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
Janossy Pooling: Learning Deep Permutation-Invariant Functions for Variable-Size Inputs R. Murphy Balasubramaniam Srinivasan Vinayak A. Rao Yun Liang 21 188 0 05 Nov 2018
Towards Sparse Hierarchical Graph Classifiers Cătălina Cangea Petar Velickovic Nikola Jovanović Thomas Kipf Pietro Lio GNN 41 257 0 03 Nov 2018
Session-based Recommendation with Graph Neural Networks Shu Wu Yuyuan Tang Yanqiao Zhu Liang Wang Xing Xie Tieniu Tan GNN 16 1,539 0 01 Nov 2018
A Regularized Attention Mechanism for Graph Attention Networks U. Shanthamallu Jayaraman J. Thiagarajan A. Spanias OOD GNN 19 17 0 01 Nov 2018
DeepSphere: Efficient spherical Convolutional Neural Network with HEALPix sampling for cosmological applications Nathanael Perraudin M. Defferrard T. Kacprzak R. Sgier 26 169 0 29 Oct 2018
Learning and Interpreting Multi-Multi-Instance Learning Networks Alessandro Tibo M. Jaeger P. Frasconi AI4CE 30 23 0 26 Oct 2018
Graph Convolutional Reinforcement Learning Jiechuan Jiang Chen Dun Tiejun Huang Zongqing Lu GNN 11 335 0 22 Oct 2018
Predict then Propagate: Graph Neural Networks meet Personalized PageRank Johannes Klicpera Aleksandar Bojchevski Stephan Günnemann GNN 127 1,660 0 14 Oct 2018
Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks Christopher Morris Martin Ritzert Matthias Fey William L. Hamilton J. E. Lenssen Gaurav Rattan Martin Grohe GNN 97 1,611 0 04 Oct 2018
Dual Convolutional Neural Network for Graph of Graphs Link Prediction Shonosuke Harada Hirotaka Akita Masashi Tsubaki Yukino Baba Ichigaku Takigawa Yoshihiro Yamanishi H. Kashima GNN AI4CE 24 9 0 04 Oct 2018
Triad-based Neural Network for Coreference Resolution Yuanliang Meng Anna Rumshisky 6 5 0 18 Sep 2018
Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks Clyde Fare Lukas Turcani Edward O. Pyzer-Knapp 32 13 0 17 Sep 2018
Graph Neural Networks for IceCube Signal Classification Nicholas Choma Federico Monti Lisa Gerhardt T. Palczewski Z. Ronaghi P. Prabhat W. Bhimji M. Bronstein S. Klein Joan Bruna 16 76 0 17 Sep 2018
Adaptive Sampling Towards Fast Graph Representation Learning Wen-bing Huang Tong Zhang Yu Rong Junzhou Huang GNN 22 487 0 14 Sep 2018
Higher-order Graph Convolutional Networks J. B. Lee Ryan A. Rossi Xiangnan Kong Sungchul Kim Eunyee Koh Anup B. Rao GNN 22 35 0 12 Sep 2018
Latent Molecular Optimization for Targeted Therapeutic Design Tristan Aumentado-Armstrong 15 41 0 05 Sep 2018
Isometric Transformation Invariant Graph-based Deep Neural Network Renata Khasanova P. Frossard 35 3 0 21 Aug 2018
SimGNN: A Neural Network Approach to Fast Graph Similarity Computation Yunsheng Bai Haoyang Ding Song Bian Ting-Li Chen Yizhou Sun Wei Wang GNN 21 316 0 16 Aug 2018
Multimodal Deep Neural Networks using Both Engineered and Learned Representations for Biodegradability Prediction Garrett B. Goh Khushmeen Sakloth Charles Siegel Abhinav Vishnu J. Pfaendtner HAI 28 11 0 13 Aug 2018
PADME: A Deep Learning-based Framework for Drug-Target Interaction Prediction Qingyuan Feng Evgenia V. Dueva Artem Cherkasov Martin Ester 21 82 0 25 Jul 2018
GRAINS: Generative Recursive Autoencoders for INdoor Scenes Manyi Li A. Patil Kai Xu S. Chaudhuri Owais Khan Ariel Shamir Changhe Tu Baoquan Chen Daniel Cohen-Or Hao Zhang 3DV VGen 45 139 0 24 Jul 2018
Deep Reasoning with Knowledge Graph for Social Relationship Understanding Zhouxia Wang Tianshui Chen Jimmy S. J. Ren Weihao Yu Hui Cheng Liang Lin GNN 30 173 0 02 Jul 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 33 31 0 27 Jun 2018
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules Shengchao Liu M. F. Demirel Yingyu Liang GNN NAI 13 192 0 24 Jun 2018
