Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Title
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 25 227 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 163 8,385 0 03 Jan 2019
Invariant and Equivariant Graph Networks Haggai Maron Heli Ben-Hamu Nadav Shamir Y. Lipman 31 494 0 24 Dec 2018
Graph Transformation Policy Network for Chemical Reaction Prediction Kien Do T. Tran Svetha Venkatesh 19 158 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 33 5,406 0 20 Dec 2018
Modular meta-learning in abstract graph networks for combinatorial generalization Ferran Alet Maria Bauzá Alberto Rodriguez Tomas Lozano-Perez L. Kaelbling GNN 19 3 0 19 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 54 1,321 0 11 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 33 224 0 03 Dec 2018
A Survey on Semantic Parsing Aishwarya Kamath Rajarshi Das 16 116 0 03 Dec 2018
Discovering Molecular Functional Groups Using Graph Convolutional Neural Networks Phillip E. Pope Soheil Kolouri Mohammad Rostami Charles E. Martin Heiko Hoffmann GNN 38 14 0 01 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 19 100 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 197 633 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 27 85 0 27 Nov 2018
Grammars and reinforcement learning for molecule optimization E. Kraev 25 6 0 27 Nov 2018
Scan2Mesh: From Unstructured Range Scans to 3D Meshes Angela Dai Matthias Nießner 3DPC 14 96 0 26 Nov 2018
Multi-task Learning over Graph Structures Pengfei Liu Jie Fu Yue Dong Xipeng Qiu Jackie C.K. Cheung GNN 10 7 0 26 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 30 55 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 28 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 21 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 30 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 25 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 19 141 0 21 Nov 2018
Uncertainty quantification of molecular property prediction using Bayesian neural network models Seongok Ryu Yongchan Kwon W. Kim BDL 21 2 0 19 Nov 2018
Pre-training Graph Neural Networks with Kernels Nicoló Navarin D. V. Tran A. Sperduti 29 27 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 20 168 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 22 29 0 15 Nov 2018
Machine Learning for Combinatorial Optimization: a Methodological Tour d'Horizon Yoshua Bengio Andrea Lodi Antoine Prouvost 89 1,353 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 27 48 0 14 Nov 2018
Learning Representations of Missing Data for Predicting Patient Outcomes Brandon M. Malone Alberto García-Durán Mathias Niepert 15 20 0 12 Nov 2018
Image-Level Attentional Context Modeling Using Nested-Graph Neural Networks Guillaume Jaume Behzad Bozorgtabar H. K. Ekenel Jean-Philippe Thiran M. Gabrani 24 2 0 09 Nov 2018
Compositional Language Understanding with Text-based Relational Reasoning Koustuv Sinha Shagun Sodhani William L. Hamilton Xin Dang NAI 9 3 0 07 Nov 2018
Fast OBDD Reordering using Neural Message Passing on Hypergraph Geon-min Kim Hwaran Lee Bo-Kyeong Kim Soo-Young Lee AI4CE 19 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 21 188 0 05 Nov 2018
Structured Neural Summarization Patrick Fernandes Miltiadis Allamanis Marc Brockschmidt GNN 27 212 0 05 Nov 2018
Towards Sparse Hierarchical Graph Classifiers Cătălina Cangea Petar Velickovic Nikola Jovanović Thomas Kipf Pietro Lio GNN 41 257 0 03 Nov 2018
Modeling Attention Flow on Graphs Xiaoran Xu Songpeng Zu Chengliang Gao Yuan Zhang Wei Feng GNN 19 11 0 01 Nov 2018
Online Planner Selection with Graph Neural Networks and Adaptive Scheduling Tengfei Ma Patrick Ferber Siyu Huo Jie Chen Michael Katz 18 33 0 01 Nov 2018
Learning to Represent Edits Pengcheng Yin Graham Neubig Miltiadis Allamanis Marc Brockschmidt Alexander L. Gaunt KELM 26 112 0 31 Oct 2018
Band gap prediction for large organic crystal structures with machine learning B. Olsthoorn R. Geilhufe S. Borysov A. Balatsky AI4CE 9 74 0 30 Oct 2018
Deep learning long-range information in undirected graphs with wave networks Matthew K. Matlock Arghya Datta N. Dang Kevin Jiang S. Joshua Swamidass GNN 36 15 0 29 Oct 2018
Mean-field theory of graph neural networks in graph partitioning T. Kawamoto Masashi Tsubaki T. Obuchi 14 57 0 29 Oct 2018
Learning and Interpreting Multi-Multi-Instance Learning Networks Alessandro Tibo M. Jaeger P. Frasconi AI4CE 30 23 0 26 Oct 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 19 38 0 26 Oct 2018
Combinatorial Optimization with Graph Convolutional Networks and Guided Tree Search Zhuwen Li Qifeng Chen V. Koltun GNN 25 472 0 25 Oct 2018
Streaming Graph Neural Networks Yao Ma Ziyi Guo Z. Ren Eric Zhao Jiliang Tang Dawei Yin GNN 21 237 0 24 Oct 2018
Analysis of Atomistic Representations Using Weighted Skip-Connections K. Nicoli Pan Kessel M. Gastegger Kristof T. Schütt 30 0 0 23 Oct 2018
Named Entity Disambiguation using Deep Learning on Graphs A. Cetoli Mohammad Akbari Stefano Bragaglia Andrew D. O'Harney Marc Sloan 17 19 0 22 Oct 2018
Optimization of Molecules via Deep Reinforcement Learning Zhenpeng Zhou S. Kearnes Li Li R. Zare Patrick F. Riley AI4CE 27 533 0 19 Oct 2018
Open Vocabulary Learning on Source Code with a Graph-Structured Cache Milan Cvitkovic Badal Singh Anima Anandkumar 29 50 0 18 Oct 2018
Investigating Object Compositionality in Generative Adversarial Networks Sjoerd van Steenkiste Karol Kurach Jürgen Schmidhuber Sylvain Gelly GAN OCL 29 20 0 17 Oct 2018