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 / 508 papers shown

Title
Graph2Seq: Graph to Sequence Learning with Attention-based Neural Networks Kun Xu Lingfei Wu Zhiguo Wang Yansong Feng Michael Witbrock V. Sheinin GNN 25 171 0 03 Apr 2018
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 16 296 0 28 Mar 2018
Referring Relationships Ranjay Krishna Ines Chami Michael S. Bernstein Li Fei-Fei 22 94 0 28 Mar 2018
Graph Partition Neural Networks for Semi-Supervised Classification Renjie Liao Marc Brockschmidt Daniel Tarlow Alexander L. Gaunt R. Urtasun R. Zemel GNN 22 76 0 16 Mar 2018
Deep Models of Interactions Across Sets Jason S. Hartford Devon R. Graham Kevin Leyton-Brown Siamak Ravanbakhsh 22 157 0 07 Mar 2018
Visualizing Convolutional Neural Network Protein-Ligand Scoring Joshua E. Hochuli Alec Helbling Tamar Skaist Matthew Ragoza D. Koes FAtt 11 65 0 06 Mar 2018
A Comparative Study of Pairwise Learning Methods based on Kernel Ridge Regression Michiel Stock T. Pahikkala A. Airola B. De Baets Willem Waegeman 19 24 0 05 Mar 2018
Bioinformatics and Medicine in the Era of Deep Learning D. Bacciu P. Lisboa José D. Martín R. Stoean A. Vellido AI4CE BDL 33 17 0 27 Feb 2018
Link Prediction Based on Graph Neural Networks Muhan Zhang Yixin Chen GNN 17 1,897 0 27 Feb 2018
Edge Attention-based Multi-Relational Graph Convolutional Networks Chao Shang Qinqing Liu Ko-Shin Chen Jiangwen Sun Jin Lu Jinfeng Yi J. Bi GNN 32 93 0 14 Feb 2018
On the Generalization of Equivariance and Convolution in Neural Networks to the Action of Compact Groups Risi Kondor Shubhendu Trivedi MLT 45 487 0 11 Feb 2018
FastGCN: Fast Learning with Graph Convolutional Networks via Importance Sampling Jie Chen Tengfei Ma Cao Xiao GNN 21 1,504 0 30 Jan 2018
HONE: Higher-Order Network Embeddings Ryan A. Rossi Nesreen Ahmed Eunyee Koh Sungchul Kim Anup B. Rao Yasin Abbasi-Yadkori 21 22 0 28 Jan 2018
Spatial Temporal Graph Convolutional Networks for Skeleton-Based Action Recognition Sijie Yan Yuanjun Xiong Dahua Lin GNN 56 4,091 0 23 Jan 2018
Adaptive Graph Convolutional Neural Networks Ruoyu Li Sheng Wang Feiyun Zhu Junzhou Huang GNN 26 746 0 10 Jan 2018
Covariant Compositional Networks For Learning Graphs Risi Kondor H. Son Horace Pan Brandon M. Anderson Shubhendu Trivedi GNN 33 165 0 07 Jan 2018
FoldingNet: Point Cloud Auto-encoder via Deep Grid Deformation Yaoqing Yang Chen Feng Yiru Shen Dong Tian 3DPC 40 75 0 19 Dec 2017
DGCNN: Disordered Graph Convolutional Neural Network Based on the Gaussian Mixture Model Bo Wu Yang Liu B. Lang Lei Huang 11 68 0 10 Dec 2017
Using Rule-Based Labels for Weak Supervised Learning: A ChemNet for Transferable Chemical Property Prediction Garrett B. Goh Charles Siegel Abhinav Vishnu Nathan Oken Hodas 18 90 0 07 Dec 2017
A Semantic Loss Function for Deep Learning with Symbolic Knowledge Jingyi Xu Zilu Zhang Tal Friedman Yitao Liang Guy Van den Broeck 38 445 0 29 Nov 2017
Residual Gated Graph ConvNets Xavier Bresson T. Laurent GNN 25 461 0 20 Nov 2017
Learning Structural Node Embeddings Via Diffusion Wavelets Claire Donnat Marinka Zitnik David Hallac J. Leskovec GNN DiffM 19 386 0 27 Oct 2017
Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks Matthew Ragoza Lillian Turner D. Koes 22 16 0 20 Oct 2017
A Comprehensive Survey of Graph Embedding: Problems, Techniques and Applications Hongyun Cai V. Zheng Kevin Chen-Chuan Chang AI4TS 27 1,780 0 22 Sep 2017
