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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
Attentional Multilabel Learning over Graphs: A Message Passing Approach Kien Do T. Tran Thin Nguyen Svetha Venkatesh 51 17 0 01 Apr 2018
Graph Convolutional Neural Networks via Scattering Dongmian Zou Gilad Lerman GNN 71 123 0 31 Mar 2018
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 120 303 0 28 Mar 2018
Referring Relationships Ranjay Krishna Ines Chami Michael S. Bernstein Li Fei-Fei 102 95 0 28 Mar 2018
Inference in Probabilistic Graphical Models by Graph Neural Networks Kijung Yoon Renjie Liao Yuwen Xiong Lisa Zhang Ethan Fetaya R. Urtasun R. Zemel Xaq Pitkow TPM 190 102 0 21 Mar 2018
Graph Partition Neural Networks for Semi-Supervised Classification Renjie Liao Marc Brockschmidt Daniel Tarlow Alexander L. Gaunt R. Urtasun R. Zemel GNN 61 76 0 16 Mar 2018
PotentialNet for Molecular Property Prediction Evan N. Feinberg Debnil Sur Zhenqin Wu B. Husic Huanghao Mai Yang Li Saisai Sun Jianyi Yang Bharath Ramsundar Vijay S. Pande 74 370 0 12 Mar 2018
Attention-based Graph Neural Network for Semi-supervised Learning K. K. Thekumparampil Chong-Jun Wang Sewoong Oh Li Li GNN 98 335 0 10 Mar 2018
Learning Deep Generative Models of Graphs Yujia Li Oriol Vinyals Chris Dyer Razvan Pascanu Peter W. Battaglia GNN AI4CE 208 663 0 08 Mar 2018
N-body Networks: a Covariant Hierarchical Neural Network Architecture for Learning Atomic Potentials Risi Kondor AI4CE 95 108 0 05 Mar 2018
Relational Neural Expectation Maximization: Unsupervised Discovery of Objects and their Interactions Sjoerd van Steenkiste Michael Chang Klaus Greff Jürgen Schmidhuber BDL OCL DRL 211 292 0 28 Feb 2018
Link Prediction Based on Graph Neural Networks Muhan Zhang Yixin Chen GNN 121 1,954 0 27 Feb 2018
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 144 980 0 22 Feb 2018
Machine Learning Methods for Data Association in Multi-Object Tracking Patrick Emami P. Pardalos L. Elefteriadou Sanjay Ranka VOT 111 40 0 19 Feb 2018
Mapping Images to Scene Graphs with Permutation-Invariant Structured Prediction Roei Herzig Moshiko Raboh Gal Chechik Jonathan Berant Amir Globerson GNN OCL 101 135 0 15 Feb 2018
From Gameplay to Symbolic Reasoning: Learning SAT Solver Heuristics in the Style of Alpha(Go) Zero Fei Wang Tiark Rompf NAI 40 6 0 14 Feb 2018
Edge Attention-based Multi-Relational Graph Convolutional Networks Chao Shang Qinqing Liu Ko-Shin Chen Jiangwen Sun Jin Lu Jinfeng Yi J. Bi GNN 165 93 0 14 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 398 1,377 0 12 Feb 2018
On the Generalization of Equivariance and Convolution in Neural Networks to the Action of Compact Groups Risi Kondor Shubhendu Trivedi MLT 174 500 0 11 Feb 2018
Learning a SAT Solver from Single-Bit Supervision Daniel Selsam Matthew Lamm Benedikt Bünz Percy Liang L. D. Moura D. Dill NAI 127 426 0 11 Feb 2018
GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoders M. Simonovsky N. Komodakis GNN BDL 159 858 0 09 Feb 2018
Modeling polypharmacy side effects with graph convolutional networks Marinka Zitnik Monica Agrawal J. Leskovec GNN 128 1,099 0 02 Feb 2018
FastGCN: Fast Learning with Graph Convolutional Networks via Importance Sampling Jie Chen Tengfei Ma Cao Xiao GNN 206 1,521 0 30 Jan 2018
Dynamic Graph CNN for Learning on Point Clouds Yue Wang Yongbin Sun Ziwei Liu Sanjay E. Sarma M. Bronstein Justin Solomon GNN 3DPC 402 6,205 0 24 Jan 2018
