Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
Predicting drug-target interaction using 3D structure-embedded graph representations from graph neural networks Jaechang Lim Seongok Ryu Kyubyong Park Yo Joong Choe Jiyeon Ham W. Kim GNN 11 5 0 17 Apr 2019
Self-Attention Graph Pooling Junhyun Lee Inyeop Lee Jaewoo Kang GNN 28 1,107 0 17 Apr 2019
Neural Message Passing for Multi-Label Classification Jack Lanchantin Arshdeep Sekhon Yanjun Qi 33 38 0 17 Apr 2019
Recurrent Space-time Graph Neural Networks Andrei Liviu Nicolicioiu Iulia Duta Marius Leordeanu GNN 19 45 0 11 Apr 2019
Reasoning Visual Dialogs with Structural and Partial Observations Zilong Zheng Wenguan Wang Siyuan Qi Song-Chun Zhu 39 117 0 11 Apr 2019
Just Jump: Dynamic Neighborhood Aggregation in Graph Neural Networks Matthias Fey GNN 19 47 0 09 Apr 2019
Semantic Graph Convolutional Networks for 3D Human Pose Regression Long Zhao Xi Peng Yu Tian Mubbasir Kapadia Dimitris N. Metaxas 3DH 16 505 0 06 Apr 2019
Structured agents for physical construction V. Bapst Alvaro Sanchez-Gonzalez Carl Doersch Kimberly L. Stachenfeld Pushmeet Kohli Peter W. Battaglia Jessica B. Hamrick AI4CE 30 99 0 05 Apr 2019
Neural Program Repair by Jointly Learning to Localize and Repair Marko Vasic Aditya Kanade Petros Maniatis David Bieber Rishabh Singh 36 130 0 03 Apr 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 40 1,290 0 02 Apr 2019
Unsupervised Inductive Graph-Level Representation Learning via Graph-Graph Proximity Yunsheng Bai Haoyang Ding Yang Qiao Agustin Marinovic Ken Gu Tingting Chen Yizhou Sun Wei Wang 53 10 0 01 Apr 2019
Clique pooling for graph classification Enxhell Luzhnica Ben Day Pietro Lio GNN 23 36 0 31 Mar 2019
ImageGCN: Multi-Relational Image Graph Convolutional Networks for Disease Identification with Chest X-rays Chengsheng Mao Liang Yao Yuan Luo MedIm GNN 42 56 0 31 Mar 2019
Molecular geometry prediction using a deep generative graph neural network Elman Mansimov Omar Mahmood Seokho Kang Kyunghyun Cho 34 185 0 31 Mar 2019
Learning Discrete Structures for Graph Neural Networks Luca Franceschi Mathias Niepert Massimiliano Pontil X. He GNN 30 410 0 28 Mar 2019
A Survey on Graph Kernels Nils M. Kriege Fredrik D. Johansson Christopher Morris 26 407 0 28 Mar 2019
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization Evan N. Feinberg Robert P. Sheridan E. Joshi Vijay S. Pande A. Cheng MedIm 12 17 0 28 Mar 2019
Batched Sparse Matrix Multiplication for Accelerating Graph Convolutional Networks Yusuke Nagasaka Akira Nukada Ryosuke Kojima Satoshi Matsuoka GNN 27 10 0 27 Mar 2019
Interoperability and machine-to-machine translation model with mappings to machine learning tasks Jacob Nilsson Fredrik Sandin J. Delsing AI4CE 39 18 0 26 Mar 2019
MeshGAN: Non-linear 3D Morphable Models of Faces Shiyang Cheng M. Bronstein Yuxiang Zhou I. Kotsia Maja Pantic S. Zafeiriou CVBM 3DH GAN 13 82 0 25 Mar 2019
Equivariant Entity-Relationship Networks Devon R. Graham Junhao Wang Siamak Ravanbakhsh 16 8 0 21 Mar 2019
Uncertainty quantification of molecular property prediction with Bayesian neural networks Seongok Ryu Yongchan Kwon W. Kim BDL 19 17 0 20 Mar 2019
Visual Semantic Information Pursuit: A Survey Daqi Liu M. Bober J. Kittler 15 31 0 13 Mar 2019
Graph Colouring Meets Deep Learning: Effective Graph Neural Network Models for Combinatorial Problems Henrique Lemos Marcelo O. R. Prates Pedro H. C. Avelar Luís C. Lamb GNN 27 83 0 11 Mar 2019
GNNExplainer: Generating Explanations for Graph Neural Networks Rex Ying Dylan Bourgeois Jiaxuan You Marinka Zitnik J. Leskovec LLMAG 37 1,291 0 10 Mar 2019
