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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
Investigating Object Compositionality in Generative Adversarial Networks Sjoerd van Steenkiste Karol Kurach Jürgen Schmidhuber Sylvain Gelly GAN OCL 96 20 0 17 Oct 2018
Predict then Propagate: Graph Neural Networks meet Personalized PageRank Johannes Klicpera Aleksandar Bojchevski Stephan Günnemann GNN 229 1,701 0 14 Oct 2018
Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton J. E. Lenssen Gaurav Rattan Martin Grohe GNN 209 1,651 0 04 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 304 7,728 0 01 Oct 2018
Propagation Networks for Model-Based Control Under Partial Observation Yunzhu Li Jiajun Wu Jun-Yan Zhu J. Tenenbaum Antonio Torralba Russ Tedrake AI4CE 67 137 0 28 Sep 2018
Relational Forward Models for Multi-Agent Learning Andrea Tacchetti H. F. Song P. Mediano V. Zambaldi Neil C. Rabinowitz T. Graepel M. Botvinick Peter W. Battaglia AI4CE 78 79 0 28 Sep 2018
Deep Graph Infomax Petar Velickovic W. Fedus William L. Hamilton Pietro Lio Yoshua Bengio R. Devon Hjelm GNN 134 2,411 0 27 Sep 2018
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks Clyde Fare Lukas Turcani Edward O. Pyzer-Knapp 50 13 0 17 Sep 2018
Graph Neural Networks for IceCube Signal Classification Nicholas Choma Federico Monti Lisa Gerhardt T. Palczewski Z. Ronaghi P. Prabhat W. Bhimji M. Bronstein S. Klein Joan Bruna 120 76 0 17 Sep 2018
Multitask Learning on Graph Neural Networks: Learning Multiple Graph Centrality Measures with a Unified Network Pedro H. C. Avelar Henrique Lemos Marcelo O. R. Prates Luís C. Lamb 63 18 0 11 Sep 2018
Learning to Solve NP-Complete Problems - A Graph Neural Network for Decision TSP Marcelo O. R. Prates Pedro H. C. Avelar Henrique Lemos Luís C. Lamb Moshe Y. Vardi GNN 74 179 0 08 Sep 2018
Constrained Generation of Semantically Valid Graphs via Regularizing Variational Autoencoders Tengfei Ma Jie Chen Cao Xiao 140 210 0 07 Sep 2018
HyperGCN: A New Method of Training Graph Convolutional Networks on Hypergraphs N. Yadati M. Nimishakavi Prateek Yadav Vikram Nitin Anand Louis Partha P. Talukdar GNN 189 37 0 07 Sep 2018
Open Domain Question Answering Using Early Fusion of Knowledge Bases and Text Haitian Sun Bhuwan Dhingra Manzil Zaheer Kathryn Mazaitis Ruslan Salakhutdinov William W. Cohen 107 418 0 04 Sep 2018
Learning Human-Object Interactions by Graph Parsing Neural Networks Siyuan Qi Wenguan Wang Baoxiong Jia Jianbing Shen Song-Chun Zhu GNN 90 539 0 23 Aug 2018
Orders-of-magnitude speedup in atmospheric chemistry modeling through neural network-based emulation M. Kelp C. Tessum J. Marshall 21 29 0 11 Aug 2018
Message Passing Graph Kernels Giannis Nikolentzos Michalis Vazirgiannis 57 7 0 07 Aug 2018
Message-passing neural networks for high-throughput polymer screening Peter C. St. John Caleb Phillips Travis W. Kemper A. N. Wilson M. Crowley M. Nimlos R. Larsen AI4CE 86 112 0 26 Jul 2018
Hierarchical Visualization of Materials Space with Graph Convolutional Neural Networks T. Xie Jeffrey C. Grossman AI4CE 42 65 0 09 Jul 2018
End-to-End Learning on 3D Protein Structure for Interface Prediction Raphael J. L. Townshend Rishi Bedi Patricia Suriana R. Dror 3DV 81 104 0 03 Jul 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 86 32 0 27 Jun 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 75 197 0 24 Jun 2018
Diffusion Scattering Transforms on Graphs Fernando Gama Alejandro Ribeiro Joan Bruna GNN 97 103 0 22 Jun 2018
Hierarchical Graph Representation Learning with Differentiable Pooling Rex Ying Jiaxuan You Christopher Morris Xiang Ren William L. Hamilton J. Leskovec GNN 363 2,159 0 22 Jun 2018