Covariant Compositional Networks For Learning Graphs Risi Kondor H. Son Horace Pan Brandon M. Anderson Shubhendu Trivedi GNN 92 168 0 07 Jan 2018
Improving Malware Detection Accuracy by Extracting Icon Information Pedro Silva Sepehr Akhavan Masouleh Li Li 48 4 0 10 Dec 2017
Semi-supervised learning of hierarchical representations of molecules using neural message passing Hai V. Nguyen S. Maeda Kenta Oono 61 13 0 28 Nov 2017
Large-scale Point Cloud Semantic Segmentation with Superpoint Graphs Loic Landrieu M. Simonovsky GNN 3DPC 205 1,261 0 27 Nov 2017
SplineCNN: Fast Geometric Deep Learning with Continuous B-Spline Kernels Matthias Fey J. E. Lenssen F. Weichert H. Müller 3DPC 194 442 0 24 Nov 2017
Recurrent Relational Networks Rasmus Berg Palm Ulrich Paquet Ole Winther GNN ReLM NAI 121 142 0 21 Nov 2017
Residual Gated Graph ConvNets Xavier Bresson T. Laurent GNN 127 487 0 20 Nov 2017
Few-Shot Learning with Graph Neural Networks Victor Garcia Satorras Joan Bruna GNN 188 1,241 0 10 Nov 2017
Learning to Represent Programs with Graphs Miltiadis Allamanis Marc Brockschmidt Mahmoud Khademi GNN NAI 123 809 0 01 Nov 2017
Learning Structural Node Embeddings Via Diffusion Wavelets Claire Donnat Marinka Zitnik David Hallac J. Leskovec GNN DiffM 91 394 0 27 Oct 2017
Learning Graph Representations with Embedding Propagation Alberto García-Durán Mathias Niepert GNN SSL 110 168 0 09 Oct 2017
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 90 272 0 29 Sep 2017
Combining Machine Learning and Physics to Understand Glassy Systems S. Schoenholz AI4CE 65 20 0 23 Sep 2017
Representation Learning on Graphs: Methods and Applications William L. Hamilton Rex Ying J. Leskovec GNN 210 1,981 0 17 Sep 2017
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network Wengong Jin Connor W. Coley Regina Barzilay Tommi Jaakkola 114 277 0 13 Sep 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 170 1,088 0 26 Jun 2017
Revised Note on Learning Algorithms for Quadratic Assignment with Graph Neural Networks Alex W. Nowak Soledad Villar Afonso S. Bandeira Joan Bruna 164 118 0 22 Jun 2017
Programmable Agents Misha Denil Sergio Gomez Colmenarejo Serkan Cabi D. Saxton Nando de Freitas AI4CE 92 42 0 20 Jun 2017
Generalized Value Iteration Networks: Life Beyond Lattices Sufeng Niu Siheng Chen Hanyu Guo Colin Targonski M. C. Smith J. Kovacevic GNN 78 56 0 08 Jun 2017
Graph Convolutional Matrix Completion Rianne van den Berg Thomas Kipf Max Welling GNN 134 1,267 0 07 Jun 2017
Surface Networks Ilya Kostrikov Zhongshi Jiang Daniele Panozzo Denis Zorin Joan Bruna 89 101 0 30 May 2017
Supervised Community Detection with Line Graph Neural Networks Zhengdao Chen Xiang Li Joan Bruna 125 78 0 23 May 2017
Graph Convolutional Encoders for Syntax-aware Neural Machine Translation Jasmijn Bastings Ivan Titov Wilker Aziz Diego Marcheggiani K. Simaán GNN 148 492 0 15 Apr 2017
Modeling Relational Data with Graph Convolutional Networks Michael Schlichtkrull Thomas Kipf Peter Bloem Rianne van den Berg Ivan Titov Max Welling GNN 210 4,857 0 17 Mar 2017
Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling Diego Marcheggiani Ivan Titov GNN NAI 89 833 0 14 Mar 2017
A Unifying View of Explicit and Implicit Feature Maps of Graph Kernels Nils M. Kriege Marion Neumann Christopher Morris Kristian Kersting Petra Mutzel 99 22 0 02 Mar 2017