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"

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Title
GraphFL: A Federated Learning Framework for Semi-Supervised Node Classification on Graphs Binghui Wang Ang Li H. Li Yiran Chen 90 116 0 08 Dec 2020
NCGNN: Node-Level Capsule Graph Neural Network for Semisupervised Classification Rui Yang Wenrui Dai Chenglin Li Junni Zou H. Xiong 39 20 0 07 Dec 2020
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug Discovery Zhengyang Wang Meng Liu Youzhi Luo Zhao Xu Yaochen Xie ... Lei Cai Q. Qi Zhuoning Yuan Tianbao Yang Shuiwang Ji 36 100 0 02 Dec 2020
Spatio-Temporal Inception Graph Convolutional Networks for Skeleton-Based Action Recognition Zhen Huang Xu Shen Xinmei Tian Houqiang Li Jianqiang Huang Xiansheng Hua GNN 37 56 0 26 Nov 2020
Message Passing Networks for Molecules with Tetrahedral Chirality L. Pattanaik O. Ganea Ian Coley K. Jensen W. Green Connor W. Coley GNN 19 23 0 24 Nov 2020
Self-supervised Graph Representation Learning via Bootstrapping Feihu Che Guohua Yang Dawei Zhang J. Tao Pengpeng Shao Tong Liu SSL 10 23 0 10 Nov 2020
Discovering Synergistic Drug Combinations for COVID with Biological Bottleneck Models Wengong Jin Regina Barzilay Tommi Jaakkola 24 4 0 09 Nov 2020
Graph Kernels: State-of-the-Art and Future Challenges Karsten Borgwardt Elisabetta Ghisu Felipe Llinares-López Leslie O’Bray Bastian Rieck AI4TS 31 103 0 07 Nov 2020
Leveraging Activity Recognition to Enable Protective Behavior Detection in Continuous Data Chongyang Wang Yuan Gao Akhil Mathur A. Williams Nicholas D. Lane N. Bianchi-Berthouze 32 34 0 03 Nov 2020
Labeling Trick: A Theory of Using Graph Neural Networks for Multi-Node Representation Learning Muhan Zhang Pan Li Yinglong Xia Kai Wang Long Jin 24 186 0 30 Oct 2020
Scientific intuition inspired by machine learning generated hypotheses Pascal Friederich Mario Krenn Isaac Tamblyn Alán Aspuru-Guzik AI4CE 26 34 0 27 Oct 2020
GraphMDN: Leveraging graph structure and deep learning to solve inverse problems Tuomas P. Oikarinen Daniel C. Hannah Sohrob Kazerounian BDL GNN 30 29 0 26 Oct 2020
Contrastive Graph Neural Network Explanation Lukas Faber A. K. Moghaddam Roger Wattenhofer 33 36 0 26 Oct 2020
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 17 3 0 24 Oct 2020
Iterative Graph Self-Distillation Hanlin Zhang Shuai Lin Weiyang Liu Pan Zhou Jian Tang Xiaodan Liang Eric Xing SSL 65 33 0 23 Oct 2020
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction Seyone Chithrananda Gabriel Grand Bharath Ramsundar AI4CE 37 389 0 19 Oct 2020
Tracklets Predicting Based Adaptive Graph Tracking Chaobing Shan Chunbo Wei Bing Deng Jianqiang Huang Xiansheng Hua Xiaoliang Cheng K. Liang VOT 35 9 0 18 Oct 2020
Characterizing the Latent Space of Molecular Deep Generative Models with Persistent Homology Metrics Yair Schiff Vijil Chenthamarakshan Karthikeyan N. Ramamurthy Payel Das BDL 32 6 0 18 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 41 891 0 14 Oct 2020
Computing Graph Neural Networks: A Survey from Algorithms to Accelerators S. Abadal Akshay Jain Robert Guirado Jorge López-Alonso Eduard Alarcón GNN 50 226 0 30 Sep 2020
GraphITE: Estimating Individual Effects of Graph-structured Treatments Shonosuke Harada H. Kashima CML 32 21 0 29 Sep 2020
Information Obfuscation of Graph Neural Networks Peiyuan Liao Han Zhao Keyulu Xu Tommi Jaakkola Geoffrey J. Gordon Stefanie Jegelka Ruslan Salakhutdinov AAML 23 34 0 28 Sep 2020
Towards Heterogeneous Multi-Agent Reinforcement Learning with Graph Neural Networks Douglas De Rizzo Meneghetti Reinaldo A. C. Bianchi 22 9 0 28 Sep 2020
Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification Yunsheng Shi Zhengjie Huang Shikun Feng Hui Zhong Wenjin Wang Yu Sun AI4CE 28 751 0 08 Sep 2020