DeepAffinity: Interpretable Deep Learning of Compound-Protein Affinity through Unified Recurrent and Convolutional Neural Networks Mostafa Karimi Di Wu Zhangyang Wang Yang Shen 89 364 0 20 Jun 2018
Group Equivariant Capsule Networks J. E. Lenssen Matthias Fey Pascal Libuschewski 101 109 0 13 Jun 2018
Representation Learning on Graphs with Jumping Knowledge Networks Keyulu Xu Chengtao Li Yonglong Tian Tomohiro Sonobe Ken-ichi Kawarabayashi Stefanie Jegelka GNN 598 1,994 0 09 Jun 2018
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Peter Bjørn Jørgensen K. Jacobsen Mikkel N. Schmidt 63 82 0 08 Jun 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 347 905 0 07 Jun 2018
Adversarial Attack on Graph Structured Data H. Dai Hui Li Tian Tian Xin Huang L. Wang Jun Zhu Le Song GNN AAML OOD 118 779 0 06 Jun 2018
Relational recurrent neural networks Adam Santoro Ryan Faulkner David Raposo Jack W. Rae Mike Chrzanowski T. Weber Daan Wierstra Oriol Vinyals Razvan Pascanu Timothy Lillicrap GNN 172 211 0 05 Jun 2018
Embedding Logical Queries on Knowledge Graphs William L. Hamilton Payal Bajaj Marinka Zitnik Dan Jurafsky J. Leskovec NAI 113 291 0 05 Jun 2018
Relational inductive biases, deep learning, and graph networks Peter W. Battaglia Jessica B. Hamrick V. Bapst Alvaro Sanchez-Gonzalez V. Zambaldi ... Pushmeet Kohli M. Botvinick Oriol Vinyals Yujia Li Razvan Pascanu AI4CE NAI 882 3,129 0 04 Jun 2018
Graph networks as learnable physics engines for inference and control Alvaro Sanchez-Gonzalez N. Heess Jost Tobias Springenberg J. Merel Martin Riedmiller R. Hadsell Peter W. Battaglia GNN AI4CE PINN OCL 264 603 0 04 Jun 2018
Relational inductive bias for physical construction in humans and machines Jessica B. Hamrick Kelsey R. Allen V. Bapst Tina Zhu Kevin R. McKee J. Tenenbaum Peter W. Battaglia 221 112 0 04 Jun 2018
PeerNets: Exploiting Peer Wisdom Against Adversarial Attacks Jan Svoboda Jonathan Masci Federico Monti M. Bronstein Leonidas Guibas AAML GNN 88 41 0 31 May 2018
Deep Graph Translation Xiaojie Guo Lingfei Wu Liang Zhao GNN 67 33 0 25 May 2018
Hyperbolic Attention Networks Çağlar Gülçehre Misha Denil Mateusz Malinowski Ali Razavi Razvan Pascanu ... Peter W. Battaglia V. Bapst David Raposo Adam Santoro Nando de Freitas 187 224 0 24 May 2018
AutoAugment: Learning Augmentation Policies from Data E. D. Cubuk Barret Zoph Dandelion Mané Vijay Vasudevan Quoc V. Le 137 1,778 0 24 May 2018
A Generative Model For Electron Paths John Bradshaw Matt J. Kusner Brooks Paige Marwin H. S. Segler José Miguel Hernández-Lobato 67 56 0 23 May 2018
Constrained Graph Variational Autoencoders for Molecule Design Qi Liu Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt BDL 101 457 0 23 May 2018
Generative Code Modeling with Graphs Marc Brockschmidt Miltiadis Allamanis Alexander L. Gaunt Oleksandr Polozov 86 179 0 22 May 2018
Graph Capsule Convolutional Neural Networks Saurabh Verma Zhi-Li Zhang GNN 98 129 0 21 May 2018
Adversarial Attacks on Neural Networks for Graph Data Daniel Zügner Amir Akbarnejad Stephan Günnemann GNN AAML OOD 197 1,075 0 21 May 2018
Enhancing Drug-Drug Interaction Extraction from Texts by Molecular Structure Information Masaki Asada Makoto Miwa Yutaka Sasaki 45 45 0 15 May 2018
Graph Neural Networks for Learning Robot Team Coordination Amanda Prorok GNN 94 12 0 09 May 2018
Towards a Spectrum of Graph Convolutional Networks Mathias Niepert Alberto García-Durán GNN 40 1 0 04 May 2018
Solid Harmonic Wavelet Scattering for Predictions of Molecule Properties Michael Eickenberg Georgios Exarchakis M. Hirn S. Mallat L. Thiry 70 71 0 01 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 244 184 0 30 Apr 2018
Exploiting Semantics in Neural Machine Translation with Graph Convolutional Networks Diego Marcheggiani Jasmijn Bastings Ivan Titov GNN NAI 114 188 0 23 Apr 2018