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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
Graph Policy Network for Transferable Active Learning on Graphs Shengding Hu Zheng Xiong Meng Qu Xingdi Yuan Marc-Alexandre Côté Zhiyuan Liu Jian Tang GNN 214 67 0 24 Jun 2020
Self-supervised edge features for improved Graph Neural Network training Arijit Sehanobish N. Ravindra David van Dijk SSL 87 6 0 23 Jun 2020
Gaining Insight into SARS-CoV-2 Infection and COVID-19 Severity Using Self-supervised Edge Features and Graph Neural Networks Arijit Sehanobish N. Ravindra David van Dijk SSL 47 16 0 23 Jun 2020
HNHN: Hypergraph Networks with Hyperedge Neurons Yihe Dong W. Sawin Yoshua Bengio GNN 58 133 0 22 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 108 86 0 22 Jun 2020
Graph Neural Networks in TensorFlow and Keras with Spektral Daniele Grattarola Cesare Alippi GNN 179 156 0 22 Jun 2020
MultiImport: Inferring Node Importance in a Knowledge Graph from Multiple Input Signals Namyong Park Andrey Kan Xin Luna Dong Tong Zhao Christos Faloutsos 27 26 0 22 Jun 2020
Finding Patient Zero: Learning Contagion Source with Graph Neural Networks Chintan Shah Nima Dehmamy N. Perra Matteo Chinazzi A. Barabási Alessandro Vespignani Rose Yu 86 45 0 21 Jun 2020
Iterative Deep Graph Learning for Graph Neural Networks: Better and Robust Node Embeddings Yu Chen Lingfei Wu Mohammed J Zaki 125 420 0 21 Jun 2020
TreeRNN: Topology-Preserving Deep GraphEmbedding and Learning Yecheng Lyu Ming Li Xinming Huang Ulkuhan Guler Patrick Schaumont Ziming Zhang GNN 49 10 0 21 Jun 2020
Exploiting Contextual Information with Deep Neural Networks Ismail Elezi 70 3 0 21 Jun 2020
Fast and Accurate: Structure Coherence Component for Face Alignment Beier Zhu Chunze Lin Quan Wang Renjie Liao Chao Qian CVBM 3DV 58 3 0 21 Jun 2020
Discovering Symbolic Models from Deep Learning with Inductive Biases M. Cranmer Alvaro Sanchez-Gonzalez Peter W. Battaglia Rui Xu Kyle Cranmer D. Spergel S. Ho AI4CE 96 483 0 19 Jun 2020
Amortized Causal Discovery: Learning to Infer Causal Graphs from Time-Series Data Sindy Löwe David Madras R. Zemel Max Welling CML BDL AI4TS 129 135 0 18 Jun 2020
Temporal Graph Networks for Deep Learning on Dynamic Graphs Emanuele Rossi B. Chamberlain Fabrizio Frasca D. Eynard Federico Monti M. Bronstein AI4CE 190 662 0 18 Jun 2020
Subgraph Neural Networks Emily Alsentzer S. G. Finlayson Michelle M. Li Marinka Zitnik GNN 150 139 0 18 Jun 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 184 699 0 18 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 154 25 0 18 Jun 2020
Quantifying Challenges in the Application of Graph Representation Learning Antonia Gogoglou C. Bayan Bruss Brian Nguyen Reza Sarshogh Keegan E. Hines 30 2 0 18 Jun 2020
Class-Attentive Diffusion Network for Semi-Supervised Classification Jongin Lim Daeho Um H. Chang D. Jo J. Choi 250 15 0 18 Jun 2020
GCC: Graph Contrastive Coding for Graph Neural Network Pre-Training J. Qiu Qibin Chen Yuxiao Dong Jing Zhang Hongxia Yang Ming Ding Kuansan Wang Jie Tang SSL 270 963 0 17 Jun 2020
Region-based Energy Neural Network for Approximate Inference Dong Liu Ragnar Thobaben L. Rasmussen BDL 36 2 0 17 Jun 2020
Isometric Graph Neural Networks Matthew Walker Bo Yan Yiou Xiao Yafei Wang Ayan Acharya GNN 26 2 0 16 Jun 2020
Multipole Graph Neural Operator for Parametric Partial Differential Equations Zong-Yi Li Nikola B. Kovachki Kamyar Azizzadenesheli Burigede Liu K. Bhattacharya Andrew M. Stuart Anima Anandkumar AI4CE 234 396 0 16 Jun 2020
Walk Message Passing Neural Networks and Second-Order Graph Neural Networks Floris Geerts 84 8 0 16 Jun 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca Stefanos Zafeiriou M. Bronstein 138 442 0 16 Jun 2020