CORAL: COde RepresentAtion Learning with Weakly-Supervised Transformers for Analyzing Data Analysis Ashley Ge Zhang Michael Merrill Yang Liu Jeffrey Heer Tim Althoff ViT 28 13 0 28 Aug 2020
Graph Learning for Combinatorial Optimization: A Survey of State-of-the-Art Yun Peng Byron Choi Jianliang Xu 27 5 0 26 Aug 2020
Cascade Graph Neural Networks for RGB-D Salient Object Detection Ao Luo Xin Li Fan Yang Zhicheng Jiao Hong Cheng Siwei Lyu 27 107 0 07 Aug 2020
Graph Neural Networks: Architectures, Stability and Transferability Luana Ruiz Fernando Gama Alejandro Ribeiro GNN 63 122 0 04 Aug 2020
Saliency Prediction with External Knowledge Yifeng Zhang Ming Jiang Qi Zhao GNN 22 10 0 27 Jul 2020
Differentiable Hierarchical Graph Grouping for Multi-Person Pose Estimation Sheng Jin Wentao Liu Enze Xie Wenhai Wang Chao Qian Wanli Ouyang Ping Luo 3DH 40 126 0 23 Jul 2020
Second-Order Pooling for Graph Neural Networks Zhengyang Wang Shuiwang Ji GNN 24 81 0 20 Jul 2020
A Novel Graph-based Multi-modal Fusion Encoder for Neural Machine Translation Yongjing Yin Fandong Meng Jinsong Su Chulun Zhou Zhengyuan Yang Jie Zhou Jiebo Luo 37 140 0 17 Jul 2020
TUDataset: A collection of benchmark datasets for learning with graphs Christopher Morris Nils M. Kriege Franka Bause Kristian Kersting Petra Mutzel Marion Neumann 60 791 0 16 Jul 2020
Self-supervised Auxiliary Learning with Meta-paths for Heterogeneous Graphs Dasol Hwang Jinyoung Park Sunyoung Kwon KyungHyun Kim Jung-Woo Ha Hyunwoo J. Kim 44 67 0 16 Jul 2020
Evolving Graphical Planner: Contextual Global Planning for Vision-and-Language Navigation Zhiwei Deng Karthik Narasimhan Olga Russakovsky 26 86 0 11 Jul 2020
Graph Convolutional Networks for Graphs Containing Missing Features Hibiki Taguchi Xin Liu T. Murata GNN 33 85 0 09 Jul 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 30 627 0 01 Jul 2020
Graph Clustering with Graph Neural Networks Anton Tsitsulin John Palowitch Bryan Perozzi Emmanuel Müller GNN AI4CE 34 260 0 30 Jun 2020
Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits Mikolaj Sacha Mikolaj Blaz Piotr Byrski Paweł Dąbrowski-Tumański Mikołaj Chromiński Rafał Loska Pawel Wlodarczyk-Pruszynski Stanislaw Jastrzebski GNN 40 142 0 27 Jun 2020
Graph Optimal Transport for Cross-Domain Alignment Liqun Chen Zhe Gan Yu Cheng Linjie Li Lawrence Carin Jingjing Liu OT 25 148 0 26 Jun 2020
Tensor Programs II: Neural Tangent Kernel for Any Architecture Greg Yang 58 135 0 25 Jun 2020
Geometric Prediction: Moving Beyond Scalars Raphael J. L. Townshend Brent Townshend Stephan Eismann R. Dror 19 7 0 25 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 41 86 0 22 Jun 2020
Temporal Graph Networks for Deep Learning on Dynamic Graphs Emanuele Rossi B. Chamberlain Fabrizio Frasca D. Eynard Federico Monti M. Bronstein AI4CE 42 633 0 18 Jun 2020
Self-Supervised Graph Transformer on Large-Scale Molecular Data Yu Rong Yatao Bian Tingyang Xu Wei-yang Xie Ying Wei Wenbing Huang Junzhou Huang AI4CE 24 25 0 18 Jun 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca Stefanos Zafeiriou M. Bronstein 63 427 0 16 Jun 2020
Optimization and Generalization Analysis of Transduction through Gradient Boosting and Application to Multi-scale Graph Neural Networks Kenta Oono Taiji Suzuki AI4CE 37 31 0 15 Jun 2020
Global Attention Improves Graph Networks Generalization Omri Puny Heli Ben-Hamu Y. Lipman 27 22 0 14 Jun 2020
Towards Deeper Graph Neural Networks with Differentiable Group Normalization Kaixiong Zhou Xiao Huang Yuening Li Daochen Zha Rui Chen Xia Hu 33 199 0 12 Jun 2020
GNNAdvisor: An Adaptive and Efficient Runtime System for GNN Acceleration on GPUs Yuke Wang Boyuan Feng Gushu Li Shuangchen Li Lei Deng Yuan Xie Yufei Ding GNN 21 121 0 11 Jun 2020