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 / 617 papers shown

Title
Deep Models of Interactions Across Sets Jason S. Hartford Devon R. Graham Kevin Leyton-Brown Siamak Ravanbakhsh 30 157 0 07 Mar 2018
Visualizing Convolutional Neural Network Protein-Ligand Scoring Joshua E. Hochuli Alec Helbling Tamar Skaist Matthew Ragoza D. Koes FAtt 16 65 0 06 Mar 2018
N-body Networks: a Covariant Hierarchical Neural Network Architecture for Learning Atomic Potentials Risi Kondor AI4CE 38 106 0 05 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 27 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 19 1,902 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 35 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 62 488 0 11 Feb 2018
FastGCN: Fast Learning with Graph Convolutional Networks via Importance Sampling Jie Chen Tengfei Ma Cao Xiao GNN 64 1,506 0 30 Jan 2018
HONE: Higher-Order Network Embeddings Ryan A. Rossi Nesreen Ahmed Eunyee Koh Sungchul Kim Anup B. Rao Yasin Abbasi-Yadkori 29 22 0 28 Jan 2018
Spatial Temporal Graph Convolutional Networks for Skeleton-Based Action Recognition Sijie Yan Yuanjun Xiong Dahua Lin GNN 104 4,095 0 23 Jan 2018
Adaptive Graph Convolutional Neural Networks Ruoyu Li Sheng Wang Feiyun Zhu Junzhou Huang GNN 26 747 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 76 0 19 Dec 2017
DGCNN: Disordered Graph Convolutional Neural Network Based on the Gaussian Mixture Model Bo Wu Yang Liu B. Lang Lei Huang 27 69 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 21 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 49 446 0 29 Nov 2017
Residual Gated Graph ConvNets Xavier Bresson T. Laurent GNN 36 465 0 20 Nov 2017
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models P. Schwaller T. Gaudin D. Lanyi C. Bekas Teodoro Laino 42 277 0 13 Nov 2017
Few-Shot Learning with Graph Neural Networks Victor Garcia Satorras Joan Bruna GNN 54 1,230 0 10 Nov 2017
Learning Structural Node Embeddings Via Diffusion Wavelets Claire Donnat Marinka Zitnik David Hallac J. Leskovec GNN DiffM 30 386 0 27 Oct 2017
Ligand Pose Optimization with Atomic Grid-Based Convolutional Neural Networks Matthew Ragoza Lillian Turner D. Koes 32 16 0 20 Oct 2017
Premise Selection for Theorem Proving by Deep Graph Embedding Mingzhe Wang Yihe Tang Jian Wang Jia Deng 32 132 0 28 Sep 2017
A Comprehensive Survey of Graph Embedding: Problems, Techniques and Applications Hongyun Cai V. Zheng Kevin Chen-Chuan Chang AI4TS 53 1,782 0 22 Sep 2017
Representation Learning on Graphs: Methods and Applications William L. Hamilton Rex Ying J. Leskovec GNN 58 1,967 0 17 Sep 2017
Constrained Bayesian Optimization for Automatic Chemical Design Ryan-Rhys Griffiths José Miguel Hernández-Lobato BDL 44 76 0 16 Sep 2017
Mesh-based Autoencoders for Localized Deformation Component Analysis Qingyang Tan Lin Gao Yu-Kun Lai Jie Yang Shi-hong Xia 35 64 0 13 Sep 2017
Variational Reasoning for Question Answering with Knowledge Graph Yuyu Zhang H. Dai Zornitsa Kozareva Alex Smola Le Song 31 468 0 12 Sep 2017
Learning Graph-Level Representation for Drug Discovery Junying Li Deng Cai Xiaofei He GNN AI4CE 29 115 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 25 25 0 11 Sep 2017
Semantic Preserving Embeddings for Generalized Graphs Pedro Almagro Blanco Fernando Sancho-Caparrini 23 0 0 07 Sep 2017
Learning Graph While Training: An Evolving Graph Convolutional Neural Network Ruoyu Li Junzhou Huang GNN 33 7 0 10 Aug 2017
Convolutional 2D Knowledge Graph Embeddings Tim Dettmers Pasquale Minervini Pontus Stenetorp Sebastian Riedel GNN 3DV 80 2,575 0 05 Jul 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 55 1,053 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 25 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 27 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
Supervised Community Detection with Line Graph Neural Networks Zhengdao Chen Xiang Li Joan Bruna 27 78 0 23 May 2017
CayleyNets: Graph Convolutional Neural Networks with Complex Rational Spectral Filters Ron Levie Federico Monti Xavier Bresson M. Bronstein GNN 44 658 0 22 May 2017
Graph Embedding Techniques, Applications, and Performance: A Survey Palash Goyal Emilio Ferrara GNN AI4TS 35 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 61 185 0 05 May 2017
A Generalization of Convolutional Neural Networks to Graph-Structured Data Yotam Hechtlinger Purvasha Chakravarti Jining Qin GNN 24 87 0 26 Apr 2017
Bootstrapping Graph Convolutional Neural Networks for Autism Spectrum Disorder Classification Rushil Anirudh Jayaraman J. Thiagarajan 33 90 0 24 Apr 2017
Dynamic Graph Convolutional Networks Franco Manessi A. Rozza M. Manzo GNN 33 365 0 20 Apr 2017
Dynamic Edge-Conditioned Filters in Convolutional Neural Networks on Graphs M. Simonovsky N. Komodakis GNN 21 1,222 0 10 Apr 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 137 7,334 0 04 Apr 2017
SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules E. Bjerrum 38 295 0 21 Mar 2017
Modeling Relational Data with Graph Convolutional Networks M. Schlichtkrull Thomas Kipf Peter Bloem Rianne van den Berg Ivan Titov Max Welling GNN 97 4,745 0 17 Mar 2017
Encoding Sentences with Graph Convolutional Networks for Semantic Role Labeling Diego Marcheggiani Ivan Titov GNN NAI 11 829 0 14 Mar 2017