Representation Learning on Graphs: Methods and Applications William L. Hamilton Rex Ying J. Leskovec GNN 32 1,966 0 17 Sep 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 39 76 0 16 Sep 2017
Mesh-based Autoencoders for Localized Deformation Component Analysis Qingyang Tan Lin Gao Yu-Kun Lai Jie-jin Yang Shi-hong Xia 29 64 0 13 Sep 2017
Variational Reasoning for Question Answering with Knowledge Graph Yuyu Zhang H. Dai Zornitsa Kozareva Alex Smola Le Song 20 467 0 12 Sep 2017
Learning Graph-Level Representation for Drug Discovery Junying Li Deng Cai Xiaofei He GNN AI4CE 18 115 0 12 Sep 2017
Learning Graph Topological Features via GAN Weiyi Liu Hal Cooper Min Hwan Oh Fucai Yu Pin-Yu Chen Toyotaro Suzumura Guangmin Hu GAN AI4CE 17 25 0 11 Sep 2017
Learning Graph While Training: An Evolving Graph Convolutional Neural Network Ruoyu Li Junzhou Huang GNN 22 7 0 10 Aug 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 35 1,049 0 26 Jun 2017
VAIN: Attentional Multi-agent Predictive Modeling Yedid Hoshen GNN 41 237 0 19 Jun 2017
Learning Local Receptive Fields and their Weight Sharing Scheme on Graphs Jean-Charles Vialatte Vincent Gripon G. Coppin 9 5 0 08 Jun 2017
Generalized Value Iteration Networks: Life Beyond Lattices Sufeng Niu Siheng Chen Hanyu Guo Colin Targonski M. C. Smith J. Kovacevic GNN 19 53 0 08 Jun 2017
Deriving Neural Architectures from Sequence and Graph Kernels Tao Lei Wengong Jin Regina Barzilay Tommi Jaakkola GNN 45 137 0 25 May 2017
CayleyNets: Graph Convolutional Neural Networks with Complex Rational Spectral Filters Ron Levie Federico Monti Xavier Bresson M. Bronstein GNN 33 657 0 22 May 2017
Graph Embedding Techniques, Applications, and Performance: A Survey Palash Goyal Emilio Ferrara GNN AI4TS 24 1,721 0 08 May 2017
GRASS: Generative Recursive Autoencoders for Shape Structures Jun Li Kai Xu S. Chaudhuri Ersin Yumer Hao Zhang Leonidas J. Guibas 3DV 50 185 0 05 May 2017
Bootstrapping Graph Convolutional Neural Networks for Autism Spectrum Disorder Classification Rushil Anirudh Jayaraman J. Thiagarajan 25 90 0 24 Apr 2017
Dynamic Graph Convolutional Networks Franco Manessi A. Rozza M. Manzo GNN 19 364 0 20 Apr 2017
Dynamic Edge-Conditioned Filters in Convolutional Neural Networks on Graphs M. Simonovsky N. Komodakis GNN 21 1,220 0 10 Apr 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 48 7,312 0 04 Apr 2017
Modeling Relational Data with Graph Convolutional Networks M. Schlichtkrull Thomas Kipf Peter Bloem Rianne van den Berg Ivan Titov Max Welling GNN 57 4,728 0 17 Mar 2017
Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling Diego Marcheggiani Ivan Titov GNN NAI 11 827 0 14 Mar 2017
Deep Sets Manzil Zaheer Satwik Kottur Siamak Ravanbakhsh Barnabás Póczós Ruslan Salakhutdinov Alex Smola 69 2,419 0 10 Mar 2017
Robust Spatial Filtering with Graph Convolutional Neural Networks F. Such Shagan Sah Miguel Domínguez Suhas Pillai Chao Zhang A. Michael N. Cahill R. Ptucha GNN 29 140 0 02 Mar 2017
A Unifying View of Explicit and Implicit Feature Maps of Graph Kernels Nils M. Kriege Marion Neumann Christopher Morris Kristian Kersting Petra Mutzel 31 22 0 02 Mar 2017
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 181 1,778 0 02 Mar 2017
The More You Know: Using Knowledge Graphs for Image Classification Kenneth Marino Ruslan Salakhutdinov Abhinav Gupta GNN OCL 21 345 0 14 Dec 2016