Learning Self-Game-Play Agents for Combinatorial Optimization Problems Ruiyang Xu K. Lieberherr AI4CE 19 12 0 08 Mar 2019
Auto-Vectorizing TensorFlow Graphs: Jacobians, Auto-Batching And Beyond Ashish Agarwal Igor Ganichev 32 8 0 08 Mar 2019
Interpretable Deep Learning in Drug Discovery Kristina Preuer Günter Klambauer F. Rippmann Sepp Hochreiter Thomas Unterthiner 24 88 0 07 Mar 2019
Relational Pooling for Graph Representations R. Murphy Balasubramaniam Srinivasan Vinayak A. Rao Bruno Ribeiro GNN 36 257 0 06 Mar 2019
Fast Graph Representation Learning with PyTorch Geometric Matthias Fey J. E. Lenssen 3DH GNN 3DPC 68 4,258 0 06 Mar 2019
GraphVite: A High-Performance CPU-GPU Hybrid System for Node Embedding Zhaocheng Zhu Shizhen Xu Meng Qu Jian Tang GNN 19 112 0 02 Mar 2019
Differentiable Scene Graphs Moshiko Raboh Roei Herzig Gal Chechik Jonathan Berant Amir Globerson OCL 27 34 0 26 Feb 2019
EvolveGCN: Evolving Graph Convolutional Networks for Dynamic Graphs A. Pareja Giacomo Domeniconi Jie Chen Tengfei Ma Toyotaro Suzumura H. Kanezashi Tim Kaler Tao B. Schardl Charles E. Leisersen GNN 52 1,043 0 26 Feb 2019
Star-Transformer Qipeng Guo Xipeng Qiu Pengfei Liu Yunfan Shao Xiangyang Xue Zheng-Wei Zhang 27 262 0 25 Feb 2019
Capsule Neural Networks for Graph Classification using Explicit Tensorial Graph Representations Marcelo Daniel Gutierrez Mallea Peter Meltzer Peter J Bentley GNN 14 21 0 22 Feb 2019
Learning representations of irregular particle-detector geometry with distance-weighted graph networks S. Qasim J. Kieseler Y. Iiyama M. Pierini 35 135 0 21 Feb 2019
DOM-Q-NET: Grounded RL on Structured Language Sheng Jia J. Kiros Jimmy Ba LM&Ro 14 37 0 19 Feb 2019
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials T. Xie A. France-Lanord Yanming Wang Y. Shao-horn Jeffrey C. Grossman AI4CE 26 111 0 18 Feb 2019
Learning to Control Self-Assembling Morphologies: A Study of Generalization via Modularity Deepak Pathak Chris Xiaoxuan Lu Trevor Darrell Phillip Isola Alexei A. Efros 17 130 0 14 Feb 2019
Probabilistic Generative Deep Learning for Molecular Design Daniel T. Chang BDL AI4CE 47 7 0 11 Feb 2019
Context-Aware Visual Compatibility Prediction Guillem Cucurull Perouz Taslakian David Vazquez 27 99 0 10 Feb 2019
Fake News Detection on Social Media using Geometric Deep Learning Federico Monti Fabrizio Frasca D. Eynard Damon Mannion M. Bronstein GNN 19 453 0 10 Feb 2019
Differentiable Physics-informed Graph Networks Sungyong Seo Yan Liu PINN AI4CE 25 67 0 08 Feb 2019
Spatial Mixture Models with Learnable Deep Priors for Perceptual Grouping Jinyang Yuan Bin Li Xiangyang Xue OCL 31 11 0 07 Feb 2019
Neural Network Attributions: A Causal Perspective Aditya Chattopadhyay Piyushi Manupriya Anirban Sarkar V. Balasubramanian CML 22 144 0 06 Feb 2019
Graph Warp Module: an Auxiliary Module for Boosting the Power of Graph Neural Networks in Molecular Graph Analysis Katsuhiko Ishiguro S. Maeda Masanori Koyama GNN 32 33 0 04 Feb 2019
Graph Neural Networks with Generated Parameters for Relation Extraction Hao Zhu Yankai Lin Zhiyuan Liu Jie Fu Tat-Seng Chua Maosong Sun 24 124 0 02 Feb 2019
On the Universality of Invariant Networks Haggai Maron Ethan Fetaya Nimrod Segol Y. Lipman OOD 17 236 0 27 Jan 2019
Deep Learning on Attributed Graphs: A Journey from Graphs to Their Embeddings and Back M. Simonovsky BDL GNN 31 1 0 24 Jan 2019
Hypergraph Convolution and Hypergraph Attention S. Bai Feihu Zhang Philip Torr GNN 28 613 0 23 Jan 2019