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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
Named Entity Disambiguation using Deep Learning on Graphs A. Cetoli Mohammad Akbari Stefano Bragaglia Andrew D. O'Harney Marc Sloan 80 21 0 22 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 155 543 0 19 Oct 2018
Open Vocabulary Learning on Source Code with a Graph-Structured Cache Milan Cvitkovic Badal Singh Anima Anandkumar 71 50 0 18 Oct 2018
Investigating Object Compositionality in Generative Adversarial Networks Sjoerd van Steenkiste Karol Kurach Jürgen Schmidhuber Sylvain Gelly GAN OCL 98 20 0 17 Oct 2018
Predict then Propagate: Graph Neural Networks meet Personalized PageRank Johannes Klicpera Aleksandar Bojchevski Stephan Günnemann GNN 229 1,702 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 1,652 0 04 Oct 2018
Dual Convolutional Neural Network for Graph of Graphs Link Prediction Shonosuke Harada Hirotaka Akita Masashi Tsubaki Yukino Baba Ichigaku Takigawa Yoshihiro Yamanishi H. Kashima GNN AI4CE 38 9 0 04 Oct 2018
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 304 7,738 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 192 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 113 418 0 04 Sep 2018
Discriminative Learning of Similarity and Group Equivariant Representations Shubhendu Trivedi 41 1 0 30 Aug 2018
Learning Human-Object Interactions by Graph Parsing Neural Networks Siyuan Qi Wenguan Wang Baoxiong Jia Jianbing Shen Song-Chun Zhu GNN 95 539 0 23 Aug 2018
Peptide-Spectra Matching from Weak Supervision S. Schoenholz Sean Hackett Laura Deming E. Melamud Navdeep Jaitly ... Jonathon J. O’Brien George E. Dahl Bryson D. Bennett Andrew M. Dai D. Koller OOD 28 10 0 20 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
Relational dynamic memory networks Trang Pham T. Tran Svetha Venkatesh GNN 30 3 0 10 Aug 2018
Message Passing Graph Kernels Giannis Nikolentzos Michalis Vazirgiannis 57 7 0 07 Aug 2018
Stochastic Gradient Descent with Biased but Consistent Gradient Estimators Jie Chen Ronny Luss 107 45 0 31 Jul 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
Jointly learning relevant subgraph patterns and nonlinear models of their indicators Ryoji Shirakawa Y. Yokoyama F. Okazaki Ichigaku Takigawa 28 0 0 09 Jul 2018
Hierarchical stochastic graphlet embedding for graph-based pattern recognition Anjan Dutta Pau Riba Josep Lladós Alicia Fornés 34 17 0 08 Jul 2018
BayesGrad: Explaining Predictions of Graph Convolutional Networks Hirotaka Akita Kosuke Nakago Tomoki Komatsu Yohei Sugawara S. Maeda Yukino Baba H. Kashima FAtt OOD BDL 48 8 0 04 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 75 198 0 24 Jun 2018
Diffusion Scattering Transforms on Graphs Fernando Gama Alejandro Ribeiro Joan Bruna GNN 99 103 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 371 2,164 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
Spectral Network Embedding: A Fast and Scalable Method via Sparsity Jie Zhang Yan Wang Jie Tang Ming Ding GNN 38 5 0 07 Jun 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 351 906 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 121 780 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 888 3,131 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 270 603 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 226 112 0 04 Jun 2018
Dual-Primal Graph Convolutional Networks Federico Monti Oleksandr Shchur Aleksandar Bojchevski Or Litany Stephan Günnemann M. Bronstein GNN 99 79 0 03 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
HOPF: Higher Order Propagation Framework for Deep Collective Classification Priyesh Vijayan Yash Chandak Mitesh M. Khapra Srinivasan Parthasarathy Balaraman Ravindran 18 3 0 31 May 2018