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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
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 50 111 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 53 135 0 14 Feb 2019
Context-Aware Visual Compatibility Prediction Guillem Cucurull Perouz Taslakian David Vazquez 87 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 113 470 0 10 Feb 2019
Differentiable Physics-informed Graph Networks Sungyong Seo Yan Liu PINN AI4CE 94 67 0 08 Feb 2019
Neural Network Attributions: A Causal Perspective Aditya Chattopadhyay Piyushi Manupriya Anirban Sarkar V. Balasubramanian CML 102 146 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 87 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 99 127 0 02 Feb 2019
On the Universality of Invariant Networks Haggai Maron Ethan Fetaya Nimrod Segol Y. Lipman OOD 185 240 0 27 Jan 2019
Hypergraph Convolution and Hypergraph Attention S. Bai Feihu Zhang Philip Torr GNN 116 635 0 23 Jan 2019
Typed Graph Networks Marcelo O. R. Prates Pedro H. C. Avelar Henrique Lemos Marco Gori Luís C. Lamb GNN 55 6 0 23 Jan 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 100 228 0 06 Jan 2019
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 848 8,633 0 03 Jan 2019
Invariant and Equivariant Graph Networks Haggai Maron Heli Ben-Hamu Nadav Shamir Y. Lipman 176 508 0 24 Dec 2018
Graph Transformation Policy Network for Chemical Reaction Prediction Kien Do T. Tran Svetha Venkatesh 123 163 0 22 Dec 2018
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.2K 5,596 0 20 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 240 1,342 0 11 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 117 231 0 03 Dec 2018
A Survey on Semantic Parsing Aishwarya Kamath Rajarshi Das 148 118 0 03 Dec 2018
Scalable Graph Learning for Anti-Money Laundering: A First Look Mark Weber Jie Chen Toyotaro Suzumura A. Pareja Tengfei Ma H. Kanezashi Tim Kaler C. E. Leiserson Tao B. Schardl 76 105 0 30 Nov 2018
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 299 662 0 29 Nov 2018
Using Attribution to Decode Dataset Bias in Neural Network Models for Chemistry Kevin McCloskey Ankur Taly Federico Monti M. Brenner Lucy J. Colwell 71 86 0 27 Nov 2018
Scan2Mesh: From Unstructured Range Scans to 3D Meshes Angela Dai Matthias Nießner 3DPC 76 99 0 26 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 93 57 0 24 Nov 2018
Spectral Multigraph Networks for Discovering and Fusing Relationships in Molecules Boris Knyazev Xiao Lin Mohamed R. Amer Graham W. Taylor GNN 67 31 0 23 Nov 2018
Steerable Wavelet Scattering for 3D Atomic Systems with Application to Li-Si Energy Prediction Xavier Brumwell Paul Sinz K. Kim Y. Qi M. Hirn 46 8 0 21 Nov 2018
Graph Refinement based Airway Extraction using Mean-Field Networks and Graph Neural Networks Raghavendra Selvan Thomas Kipf Max Welling Antonio Garcia-Uceda Juarez J. Pedersen Jens Petersen Marleen de Bruijne 72 12 0 21 Nov 2018
Contextualized Non-local Neural Networks for Sequence Learning Pengfei Liu Shuaichen Chang Xuanjing Huang Jian Tang Jackie C.K. Cheung 68 47 0 21 Nov 2018
Rapid Prediction of Electron-Ionization Mass Spectrometry using Neural Networks Jennifer N. Wei David Belanger Ryan P. Adams D. Sculley 57 144 0 21 Nov 2018
Uncertainty quantification of molecular property prediction using Bayesian neural network models Seongok Ryu Yongchan Kwon W. Kim BDL 30 2 0 19 Nov 2018
Pre-training Graph Neural Networks with Kernels Nicoló Navarin D. V. Tran A. Sperduti 91 28 0 16 Nov 2018
Learning to Predict the Cosmological Structure Formation Siyu He Yin Li Yu Feng S. Ho Siamak Ravanbakhsh Wei Chen Barnabás Póczós 92 172 0 15 Nov 2018
Graph Convolutional Neural Networks for Polymers Property Prediction M. Zeng J. Kumar Zengfeng Zeng R. Savitha V. Chandrasekhar K. Hippalgaonkar GNN 72 29 0 15 Nov 2018
Machine Learning for Combinatorial Optimization: a Methodological Tour d'Horizon Yoshua Bengio Andrea Lodi Antoine Prouvost 157 1,405 0 15 Nov 2018
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Prediction Soumya Sanyal J. Balachandran N. Yadati Abhishek Kumar Padmini Rajagopalan Suchismita Sanyal Partha P. Talukdar 68 49 0 14 Nov 2018
Learning Representations of Missing Data for Predicting Patient Outcomes Brandon M. Malone Alberto García-Durán Mathias Niepert 62 20 0 12 Nov 2018
Fast OBDD Reordering using Neural Message Passing on Hypergraph Geon-min Kim Hwaran Lee Bo-Kyeong Kim Soo-Young Lee AI4CE 26 2 0 06 Nov 2018
Janossy Pooling: Learning Deep Permutation-Invariant Functions for Variable-Size Inputs R. Murphy Balasubramaniam Srinivasan Vinayak A. Rao Yun Liang 129 193 0 05 Nov 2018
Structured Neural Summarization Patrick Fernandes Miltiadis Allamanis Marc Brockschmidt GNN 113 212 0 05 Nov 2018
Towards Sparse Hierarchical Graph Classifiers Cătălina Cangea Petar Velickovic Nikola Jovanović Thomas Kipf Pietro Lio GNN 219 260 0 03 Nov 2018
Online Planner Selection with Graph Neural Networks and Adaptive Scheduling Tengfei Ma Patrick Ferber Siyu Huo Jie Chen Michael Katz 81 33 0 01 Nov 2018
Learning to Represent Edits Pengcheng Yin Graham Neubig Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt KELM 78 112 0 31 Oct 2018
Mean-field theory of graph neural networks in graph partitioning T. Kawamoto Masashi Tsubaki T. Obuchi 117 58 0 29 Oct 2018
Learning and Interpreting Multi-Multi-Instance Learning Networks Alessandro Tibo M. Jaeger P. Frasconi AI4CE 141 23 0 26 Oct 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 81 38 0 26 Oct 2018
Combinatorial Optimization with Graph Convolutional Networks and Guided Tree Search Zhuwen Li Qifeng Chen V. Koltun GNN 110 481 0 25 Oct 2018
Streaming Graph Neural Networks Yao Ma Ziyi Guo Zhaochun Ren Eric Zhao Jiliang Tang Dawei Yin GNN 71 240 0 24 Oct 2018
Named Entity Disambiguation using Deep Learning on Graphs A. Cetoli Mohammad Akbari Stefano Bragaglia Andrew D. O'Harney Marc Sloan 75 21 0 22 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 143 543 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