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
Movie Summarization via Sparse Graph Construction Pinelopi Papalampidi Frank Keller Mirella Lapata 19 32 0 14 Dec 2020
Decimated Framelet System on Graphs and Fast G-Framelet Transforms Xuebin Zheng Bingxin Zhou Yu Guang Wang Xiaosheng Zhuang 40 35 0 12 Dec 2020
Context Matters: Graph-based Self-supervised Representation Learning for Medical Images Li Sun Ke Yu Kayhan Batmanghelich SSL 32 23 0 11 Dec 2020
Utilising Graph Machine Learning within Drug Discovery and Development Thomas Gaudelet Ben Day Arian R. Jamasb Jyothish Soman Cristian Regep ... Jian Tang D. Roblin Tom L. Blundell M. Bronstein J. Taylor-King AI4CE 27 36 0 09 Dec 2020
Learning to Represent Programs with Heterogeneous Graphs Kechi Zhang Wenhan Wang Huangzhao Zhang Ge Li Zhi Jin GNN 21 63 0 08 Dec 2020
GraphFL: A Federated Learning Framework for Semi-Supervised Node Classification on Graphs Binghui Wang Ang Li H. Li Yiran Chen 88 115 0 08 Dec 2020
NCGNN: Node-Level Capsule Graph Neural Network for Semisupervised Classification Rui Yang Wenrui Dai Chenglin Li Junni Zou H. Xiong 28 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 32 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
Discovering Synergistic Drug Combinations for COVID with Biological Bottleneck Models Wengong Jin Regina Barzilay Tommi Jaakkola 9 4 0 09 Nov 2020
Graph Kernels: State-of-the-Art and Future Challenges Karsten M. Borgwardt Elisabetta Ghisu Felipe Llinares-López Leslie O’Bray Bastian Alexander Rieck AI4TS 31 102 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 26 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 19 186 0 30 Oct 2020
Scientific intuition inspired by machine learning generated hypotheses Pascal Friederich Mario Krenn Isaac Tamblyn Alán Aspuru-Guzik AI4CE 16 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 25 29 0 26 Oct 2020
Contrastive Graph Neural Network Explanation Lukas Faber A. K. Moghaddam Roger Wattenhofer 29 36 0 26 Oct 2020
Investigating 3D Atomic Environments for Enhanced QSAR William McCorkindale C. Poelking A. Lee 17 3 0 24 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 33 9 0 18 Oct 2020
Computing Graph Neural Networks: A Survey from Algorithms to Accelerators S. Abadal Akshay Jain Robert Guirado Jorge López-Alonso Eduard Alarcón GNN 30 225 0 30 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 28 744 0 08 Sep 2020
Graph Learning for Combinatorial Optimization: A Survey of State-of-the-Art Yun Peng Byron Choi Jianliang Xu 25 5 0 26 Aug 2020
Graph Neural Networks: Architectures, Stability and Transferability Luana Ruiz Fernando Gama Alejandro Ribeiro GNN 53 122 0 04 Aug 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 35 126 0 23 Jul 2020
Second-Order Pooling for Graph Neural Networks Zhengyang Wang Shuiwang Ji GNN 19 80 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 33 138 0 17 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 39 67 0 16 Jul 2020
Evolving Graphical Planner: Contextual Global Planning for Vision-and-Language Navigation Zhiwei Deng Karthik Narasimhan Olga Russakovsky 18 86 0 11 Jul 2020
Drug discovery with explainable artificial intelligence José Jiménez-Luna F. Grisoni G. Schneider 30 625 0 01 Jul 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 25 142 0 27 Jun 2020
Tensor Programs II: Neural Tangent Kernel for Any Architecture Greg Yang 55 134 0 25 Jun 2020
Hierarchical Inter-Message Passing for Learning on Molecular Graphs Matthias Fey Jan-Gin Yuen F. Weichert GNN 39 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 16 629 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 19 25 0 18 Jun 2020
Improving Graph Neural Network Expressivity via Subgraph Isomorphism Counting Giorgos Bouritsas Fabrizio Frasca S. Zafeiriou M. Bronstein 58 424 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 33 198 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 15 121 0 11 Jun 2020
A Tailored Convolutional Neural Network for Nonlinear Manifold Learning of Computational Physics Data using Unstructured Spatial Discretizations John Tencer Kevin Potter AI4CE 18 13 0 11 Jun 2020
Contrastive Multi-View Representation Learning on Graphs Kaveh Hassani Amir Hosein Khas Ahmadi SSL 16 1,273 0 10 Jun 2020
On the Bottleneck of Graph Neural Networks and its Practical Implications Uri Alon Eran Yahav GNN 20 661 0 09 Jun 2020
Higher-Order Explanations of Graph Neural Networks via Relevant Walks Thomas Schnake Oliver Eberle Jonas Lederer Shinichi Nakajima Kristof T. Schütt Klaus-Robert Muller G. Montavon 32 215 0 05 Jun 2020
NENET: An Edge Learnable Network for Link Prediction in Scene Text M. Singh Sayan Banerjee S. Chaudhuri 21 1 0 25 May 2020
Customized Graph Neural Networks Yiqi Wang Yao Ma Wei Jin Chaozhuo Li Charu C. Aggarwal Jiliang Tang 35 2 0 22 May 2020
Deep Learning and Knowledge-Based Methods for Computer Aided Molecular Design -- Toward a Unified Approach: State-of-the-Art and Future Directions Abdulelah S. Alshehri R. Gani Fengqi You AI4CE 30 83 0 18 May 2020
Improved Protein-ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference Derek Jones Hyojin Kim Xiaohua Zhang A. Zemla Garrett A. Stevenson W. D. Bennett D. Kirshner Sergio E. Wong F. Lightstone Jonathan E. Allen AI4CE 13 190 0 17 May 2020