Hierarchical Graph Representation Learning with Differentiable Pooling Rex Ying Jiaxuan You Christopher Morris Xiang Ren William L. Hamilton J. Leskovec GNN 108 2,126 0 22 Jun 2018
Flexible Neural Representation for Physics Prediction Damian Mrowca Chengxu Zhuang E. Wang Nick Haber Li Fei-Fei J. Tenenbaum Daniel L. K. Yamins OCL AI4CE 27 249 0 21 Jun 2018
Wall Stress Estimation of Cerebral Aneurysm based on Zernike Convolutional Neural Networks Zhiyu Sun Jia Lu Stephen Seung-Yeob Baek 21 0 0 20 Jun 2018
Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials Peter Bjørn Jørgensen K. Jacobsen Mikkel N. Schmidt 30 82 0 08 Jun 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 215 887 0 07 Jun 2018
Variational Implicit Processes Chao Ma Yingzhen Li José Miguel Hernández-Lobato BDL 24 68 0 06 Jun 2018
Graph Convolutional Neural Networks for Web-Scale Recommender Systems Rex Ying Ruining He Kaifeng Chen Pong Eksombatchai William L. Hamilton J. Leskovec GNN BDL 129 3,491 0 06 Jun 2018
Relational inductive biases, deep learning, and graph networks Peter W. Battaglia Jessica B. Hamrick V. Bapst Alvaro Sanchez-Gonzalez V. Zambaldi ... Pushmeet Kohli M. Botvinick Oriol Vinyals Yujia Li Razvan Pascanu AI4CE NAI 121 3,087 0 04 Jun 2018
Graph networks as learnable physics engines for inference and control Alvaro Sanchez-Gonzalez N. Heess Jost Tobias Springenberg J. Merel Martin Riedmiller R. Hadsell Peter W. Battaglia GNN AI4CE PINN OCL 42 595 0 04 Jun 2018
PeerNets: Exploiting Peer Wisdom Against Adversarial Attacks Jan Svoboda Jonathan Masci Federico Monti M. Bronstein Leonidas J. Guibas AAML GNN 33 41 0 31 May 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 35 909 0 30 May 2018
A Generative Model For Electron Paths John Bradshaw Matt J. Kusner Brooks Paige Marwin H. S. Segler José Miguel Hernández-Lobato 22 55 0 23 May 2018
Graph Capsule Convolutional Neural Networks Saurabh Verma Zhi-Li Zhang GNN 35 128 0 21 May 2018
Graph Edge Convolutional Neural Networks for Skeleton Based Action Recognition Xikun Zhang Chang Xu Xinmei Tian Dacheng Tao 3DH GNN 33 157 0 16 May 2018
Enhancing Drug-Drug Interaction Extraction from Texts by Molecular Structure Information Masaki Asada Makoto Miwa Yutaka Sasaki 22 44 0 15 May 2018
Constructing Narrative Event Evolutionary Graph for Script Event Prediction Zhongyang Li Xiao Ding Ting Liu 16 192 0 14 May 2018
Graph Neural Networks for Learning Robot Team Coordination Amanda Prorok GNN 47 12 0 09 May 2018
Skeleton-Based Action Recognition with Spatial Reasoning and Temporal Stack Learning Chenyang Si Ya Jing Wei Wang Liang Wang Tieniu Tan 33 351 0 07 May 2018
Towards a Spectrum of Graph Convolutional Networks Mathias Niepert Alberto García-Durán GNN 25 1 0 04 May 2018
Conditional molecular design with deep generative models Seokho Kang Kyunghyun Cho BDL 180 183 0 30 Apr 2018
Graph2Seq: Graph to Sequence Learning with Attention-based Neural Networks Kun Xu Lingfei Wu Zhiguo Wang Yansong Feng Michael Witbrock V. Sheinin GNN 25 172 0 03 Apr 2018
Graphite: Iterative Generative Modeling of Graphs Aditya Grover Aaron Zweig Stefano Ermon BDL 33 296 0 28 Mar 2018
Referring Relationships Ranjay Krishna Ines Chami Michael S. Bernstein Li Fei-Fei 30 94 0 28 Mar 2018
Inference in Probabilistic Graphical Models by Graph Neural Networks Kijung Yoon Renjie Liao Yuwen Xiong Lisa Zhang Ethan Fetaya R. Urtasun R. Zemel Xaq Pitkow TPM 31 99 0 21 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
Neural Conditional Gradients P. Schramowski Christian Bauckhage Kristian Kersting 16 2 0 12 Mar 2018