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"

50 / 621 papers shown

Title
Graph U-Nets Hongyang Gao Shuiwang Ji AI4CE SSL SSeg GNN 39 1,066 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 Stefanos Zafeiriou MedIm 3DH 26 163 0 08 May 2019
Stability and Generalization of Graph Convolutional Neural Networks Saurabh Verma Zhi-Li Zhang GNN MLT 37 154 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 66 517 0 29 Apr 2019
Graph Kernels: A Survey Giannis Nikolentzos Giannis Siglidis Michalis Vazirgiannis 36 120 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 37 198 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
Context-Aware Zero-Shot Recognition Ruotian Luo Ning Zhang Bohyung Han L. Yang 25 31 0 19 Apr 2019
RepGN:Object Detection with Relational Proposal Graph Network Xingjian Du Xuan Shi Risheng Huang ObjD 25 8 0 18 Apr 2019
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout I. Cortés-Ciriano A. Bender OOD 36 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 30 50 0 04 Apr 2019
Clique pooling for graph classification Enxhell Luzhnica Ben Day Pietro Lio GNN 29 36 0 31 Mar 2019
A Survey on Graph Kernels Nils M. Kriege Fredrik D. Johansson Christopher Morris 26 407 0 28 Mar 2019
Structural Neural Encoders for AMR-to-text Generation Marco Damonte Shay B. Cohen 33 70 0 27 Mar 2019
Tiered Latent Representations and Latent Spaces for Molecular Graphs Daniel T. Chang AI4CE BDL 38 7 0 21 Mar 2019
Knowledge Graph Convolutional Networks for Recommender Systems Hongwei Wang Miao Zhao Xing Xie Wenjie Li Minyi Guo 27 912 0 18 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
Transfer Learning Using Ensemble Neural Networks for Organic Solar Cell Screening Arindam Paul Dipendra Jha Reda Al-Bahrani W. Liao A. Choudhary Ankit Agrawal 18 20 0 07 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
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
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 31 707 0 25 Feb 2019
Graph Adversarial Training: Dynamically Regularizing Based on Graph Structure Fuli Feng Xiangnan He Jie Tang Tat-Seng Chua OOD AAML 34 219 0 20 Feb 2019
Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning Yao Zhang A. Lee 19 101 0 03 Feb 2019
Deep Learning on Attributed Graphs: A Journey from Graphs to Their Embeddings and Back M. Simonovsky BDL GNN 34 1 0 24 Jan 2019
Hypergraph Convolution and Hypergraph Attention S. Bai Feihu Zhang Philip Torr GNN 31 613 0 23 Jan 2019
Skeleton-based Action Recognition of People Handling Objects Sunoh Kim Kimin Yun Jongyoul Park J. Choi 29 37 0 21 Jan 2019
Human Pose Estimation with Spatial Contextual Information Hong Zhang Hao Ouyang Shu Liu Xiaojuan Qi Xiaoyong Shen Ruigang Yang Jiaya Jia 3DH 38 83 0 07 Jan 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 25 227 0 06 Jan 2019
Graph Neural Networks with convolutional ARMA filters F. Bianchi Daniele Grattarola L. Livi Cesare Alippi GNN 27 388 0 05 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 172 8,393 0 03 Jan 2019
Adversarial Attack and Defense on Graph Data: A Survey Lichao Sun Yingtong Dou Carl Yang Ji Wang Yixin Liu Philip S. Yu Lifang He Yangqiu Song GNN AAML 23 275 0 26 Dec 2018
Graph Transformation Policy Network for Chemical Reaction Prediction Kien Do T. Tran Svetha Venkatesh 38 158 0 22 Dec 2018
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng-Fu Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 43 5,416 0 20 Dec 2018
Neighbourhood Watch: Referring Expression Comprehension via Language-guided Graph Attention Networks Peng Wang Qi Wu Jiewei Cao Chunhua Shen Lianli Gao Anton Van Den Hengel ObjD 22 252 0 12 Dec 2018
Deep Learning on Graphs: A Survey Ziwei Zhang Peng Cui Wenwu Zhu GNN 59 1,321 0 11 Dec 2018
ZerNet: Convolutional Neural Networks on Arbitrary Surfaces via Zernike Local Tangent Space Estimation Zhiyu Sun Ethan Rooke Jerome Charton Yusen He Jia Lu Stephen Seung-Yeob Baek 29 21 0 03 Dec 2018
Learning Multimodal Graph-to-Graph Translation for Molecular Optimization Wengong Jin Kevin Kaichuang Yang Regina Barzilay Tommi Jaakkola 38 224 0 03 Dec 2018
Graph Node-Feature Convolution for Representation Learning Li Zhang Heda Song Nikolaos Aletras Haiping Lu GNN SSL 20 13 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 206 633 0 29 Nov 2018
Optimized Skeleton-based Action Recognition via Sparsified Graph Regression Xiang Gao Wei Hu Jiaxiang Tang Jiaying Liu Zongming Guo 3DH GNN 32 23 0 29 Nov 2018
Bayesian graph convolutional neural networks for semi-supervised classification Yingxue Zhang Soumyasundar Pal Mark Coates Deniz Üstebay GNN BDL 21 227 0 27 Nov 2018
Graph Learning-Convolutional Networks Bo Jiang Ziyan Zhang Doudou Lin Jin Tang GNN SSL 33 5 0 25 Nov 2018
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 30 55 0 24 Nov 2018
On Filter Size in Graph Convolutional Networks D. V. Tran Nicoló Navarin A. Sperduti GNN 49 50 0 23 Nov 2018
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images I. Cortés-Ciriano A. Bender MedIm 30 51 0 22 Nov 2018