Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
SpiralNet++: A Fast and Highly Efficient Mesh Convolution Operator Shunwang Gong Lei Chen M. Bronstein S. Zafeiriou 3DH 21 145 0 13 Nov 2019
The Deep Learning Revolution and Its Implications for Computer Architecture and Chip Design J. Dean 22 79 0 13 Nov 2019
A Hierarchy of Graph Neural Networks Based on Learnable Local Features M. Li Meng Dong Jiawei Zhou Alexander M. Rush AI4CE GNN 41 7 0 13 Nov 2019
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
Constant Curvature Graph Convolutional Networks Gregor Bachmann Gary Bécigneul O. Ganea GNN 27 133 0 12 Nov 2019
Composition-based Multi-Relational Graph Convolutional Networks Shikhar Vashishth Soumya Sanyal Vikram Nitin Partha P. Talukdar GNN 22 816 0 08 Nov 2019
Visual Geometric Skill Inference by Watching Human Demonstration Jun Jin Laura Petrich Zichen Zhang Masood Dehghan Martin Jägersand 24 8 0 08 Nov 2019
Neural Graph Embedding Methods for Natural Language Processing Shikhar Vashishth GNN 25 9 0 08 Nov 2019
Graph Transformer Networks Seongjun Yun Minbyul Jeong Raehyun Kim Jaewoo Kang Hyunwoo J. Kim 72 947 0 06 Nov 2019
A Spectral Nonlocal Block for Neural Networks Lei Zhu Qi She Lidan Zhang Ping Guo 18 2 0 04 Nov 2019
Chirality Nets for Human Pose Regression Raymond A. Yeh Yuan-Ting Hu Alex Schwing 3DH 22 48 0 31 Oct 2019
PIC: Permutation Invariant Critic for Multi-Agent Deep Reinforcement Learning Iou-Jen Liu Raymond A. Yeh Alex Schwing 27 81 0 31 Oct 2019
Balancing Multi-level Interactions for Session-based Recommendation Yujia Zheng Siyi Liu Zailei Zhou 30 12 0 29 Oct 2019
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions Fabio Capela Vincent Nouchi R. V. Deursen Igor V. Tetko Guillaume Godin AI4CE 21 19 0 29 Oct 2019
Learning Transferable Graph Exploration H. Dai Yujia Li Chenglong Wang Rishabh Singh Po-Sen Huang Pushmeet Kohli 33 21 0 28 Oct 2019
Hyperbolic Graph Neural Networks Qi Liu Maximilian Nickel Douwe Kiela AI4CE GNN 45 372 0 28 Oct 2019
Diffusion Improves Graph Learning Johannes Klicpera Stefan Weißenberger Stephan Günnemann GNN 68 687 0 28 Oct 2019
Probabilistic Surrogate Networks for Simulators with Unbounded Randomness Andreas Munk Berend Zwartsenberg Adam Scibior A. G. Baydin Andrew Stewart G. Fernlund A. Poursartip Frank Wood TPM 37 4 0 25 Oct 2019
Improving Graph Attention Networks with Large Margin-based Constraints Guangtao Wang Rex Ying Jing-ling Huang J. Leskovec 22 80 0 25 Oct 2019
Hierarchical Representation Learning in Graph Neural Networks with Node Decimation Pooling F. Bianchi Daniele Grattarola L. Livi Cesare Alippi 41 48 0 24 Oct 2019
Deep Learning for Molecular Graphs with Tiered Graph Autoencoders and Graph Prediction Daniel T. Chang AI4CE GNN 22 3 0 24 Oct 2019
PharML.Bind: Pharmacologic Machine Learning for Protein-Ligand Interactions A. Vose J. Balma Damon Farnsworth Kaylie Anderson Y. Peterson 12 0 0 23 Oct 2019
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules Benjamín Sánchez-Lengeling Jennifer N. Wei Brian K. Lee R. C. Gerkin Alán Aspuru-Guzik Alexander B. Wiltschko GNN 25 93 0 23 Oct 2019
Neural Execution of Graph Algorithms Petar Velickovic Rex Ying Matilde Padovano R. Hadsell Charles Blundell GNN 36 164 0 23 Oct 2019
Facial Expression Restoration Based on Improved Graph Convolutional Networks Zhilei Liu Le Li Yunpeng Wu Cuicui Zhang CVBM 13 21 0 23 Oct 2019
ProDyn0: Inferring calponin homology domain stretching behavior using graph neural networks Ali Madani Cyna R Shirazinejad Jia Rui Ong Hengameh Shams M. Mofrad 40 0 0 22 Oct 2019
