Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

26 / 3,526 papers shown

Title
Learning to Represent Programs with Graphs Miltiadis Allamanis Marc Brockschmidt Mahmoud Khademi GNN NAI 22 796 0 01 Nov 2017
Learning Depthwise Separable Graph Convolution from Data Manifold Guokun Lai Hanxiao Liu Yiming Yang 30 1 0 31 Oct 2017
Learning Structural Node Embeddings Via Diffusion Wavelets Claire Donnat Marinka Zitnik David Hallac J. Leskovec GNN DiffM 19 386 0 27 Oct 2017
LASAGNE: Locality And Structure Aware Graph Node Embedding Evgheniy Faerman Felix Borutta K. Fountoulakis Michael W. Mahoney GNN 8 18 0 17 Oct 2017
Learning Graph Representations with Embedding Propagation Alberto García-Durán Mathias Niepert GNN SSL 19 167 0 09 Oct 2017
Hierarchical modeling of molecular energies using a deep neural network Nicholas Lubbers Justin S. Smith K. Barros AI4CE BDL 17 266 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 18 29 0 27 Sep 2017
Combining Machine Learning and Physics to Understand Glassy Systems S. Schoenholz AI4CE 16 20 0 23 Sep 2017
Representation Learning on Graphs: Methods and Applications William L. Hamilton Rex Ying J. Leskovec GNN 32 1,966 0 17 Sep 2017
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network Wengong Jin Connor W. Coley Regina Barzilay Tommi Jaakkola 16 270 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 13 5 0 16 Aug 2017
Graph Convolution: A High-Order and Adaptive Approach Zhenpeng Zhou Xiaocheng Li GNN 20 22 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 35 1,049 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 39 113 0 22 Jun 2017
Programmable Agents Misha Denil Sergio Gomez Colmenarejo Serkan Cabi D. Saxton Nando de Freitas AI4CE 20 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 19 53 0 08 Jun 2017
Surface Networks Ilya Kostrikov Zhongshi Jiang Daniele Panozzo Denis Zorin Joan Bruna 19 99 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 17 31 0 27 May 2017
Supervised Community Detection with Line Graph Neural Networks Zhengdao Chen Xiang Li Joan Bruna 16 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 16 492 0 15 Apr 2017
Modeling Relational Data with Graph Convolutional Networks M. Schlichtkrull Thomas Kipf Peter Bloem Rianne van den Berg Ivan Titov Max Welling GNN 57 4,728 0 17 Mar 2017
Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling Diego Marcheggiani Ivan Titov GNN NAI 11 827 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 31 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 181 1,778 0 02 Mar 2017
Interaction Networks for Learning about Objects, Relations and Physics Peter W. Battaglia Razvan Pascanu Matthew Lai Danilo Jimenez Rezende Koray Kavukcuoglu AI4CE OCL PINN GNN 280 1,400 0 01 Dec 2016
Google's Neural Machine Translation System: Bridging the Gap between Human and Machine Translation Yonghui Wu M. Schuster Z. Chen Quoc V. Le Mohammad Norouzi ... Alex Rudnick Oriol Vinyals G. Corrado Macduff Hughes J. Dean AIMat 716 6,743 0 26 Sep 2016