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
How hard is to distinguish graphs with graph neural networks? Andreas Loukas GNN 25 6 0 13 May 2020
InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation Hyeoncheol Cho E. Lee I. Choi GNN FAtt 25 4 0 12 May 2020
Geometric graphs from data to aid classification tasks with graph convolutional networks Yifan Qian P. Expert P. Panzarasa Mauricio Barahona GNN 25 9 0 08 May 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 30 2,652 0 02 May 2020
A Perspective on Deep Learning for Molecular Modeling and Simulations Jun Zhang Yao-Kun Lei Zhen Zhang Junhan Chang Maodong Li Xu Han Lijiang Yang Yuqing Yang Y. Gao AI4CE 29 8 0 25 Apr 2020
DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction Xuan Lin 41 55 0 31 Mar 2020
3D-MPA: Multi Proposal Aggregation for 3D Semantic Instance Segmentation Francis Engelmann M. Bokeloh Alireza Fathi Bastian Leibe Matthias Nießner 3DPC 27 213 0 30 Mar 2020
A Graph to Graphs Framework for Retrosynthesis Prediction Chence Shi Minkai Xu Hongyu Guo Ming Zhang Jian Tang 19 151 0 28 Mar 2020
A Survey of Deep Learning for Scientific Discovery M. Raghu Erica Schmidt OOD AI4CE 38 120 0 26 Mar 2020
Bridging the Gap Between Spectral and Spatial Domains in Graph Neural Networks M. Balcilar G. Renton Pierre Héroux Benoit Gaüzère Sébastien Adam P. Honeine 21 60 0 26 Mar 2020
CPR-GCN: Conditional Partial-Residual Graph Convolutional Network in Automated Anatomical Labeling of Coronary Arteries Han Yang Xingjian Zhen Ying Chi Lei Zhang Xiansheng Hua MedIm 19 43 0 19 Mar 2020
Potential Neutralizing Antibodies Discovered for Novel Corona Virus Using Machine Learning Rishikesh Magar Prakarsh Yadav A. Farimani 17 96 0 18 Mar 2020
A comprehensive study on the prediction reliability of graph neural networks for virtual screening Soojung Yang K. Lee Seongok Ryu 19 7 0 17 Mar 2020
Feedback Graph Convolutional Network for Skeleton-based Action Recognition Hao Yang D. Yan Ling Zhang Dong Li Yunda Sun Shaodi You Stephen J. Maybank 49 104 0 17 Mar 2020
On Translation Invariance in CNNs: Convolutional Layers can Exploit Absolute Spatial Location O. Kayhan J. C. V. Gemert 209 232 0 16 Mar 2020
ReLaText: Exploiting Visual Relationships for Arbitrary-Shaped Scene Text Detection with Graph Convolutional Networks Chixiang Ma Lei-huan Sun Zhuoyao Zhong Qiang Huo 36 56 0 16 Mar 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 52 847 0 06 Mar 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 106 49 0 27 Feb 2020
Neural Message Passing on High Order Paths Daniel Flam-Shepherd Tony C Wu Pascal Friederich Alán Aspuru-Guzik GNN AI4CE 24 49 0 24 Feb 2020
ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning M. Oldenhof Adam Arany Yves Moreau Jaak Simm GNN 26 51 0 23 Feb 2020
Memory-Based Graph Networks Amir Hosein Khas Ahmadi Kaveh Hassani Parsa Moradi Leo Lee Q. Morris GNN 29 90 0 21 Feb 2020
Molecule Attention Transformer Lukasz Maziarka Tomasz Danel Slawomir Mucha Krzysztof Rataj Jacek Tabor Stanislaw Jastrzebski 19 167 0 19 Feb 2020
A Survey on Deep Geometry Learning: From a Representation Perspective Yun-Peng Xiao Yu-Kun Lai Fang-Lue Zhang Chunpeng Li Lin Gao 3DH AI4TS 40 100 0 19 Feb 2020
Generalization and Representational Limits of Graph Neural Networks Vikas K. Garg Stefanie Jegelka Tommi Jaakkola GNN 26 304 0 14 Feb 2020
Graph Deconvolutional Generation Daniel Flam-Shepherd Tony C Wu Alán Aspuru-Guzik BDL 28 31 0 14 Feb 2020
