Convolutional Networks on Graphs for Learning Molecular Fingerprints

30 September 2015

David Duvenaud

D. Maclaurin

J. Aguilera-Iparraguirre

Rafael Gómez-Bombarelli

Papers citing "Convolutional Networks on Graphs for Learning Molecular Fingerprints"

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Title
HyperLearn: A Distributed Approach for Representation Learning in Datasets With Many Modalities Devanshu Arya S. Rudinac M. Worring 16 11 0 19 Sep 2019
Site-specific graph neural network for predicting protonation energy of oxygenate molecules R. Maulik Rajeev Surendran Array Prasanna Balaprakash 6 2 0 18 Sep 2019
Spatial Graph Convolutional Networks Tomasz Danel P. Spurek Jacek Tabor Marek Śmieja Lukasz Struski Agnieszka Słowik Lukasz Maziarka GNN 32 10 0 11 Sep 2019
Deep Learning for Automated Classification and Characterization of Amorphous Materials K. Swanson Shubhendu Trivedi Joshua Lequieu Kyle Swanson Risi Kondor 21 37 0 10 Sep 2019
On Proximity and Structural Role-based Embeddings in Networks: Misconceptions, Techniques, and Applications Ryan A. Rossi Di Jin Sungchul Kim Nesreen Ahmed Danai Koutra J. B. Lee 22 38 0 22 Aug 2019
Message Passing Attention Networks for Document Understanding Giannis Nikolentzos A. Tixier Michalis Vazirgiannis GNN 30 67 0 17 Aug 2019
Experimental performance of graph neural networks on random instances of max-cut Weichi Yao Afonso S. Bandeira Soledad Villar 35 38 0 15 Aug 2019
Symmetric Graph Convolutional Autoencoder for Unsupervised Graph Representation Learning Jiwoong Park Minsik Lee H. Chang Kyuewang Lee J. Choi SSL 32 232 0 07 Aug 2019
StructureNet: Hierarchical Graph Networks for 3D Shape Generation Kaichun Mo Paul Guerrero L. Yi Hao Su Peter Wonka Niloy Mitra Leonidas J. Guibas 3DPC 24 133 0 01 Aug 2019
InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization Fan-Yun Sun Jordan Hoffmann Vikas Verma Jian Tang SSL 38 840 0 31 Jul 2019
Expressive Graph Informer Networks Jaak Simm Adam Arany E. Brouwer Yves Moreau GNN 20 2 0 25 Jul 2019
Molecular activity prediction using graph convolutional deep neural network considering distance on a molecular graph Masahito Ohue Ryota Keisuke Yanagisawa Y. Akiyama GNN 10 4 0 02 Jul 2019
SMILES-X: autonomous molecular compounds characterization for small datasets without descriptors G. Lambard Ekaterina Gracheva 27 20 0 20 Jun 2019
Utilizing Edge Features in Graph Neural Networks via Variational Information Maximization Pengfei Chen Weiwen Liu Chang-Yu Hsieh Guangyong Chen Shengyu Zhang 17 21 0 13 Jun 2019
Break the Ceiling: Stronger Multi-scale Deep Graph Convolutional Networks Sitao Luan Mingde Zhao Xiao-Wen Chang Doina Precup GNN 34 155 0 05 Jun 2019
Exact Combinatorial Optimization with Graph Convolutional Neural Networks Maxime Gasse Didier Chételat Nicola Ferroni Laurent Charlin Andrea Lodi GNN CML 46 470 0 04 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 26 201 0 02 Jun 2019
Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph Kernels S. Du Kangcheng Hou Barnabás Póczós Ruslan Salakhutdinov Ruosong Wang Keyulu Xu 12 268 0 30 May 2019
Graph Normalizing Flows Jenny Liu Aviral Kumar Jimmy Ba J. Kiros Kevin Swersky BDL GNN AI4CE 19 155 0 30 May 2019
Neural Consciousness Flow Xiaoran Xu Wei Feng Zhiqing Sun Zhihong Deng GNN AI4CE 27 2 0 30 May 2019
On the equivalence between graph isomorphism testing and function approximation with GNNs Zhengdao Chen Soledad Villar Lei Chen Joan Bruna 20 275 0 29 May 2019
