 26 0 11 Feb 2020
Differentiable Graph Module (DGM) for Graph Convolutional Networks Anees Kazi Luca Cosmo Seyed-Ahmad Ahmadi Nassir Navab M. Bronstein GNN MedIm 91 133 0 11 Feb 2020
Can Graph Neural Networks Count Substructures? Zhengdao Chen Lei Chen Soledad Villar Joan Bruna GNN 155 330 0 10 Feb 2020
A Deep Reinforcement Learning Algorithm Using Dynamic Attention Model for Vehicle Routing Problems Bo Peng Jiahai Wang Zizhen Zhang 61 76 0 09 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 111 289 0 08 Feb 2020
Random Features Strengthen Graph Neural Networks Ryoma Sato M. Yamada H. Kashima GNN AAML 81 240 0 08 Feb 2020