Mucko: Multi-Layer Cross-Modal Knowledge Reasoning for Fact-based Visual Question Answering Zihao Zhu Jiahao Yu Yujing Wang Yajing Sun Yue Hu Qi Wu 120 129 0 16 Jun 2020
Learning continuous-time PDEs from sparse data with graph neural networks V. Iakovlev Markus Heinonen Harri Lähdesmäki AI4CE 88 70 0 16 Jun 2020
Optimization and Generalization Analysis of Transduction through Gradient Boosting and Application to Multi-scale Graph Neural Networks Kenta Oono Taiji Suzuki AI4CE 141 32 0 15 Jun 2020
Improved Conditional Flow Models for Molecule to Image Synthesis Karren D. Yang Samuel Goldman Wengong Jin Alex X. Lu Regina Barzilay Tommi Jaakkola Caroline Uhler MedIm 139 7 0 15 Jun 2020
GNNGuard: Defending Graph Neural Networks against Adversarial Attacks Xiang Zhang Marinka Zitnik AAML 117 299 0 15 Jun 2020
Adaptive Universal Generalized PageRank Graph Neural Network Eli Chien Jianhao Peng Pan Li O. Milenkovic 311 751 0 14 Jun 2020
Graph Meta Learning via Local Subgraphs Kexin Huang Marinka Zitnik 123 166 0 14 Jun 2020
Global Attention Improves Graph Networks Generalization Omri Puny Heli Ben-Hamu Y. Lipman 71 22 0 14 Jun 2020
DeeperGCN: All You Need to Train Deeper GCNs Guohao Li Chenxin Xiong Ali K. Thabet Guohao Li GNN 293 443 0 13 Jun 2020
HGKT: Introducing Hierarchical Exercise Graph for Knowledge Tracing Hanshuang Tong Zhen Wang Yun Zhou Shiwei Tong Wenyuan Han Qi Liu AI4Ed 55 18 0 13 Jun 2020
Understanding and Resolving Performance Degradation in Graph Convolutional Networks Kuangqi Zhou Yanfei Dong Kaixin Wang W. Lee Bryan Hooi Huan Xu Jiashi Feng GNN BDL 133 94 0 12 Jun 2020
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search T. Gogineni Ziping Xu E. Punzalan Runxuan Jiang Joshua A Kammeraad Ambuj Tewari Paul M. Zimmerman AI4CE 64 32 0 12 Jun 2020
Learning the Travelling Salesperson Problem Requires Rethinking Generalization Chaitanya K. Joshi Quentin Cappart Louis-Martin Rousseau T. Laurent 267 122 0 12 Jun 2020
Learning Graph Models for Retrosynthesis Prediction Vignesh Ram Somnath Charlotte Bunne Connor W. Coley Andreas Krause Regina Barzilay 93 93 0 12 Jun 2020
Towards Deeper Graph Neural Networks with Differentiable Group Normalization Kaixiong Zhou Xiao Huang Yuening Li Daochen Zha Rui Chen Helen Zhou 144 205 0 12 Jun 2020
Weisfeiler-Lehman Embedding for Molecular Graph Neural Networks Katsuhiko Ishiguro Kenta Oono K. Hayashi GNN 54 4 0 12 Jun 2020
Calendar Graph Neural Networks for Modeling Time Structures in Spatiotemporal User Behaviors Ziyu Zhao Meng Jiang Munira Syed Oliver Conway Vishal Juneja Sriram Subramanian Nitesh Chawla AI4TS 57 38 0 11 Jun 2020
Learning to Extrapolate Knowledge: Transductive Few-shot Out-of-Graph Link Prediction Jinheon Baek Dong Bok Lee Sung Ju Hwang 107 90 0 11 Jun 2020
Pointer Graph Networks Petar Velivcković Lars Buesing Matthew Overlan Razvan Pascanu Oriol Vinyals Charles Blundell GNN 123 62 0 11 Jun 2020
A Tailored Convolutional Neural Network for Nonlinear Manifold Learning of Computational Physics Data using Unstructured Spatial Discretizations John Tencer Kevin Potter AI4CE 61 13 0 11 Jun 2020
Contrastive Multi-View Representation Learning on Graphs Kaveh Hassani Amir Hosein Khas Ahmadi SSL 271 1,312 0 10 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 134 222 0 09 Jun 2020
Graph-Aware Transformer: Is Attention All Graphs Need? Sang-yong Yoo Young-Seok Kim Kang Lee Kuhwan Jeong Junhwi Choi Hoshik Lee Y. S. Choi GNN 97 11 0 09 Jun 2020
On the Bottleneck of Graph Neural Networks and its Practical Implications Uri Alon Eran Yahav GNN 230 697 0 09 Jun 2020