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 / 514 papers shown

Title
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 31 705 0 25 Feb 2019
Graph Adversarial Training: Dynamically Regularizing Based on Graph Structure Fuli Feng Xiangnan He Jie Tang Tat-Seng Chua OOD AAML 28 216 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
Human Pose Estimation with Spatial Contextual Information Hong Zhang Hao Ouyang Shu-Lin Liu Xiaojuan Qi Xiaoyong Shen Ruigang Yang Jiaya Jia 3DH 27 83 0 07 Jan 2019
LanczosNet: Multi-Scale Deep Graph Convolutional Networks Renjie Liao Zhizhen Zhao R. Urtasun R. Zemel GNN 22 227 0 06 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 159 8,356 0 03 Jan 2019
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 28 5,400 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 39 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 33 224 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 194 633 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 19 23 0 29 Nov 2018
Bayesian graph convolutional neural networks for semi-supervised classification Yingxue Zhang Soumyasundar Pal Mark J. 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 21 5 0 25 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 27 51 0 22 Nov 2018
CheMixNet: Mixed DNN Architectures for Predicting Chemical Properties using Multiple Molecular Representations Arindam Paul Dipendra Jha Reda Al-Bahrani W. Liao A. Choudhary Ankit Agrawal 16 43 0 14 Nov 2018
Towards Sparse Hierarchical Graph Classifiers Cătălina Cangea Petar Velickovic Nikola Jovanović Thomas Kipf Pietro Lió GNN 41 257 0 03 Nov 2018
DeepSphere: Efficient spherical Convolutional Neural Network with HEALPix sampling for cosmological applications Nathanael Perraudin M. Defferrard T. Kacprzak R. Sgier 20 169 0 29 Oct 2018
Learning and Interpreting Multi-Multi-Instance Learning Networks Alessandro Tibo M. Jaeger P. Frasconi AI4CE 22 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 79 1,650 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 1,606 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 24 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 11 487 0 14 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 33 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 21 313 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
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 34 139 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 22 173 0 02 Jul 2018
Quantum-chemical insights from interpretable atomistic neural networks Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller AI4CE 23 31 0 27 Jun 2018
Hierarchical Graph Representation Learning with Differentiable Pooling Rex Ying Jiaxuan You Christopher Morris Xiang Ren William L. Hamilton J. Leskovec GNN 69 2,124 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 22 248 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 203 885 0 07 Jun 2018
Variational Implicit Processes Chao Ma Yingzhen Li José Miguel Hernández-Lobato BDL 22 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 90 3,477 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 100 3,080 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 42 593 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 35 906 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 14 55 0 23 May 2018
Graph Capsule Convolutional Neural Networks Saurabh Verma Zhi-Li Zhang GNN 30 128 0 21 May 2018