Can Graph Neural Networks Count Substructures? Zhengdao Chen Lei Chen Soledad Villar Joan Bruna GNN 57 319 0 10 Feb 2020
Hierarchical Generation of Molecular Graphs using Structural Motifs Wengong Jin Regina Barzilay Tommi Jaakkola 21 279 0 08 Feb 2020
Random Features Strengthen Graph Neural Networks Ryoma Sato M. Yamada H. Kashima GNN AAML 13 232 0 08 Feb 2020
Structure-Feature based Graph Self-adaptive Pooling Liang Zhang Xudong Wang Hongsheng Li Guangming Zhu Peiyi Shen P. Li Xiaoyuan Lu Syed Afaq Ali Shah Bennamoun 26 62 0 30 Jan 2020
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation Chence Shi Minkai Xu Zhaocheng Zhu Weinan Zhang Ming Zhang Jian Tang 64 425 0 26 Jan 2020
Machine learning and AI-based approaches for bioactive ligand discovery and GPCR-ligand recognition S. Raschka Benjamin Kaufman AI4CE 24 67 0 17 Jan 2020
HyGCN: A GCN Accelerator with Hybrid Architecture Yurui Lai Lei Deng Xing Hu Ling Liang Yujing Feng Xiaochun Ye Zhimin Zhang Xiaochun Ye Yuan Xie GNN 30 287 0 07 Jan 2020
Retrosynthesis Prediction with Conditional Graph Logic Network H. Dai Chengtao Li Connor W. Coley Bo Dai Le Song 26 177 0 06 Jan 2020
A Gentle Introduction to Deep Learning for Graphs D. Bacciu Federico Errica A. Micheli Marco Podda AI4CE GNN 42 277 0 29 Dec 2019
Neural Design Network: Graphic Layout Generation with Constraints Hsin-Ying Lee Lu Jiang Irfan Essa Madison Le Haifeng Gong Ming-Hsuan Yang Weilong Yang 37 136 0 19 Dec 2019
Graph Neural Networks for Decentralized Multi-Robot Path Planning Qingbiao Li Fernando Gama Alejandro Ribeiro Amanda Prorok 37 247 0 12 Dec 2019
Dual-Attention Graph Convolutional Network Xueyao Zhang Tong Zhang Wenting Zhao Zhen Cui Jian Yang GNN 17 8 0 28 Nov 2019
CASTER: Predicting Drug Interactions with Chemical Substructure Representation Kexin Huang Cao Xiao T. Hoang Lucas Glass Jimeng Sun 24 124 0 15 Nov 2019
Multi-hop Convolutions on Weighted Graphs Qikui Zhu Bo Du Pingkun Yan 17 15 0 12 Nov 2019
Bayesian Graph Convolutional Neural Networks using Node Copying Soumyasundar Pal Florence Regol Mark J. Coates BDL GNN 30 12 0 08 Nov 2019
Graph Transformer Networks Seongjun Yun Minbyul Jeong Raehyun Kim Jaewoo Kang Hyunwoo J. Kim 60 945 0 06 Nov 2019
Hyperbolic Graph Neural Networks Qi Liu Maximilian Nickel Douwe Kiela AI4CE GNN 28 370 0 28 Oct 2019
Diffusion Improves Graph Learning Johannes Klicpera Stefan Weißenberger Stephan Günnemann GNN 50 685 0 28 Oct 2019
Tensor Programs I: Wide Feedforward or Recurrent Neural Networks of Any Architecture are Gaussian Processes Greg Yang 33 190 0 28 Oct 2019
PRNet: Self-Supervised Learning for Partial-to-Partial Registration Yue Wang Justin Solomon SSL 3DPC 16 379 0 27 Oct 2019
Improving Graph Attention Networks with Large Margin-based Constraints Guangtao Wang Rex Ying Jing-ling Huang J. Leskovec 17 80 0 25 Oct 2019
Personalized Graph Neural Networks with Attention Mechanism for Session-Aware Recommendation Mengqi Zhang Shu Wu Meng Gao Xin Jiang Ke Xu Liang Wang 19 43 0 20 Oct 2019
DeepGCNs: Making GCNs Go as Deep as CNNs Bernard Ghanem Matthias Muller Guocheng Qian Itzel C. Delgadillo Abdulellah Abualshour Ali K. Thabet Guohao Li 3DPC GNN 37 168 0 15 Oct 2019
Text Level Graph Neural Network for Text Classification Lianzhe Huang Dehong Ma Sujian Li Xiaodong Zhang Houfeng WANG GNN 26 262 0 06 Oct 2019
GENN: Predicting Correlated Drug-drug Interactions with Graph Energy Neural Networks Tengfei Ma Junyuan Shang Cao Xiao Jimeng Sun GNN 19 13 0 04 Oct 2019