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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

29 / 3,579 papers shown

Title
SplineCNN: Fast Geometric Deep Learning with Continuous B-Spline Kernels Matthias Fey J. E. Lenssen F. Weichert H. Müller 3DPC 196 442 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 127 488 0 20 Nov 2017
Few-Shot Learning with Graph Neural Networks Victor Garcia Satorras Joan Bruna GNN 188 1,243 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 Depthwise Separable Graph Convolution from Data Manifold Guokun Lai Hanxiao Liu Yiming Yang 52 1 0 31 Oct 2017
Learning Structural Node Embeddings Via Diffusion Wavelets Claire Donnat Marinka Zitnik David Hallac J. Leskovec GNN DiffM 91 394 0 27 Oct 2017
LASAGNE: Locality And Structure Aware Graph Node Embedding Evgheniy Faerman Felix Borutta Kimon Fountoulakis Michael W. Mahoney GNN 61 18 0 17 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
An attentive neural architecture for joint segmentation and parsing and its application to real estate ads Giannis Bekoulis Johannes Deleu T. Demeester Chris Develder 73 29 0 27 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 126 277 0 13 Sep 2017
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules Justin S. Smith Olexandr Isayev A. Roitberg 74 5 0 16 Aug 2017
Graph Convolution: A High-Order and Adaptive Approach Zhenpeng Zhou Xiaocheng Li GNN 75 23 0 29 Jun 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 166 118 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 136 1,269 0 07 Jun 2017
Surface Networks Ilya Kostrikov Zhongshi Jiang Daniele Panozzo Denis Zorin Joan Bruna 89 101 0 30 May 2017
AMPNet: Asynchronous Model-Parallel Training for Dynamic Neural Networks Alexander L. Gaunt Matthew W. Johnson M. Riechert Daniel Tarlow Ryota Tomioka Dimitrios Vytiniotis Sam Webster BDL 75 32 0 27 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 212 4,864 0 17 Mar 2017
Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling Diego Marcheggiani Ivan Titov GNN NAI 93 833 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
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 389 1,849 0 02 Mar 2017