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
Vertex Feature Encoding and Hierarchical Temporal Modeling in a Spatial-Temporal Graph Convolutional Network for Action Recognition Konstantinos Papadopoulos Enjie Ghorbel Djamila Aouada Björn E. Ottersten GNN 93 42 0 20 Dec 2019
Neural Design Network: Graphic Layout Generation with Constraints Hsin-Ying Lee Lu Jiang Irfan Essa Madison Le Haifeng Gong Ming-Hsuan Yang Weilong Yang 40 136 0 19 Dec 2019
Multi-Channel Graph Convolutional Networks Kaixiong Zhou Qingquan Song Xiao Shi Huang Daochen Zha Na Zou Xia Hu 22 6 0 17 Dec 2019
Graph Neural Networks for Decentralized Multi-Robot Path Planning Qingbiao Li Fernando Gama Alejandro Ribeiro Amanda Prorok 42 247 0 12 Dec 2019
Dual-Attention Graph Convolutional Network Xueyao Zhang Tong Zhang Wenting Zhao Zhen Cui Jian Yang GNN 25 8 0 28 Nov 2019
CASTER: Predicting Drug Interactions with Chemical Substructure Representation Kexin Huang Cao Xiao T. Hoang Lucas Glass Jimeng Sun 30 124 0 15 Nov 2019
Multi-hop Convolutions on Weighted Graphs Qikui Zhu Bo Du Pingkun Yan 17 15 0 12 Nov 2019
Bayesian Graph Convolutional Neural Networks using Node Copying Soumyasundar Pal Florence Regol Mark Coates BDL GNN 38 12 0 08 Nov 2019
Graph Transformer Networks Seongjun Yun Minbyul Jeong Raehyun Kim Jaewoo Kang Hyunwoo J. Kim 72 947 0 06 Nov 2019
Hyperbolic Graph Neural Networks Qi Liu Maximilian Nickel Douwe Kiela AI4CE GNN 45 372 0 28 Oct 2019
Diffusion Improves Graph Learning Johannes Klicpera Stefan Weißenberger Stephan Günnemann GNN 68 687 0 28 Oct 2019
Tensor Programs I: Wide Feedforward or Recurrent Neural Networks of Any Architecture are Gaussian Processes Greg Yang 33 194 0 28 Oct 2019
PRNet: Self-Supervised Learning for Partial-to-Partial Registration Yue Wang Justin Solomon SSL 3DPC 28 379 0 27 Oct 2019
Improving Graph Attention Networks with Large Margin-based Constraints Guangtao Wang Rex Ying Jing-ling Huang J. Leskovec 22 80 0 25 Oct 2019
Machine Learning for Scent: Learning Generalizable Perceptual Representations of Small Molecules Benjamín Sánchez-Lengeling Jennifer N. Wei Brian K. Lee R. C. Gerkin Alán Aspuru-Guzik Alexander B. Wiltschko GNN 25 93 0 23 Oct 2019
Personalized Graph Neural Networks with Attention Mechanism for Session-Aware Recommendation Mengqi Zhang Shu Wu Meng Gao Xin Jiang Ke Xu Liang Wang 27 43 0 20 Oct 2019
DeepGCNs: Making GCNs Go as Deep as CNNs Ge Li Matthias Muller Guocheng Qian Itzel C. Delgadillo Abdulellah Abualshour Ali K. Thabet Guohao Li 3DPC GNN 37 169 0 15 Oct 2019
Text Level Graph Neural Network for Text Classification Lianzhe Huang Dehong Ma Sujian Li Xiaodong Zhang Houfeng WANG GNN 47 262 0 06 Oct 2019
GENN: Predicting Correlated Drug-drug Interactions with Graph Energy Neural Networks Tengfei Ma Junyuan Shang Cao Xiao Jimeng Sun GNN 19 13 0 04 Oct 2019
Learning Robust Representations with Graph Denoising Policy Network Lu Wang Wenchao Yu Wei Wang Wei Cheng Wei Zhang H. Zha Xiaofeng He Haifeng Chen OOD 14 26 0 04 Oct 2019
Graph Analysis and Graph Pooling in the Spatial Domain M. Rahmani M. Liakata GNN 42 3 0 03 Oct 2019
Predicting materials properties without crystal structure: Deep representation learning from stoichiometry Rhys E. A. Goodall A. Lee 21 254 0 01 Oct 2019
On the Equivalence between Positional Node Embeddings and Structural Graph Representations Balasubramaniam Srinivasan Bruno Ribeiro 19 27 0 01 Oct 2019
Realtime Simulation of Thin-Shell Deformable Materials using CNN-Based Mesh Embedding Qingyang Tan Zherong Pan Lin Gao Tianyi Zhou AI4CE 19 22 0 26 Sep 2019
A Generative Model for Molecular Distance Geometry G. Simm José Miguel Hernández-Lobato GAN 29 107 0 25 Sep 2019
Jointly Learning Entity and Relation Representations for Entity Alignment Yuting Wu Xiao Liu Yansong Feng Zheng Wang Dongyan Zhao 27 152 0 20 Sep 2019
HyperLearn: A Distributed Approach for Representation Learning in Datasets With Many Modalities Devanshu Arya S. Rudinac M. Worring 23 11 0 19 Sep 2019
Site-specific graph neural network for predicting protonation energy of oxygenate molecules R. Maulik Rajeev Surendran Array Prasanna Balaprakash 16 2 0 18 Sep 2019
Spatial Graph Convolutional Networks Tomasz Danel Przemysław 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 24 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 30 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 43 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 43 232 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 33 133 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 50 844 0 31 Jul 2019
Expressive Graph Informer Networks Jaak Simm Adam Arany E. Brouwer Yves Moreau GNN 28 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 22 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
Hierarchical Taxonomy-Aware and Attentional Graph Capsule RCNNs for Large-Scale Multi-Label Text Classification Hao Peng Jianxin Li Qiran Gong Senzhang Wang Lifang He Bo Li Lihong Wang Philip S. Yu GNN 19 141 0 09 Jun 2019
A Two-Step Graph Convolutional Decoder for Molecule Generation Xavier Bresson T. Laurent 30 60 0 08 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 66 475 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 58 203 0 02 Jun 2019
Explainability Techniques for Graph Convolutional Networks Federico Baldassarre Hossein Azizpour GNN FAtt 33 264 0 31 May 2019
Graph Neural Tangent Kernel: Fusing Graph Neural Networks with Graph Kernels S. Du Kangcheng Hou Barnabás Póczós Ruslan Salakhutdinov Ruosong Wang Keyulu Xu 23 271 0 30 May 2019
Graph Normalizing Flows Jenny Liu Aviral Kumar Jimmy Ba J. Kiros Kevin Swersky BDL GNN AI4CE 27 155 0 30 May 2019
Neural Consciousness Flow Xiaoran Xu Wei Feng Zhiqing Sun Zhihong Deng GNN AI4CE 27 2 0 30 May 2019
Path-Augmented Graph Transformer Network Benson Chen Regina Barzilay Tommi Jaakkola ViT GNN 28 59 0 29 May 2019