Incidence Networks for Geometric Deep Learning Marjan Albooyeh Daniele Bertolini Siamak Ravanbakhsh GNN 26 26 0 27 May 2019
Provably Powerful Graph Networks Haggai Maron Heli Ben-Hamu Hadar Serviansky Y. Lipman 25 563 0 27 May 2019
Graph Convolutional Gaussian Processes Ian Walker Ben Glocker GNN 14 35 0 14 May 2019
Correlated Variational Auto-Encoders Da Tang Dawen Liang Tony Jebara Nicholas Ruozzi CML GNN 16 21 0 14 May 2019
Graph U-Nets Hongyang Gao Shuiwang Ji AI4CE SSL SSeg GNN 27 1,062 0 11 May 2019
Neural 3D Morphable Models: Spiral Convolutional Networks for 3D Shape Representation Learning and Generation Giorgos Bouritsas Sergiy Bokhnyak Stylianos Ploumpis M. Bronstein S. Zafeiriou MedIm 3DH 26 161 0 08 May 2019
Stability and Generalization of Graph Convolutional Neural Networks Saurabh Verma Zhi-Li Zhang GNN MLT 24 153 0 03 May 2019
Graph Convolutional Networks with EigenPooling Yao Ma Suhang Wang Charu C. Aggarwal Jiliang Tang GNN 37 331 0 30 Apr 2019
Graph Matching Networks for Learning the Similarity of Graph Structured Objects Yujia Li Chenjie Gu T. Dullien Oriol Vinyals Pushmeet Kohli 63 510 0 29 Apr 2019
Graph Kernels: A Survey Giannis Nikolentzos Giannis Siglidis Michalis Vazirgiannis 33 118 0 27 Apr 2019
D-VAE: A Variational Autoencoder for Directed Acyclic Graphs Muhan Zhang Shali Jiang Zhicheng Cui Roman Garnett Yixin Chen GNN BDL CML 26 196 0 24 Apr 2019
Exploring Structure-Adaptive Graph Learning for Robust Semi-Supervised Classification Xiang Gao Wei Hu Zongming Guo GNN 20 1 0 23 Apr 2019
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout I. Cortés-Ciriano A. Bender OOD 31 47 0 12 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
DAGCN: Dual Attention Graph Convolutional Networks Fengwen Chen Shirui Pan Jing Jiang Huan Huo Guodong Long GNN 19 50 0 04 Apr 2019
Clique pooling for graph classification Enxhell Luzhnica Ben Day Pietro Lió GNN 14 36 0 31 Mar 2019
Structural Neural Encoders for AMR-to-text Generation Marco Damonte Shay B. Cohen 30 70 0 27 Mar 2019
Tiered Latent Representations and Latent Spaces for Molecular Graphs Daniel T. Chang AI4CE BDL 18 7 0 21 Mar 2019
Knowledge Graph Convolutional Networks for Recommender Systems Hongwei Wang Miao Zhao Xing Xie Wenjie Li M. Guo 19 910 0 18 Mar 2019
Transfer Learning Using Ensemble Neural Networks for Organic Solar Cell Screening Arindam Paul Dipendra Jha Reda Al-Bahrani W. Liao A. Choudhary Ankit Agrawal 13 20 0 07 Mar 2019
Relational Pooling for Graph Representations R. Murphy Balasubramaniam Srinivasan Vinayak A. Rao Bruno Ribeiro GNN 33 256 0 06 Mar 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 1,040 0 26 Feb 2019
Graph Neural Processes: Towards Bayesian Graph Neural Networks Andrew N. Carr David Wingate BDL 37 12 0 26 Feb 2019
Learning Vertex Convolutional Networks for Graph Classification Lu Bai Lixin Cui Shu Wu Yuhang Jiao Edwin R. Hancock GNN 19 1 0 26 Feb 2019
An Attention Enhanced Graph Convolutional LSTM Network for Skeleton-Based Action Recognition Chenyang Si Wentao Chen Wei Wang Liang Wang Tieniu Tan 31 705 0 25 Feb 2019
Graph Adversarial Training: Dynamically Regularizing Based on Graph Structure Fuli Feng Xiangnan He Jie Tang Tat-Seng Chua OOD AAML 28 216 0 20 Feb 2019
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning Yao Zhang A. Lee 16 101 0 03 Feb 2019
Human Pose Estimation with Spatial Contextual Information Hong Zhang Hao Ouyang Shu-Lin Liu Xiaojuan Qi Xiaoyong Shen Ruigang Yang Jiaya Jia 3DH 25 83 0 07 Jan 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 22 227 0 06 Jan 2019