Transformer-CNN: Fast and Reliable tool for QSAR Pavel Karpov Guillaume Godin Igor V. Tetko ViT 28 11 0 21 Oct 2019
Graph Embedding VAE: A Permutation Invariant Model of Graph Structure Tony Duan Juho Lee GNN BDL CML 19 2 0 17 Oct 2019
Heterogeneous Graph Matching Networks Shen Wang Zhengzhang Chen Xiao Yu Ding Li Jingchao Ni L. Tang Jiaping Gui Zhichun Li Haifeng Chen Philip S. Yu 22 9 0 17 Oct 2019
Active Learning for Graph Neural Networks via Node Feature Propagation Yuexin Wu Yichong Xu Aarti Singh Yiming Yang A. Dubrawski GNN AI4CE 48 63 0 16 Oct 2019
Deep Reinforcement Learning meets Graph Neural Networks: exploring a routing optimization use case Paul Almasan J. Suárez-Varela Krzysztof Rusek Pere Barlet-Ros A. Cabellos-Aparicio GNN AI4CE 61 186 0 16 Oct 2019
Temporal Graph Kernels for Classifying Dissemination Processes Lutz Oettershagen Nils M. Kriege Christopher Morris Petra Mutzel 39 21 0 14 Oct 2019
Generating valid Euclidean distance matrices Moritz Hoffmann Frank Noé 24 56 0 07 Oct 2019
Graph Few-shot Learning via Knowledge Transfer Huaxiu Yao Chuxu Zhang Ying Wei Meng Jiang Suhang Wang Junzhou Huang Nitesh Chawla Z. Li 56 162 0 07 Oct 2019
Irregular Convolutional Auto-Encoder on Point Clouds Yuhui Zhang G. Gutmann Konagaya Akihiko 3DPC 28 2 0 07 Oct 2019
Rethinking Kernel Methods for Node Representation Learning on Graphs Yu Tian Long Zhao Xi Peng Dimitris N. Metaxas 34 23 0 06 Oct 2019
On Universal Equivariant Set Networks Nimrod Segol Y. Lipman 3DPC 25 63 0 06 Oct 2019
Text Level Graph Neural Network for Text Classification Lianzhe Huang Dehong Ma Sujian Li Xiaodong Zhang Houfeng WANG GNN 47 262 0 06 Oct 2019
GENN: Predicting Correlated Drug-drug Interactions with Graph Energy Neural Networks Tengfei Ma Junyuan Shang Cao Xiao Jimeng Sun GNN 19 13 0 04 Oct 2019
Graph Analysis and Graph Pooling in the Spatial Domain M. Rahmani M. Liakata GNN 42 3 0 03 Oct 2019
RouteNet: Leveraging Graph Neural Networks for network modeling and optimization in SDN Maik Ender Pawel Swierczynski Paul Almasan Paul Martin Knopp A. Cabellos-Aparicio GNN 25 242 0 03 Oct 2019
TransGCN:Coupling Transformation Assumptions with Graph Convolutional Networks for Link Prediction Ling Cai Bo Yan Gengchen Mai K. Janowicz Rui Zhu GNN 22 75 0 01 Oct 2019
Predicting materials properties without crystal structure: Deep representation learning from stoichiometry Rhys E. A. Goodall A. Lee 21 254 0 01 Oct 2019
On the Equivalence between Positional Node Embeddings and Structural Graph Representations Balasubramaniam Srinivasan Bruno Ribeiro 19 27 0 01 Oct 2019
Lane Attention: Predicting Vehicles' Moving Trajectories by Learning Their Attention over Lanes Jiacheng Pan Hongyi Sun Kecheng Xu Yifei Jiang Xiangquan Xiao Jiangtao Hu Jinghao Miao 19 35 0 29 Sep 2019
Quantum Graph Neural Networks Guillaume Verdon Trevor McCourt Enxhell Luzhnica Vikas Singh Stefan Leichenauer Jack Hidary GNN 23 106 0 26 Sep 2019
Universal Graph Transformer Self-Attention Networks Dai Quoc Nguyen T. Nguyen Dinh Q. Phung ViT 39 63 0 26 Sep 2019
GraphMix: Improved Training of GNNs for Semi-Supervised Learning Vikas Verma Meng Qu Kenji Kawaguchi Alex Lamb Yoshua Bengio Arno Solin Jian Tang 33 62 0 25 Sep 2019
PINE: Universal Deep Embedding for Graph Nodes via Partial Permutation Invariant Set Functions Shupeng Gui Xiangliang Zhang Pan Zhong Shuang Qiu Mingrui Wu Jieping Ye Zhengdao Wang Ji Liu 27 15 0 25 Sep 2019
Haar Graph Pooling Yu Guang Wang Ming Li Zheng Ma Guido Montúfar Xiaosheng Zhuang Yanan Fan GNN 22 8 0 25 Sep 2019