v1v2 (latest)

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 / 1,371 papers shown

Title
Bandit Sampling for Multiplex Networks Cenk Baykal Vamsi K. Potluru Sameena Shah Manuela Veloso 152 2 0 08 Feb 2022
Differentially Private Graph Classification with GNNsIEEE Transactions on Pattern Analysis and Machine Intelligence (TPAMI), 2022 Tamara T. Mueller Johannes C. Paetzold Chinmay Prabhakar Dmitrii Usynin Daniel Rueckert Georgios Kaissis 200 26 0 05 Feb 2022
Learning Mechanically Driven Emergent Behavior with Message Passing Neural Networks Peerasait Prachaseree Emma Lejeune PINN AI4CE 223 12 0 03 Feb 2022
Molecular Representation Learning via Heterogeneous Motif Graph Neural NetworksInternational Conference on Machine Learning (ICML), 2022 Zhaoning Yu Hongyang Gao 193 52 0 01 Feb 2022
Weisfeiler and Leman Go Infinite: Spectral and Combinatorial Pre-Colorings Or Feldman A. Boyarski Shai Feldman D. Kogan A. Mendelson Chaim Baskin 151 17 0 31 Jan 2022
Learning Graph Augmentations to Learn Graph Representations Kaveh Hassani Amir Hosein Khas Ahmadi 176 23 0 24 Jan 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Jun Liu Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 234 85 0 24 Jan 2022
Chinese Word Segmentation with Heterogeneous Graph Neural Network Xuemei Tang Jun Wang Qi Su 111 5 0 22 Jan 2022
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective Ryan K. Tan Yang Liu Lei Xie 238 2 0 21 Jan 2022
Cross-Domain Few-Shot Graph ClassificationAAAI Conference on Artificial Intelligence (AAAI), 2022 Kaveh Hassani 227 39 0 20 Jan 2022
Dual Space Graph Contrastive LearningThe Web Conference (WWW), 2022 Haoran Yang Hongxu Chen Shirui Pan Lin Li Philip S. Yu Guandong Xu 153 55 0 19 Jan 2022
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules Mahdi Ghorbani Samarjeet Prasad Jeffery B. Klauda B. Brooks GNN 92 37 0 12 Jan 2022
Quasi-Framelets: Another Improvement to GraphNeural NetworksInternational Journal of Machine Learning and Cybernetics (IJMLC), 2022 Mengxi Yang Xuebin Zheng Jie Yin Junbin Gao GNN 137 9 0 11 Jan 2022
Two-level Graph Neural NetworkIEEE Transactions on Neural Networks and Learning Systems (TNNLS), 2022 Xing Ai Chengyu Sun Zhihong Zhang Edwin R. Hancock 133 11 0 03 Jan 2022
Rxn Hypergraph: a Hypergraph Attention Model for Chemical Reaction Representation Mohammadamin Tavakoli Alexander Shmakov Francesco Ceccarelli Pierre Baldi GNN 154 10 0 02 Jan 2022
GPS: A Policy-driven Sampling Approach for Graph Representation Learning Tiehua Zhang Yuze Liu Xin Chen Xiaowei Huang Feng Zhu Xi Zheng 168 6 0 29 Dec 2021
Block Modeling-Guided Graph Convolutional Neural NetworksAAAI Conference on Artificial Intelligence (AAAI), 2021 Dongxiao He Chundong Liang Huixin Liu Ming-Chang Wen Pengfei Jiao Zhiyong Feng GNN 258 79 0 27 Dec 2021
Self-Supervised Graph Representation Learning for Neuronal Morphologies Marissa A. Weis Laura Hansel Timo Lüddecke Alexander S. Ecker MedIm 232 13 0 23 Dec 2021
Revisiting Transformation Invariant Geometric Deep Learning: An Initial Representation Perspective Ziwei Zhang Xin Eric Wang Zeyang Zhang Peng Cui Wenwu Zhu 3DPC 165 6 0 23 Dec 2021
Weisfeiler and Leman go Machine Learning: The Story so farJournal of machine learning research (JMLR), 2021 Christopher Morris Y. Lipman Haggai Maron Bastian Rieck Nils M. Kriege Martin Grohe Matthias Fey Karsten Borgwardt GNN 309 131 0 18 Dec 2021
Learning to Model the Relationship Between Brain Structural and Functional ConnectomesIEEE Transactions on Signal and Information Processing over Networks (TSIPN), 2021 Yang Li Gonzalo Mateos Zhengwu Zhang 90 16 0 18 Dec 2021
Community-based Layerwise Distributed Training of Graph Convolutional Networks Hongyi Li Junxiang Wang Yongchao Wang Yue Cheng Bo Pan BDL GNN 58 2 0 17 Dec 2021
Graph-wise Common Latent Factor Extraction for Unsupervised Graph Representation Learning Thilini Cooray Ngai-Man Cheung 178 5 0 16 Dec 2021
Named entity recognition architecture combining contextual and global features T. Hanh A. Doucet Nicolas Sidère Jose G. Moreno Senja Pollak NAI 134 15 0 15 Dec 2021
Neighborhood Random Walk Graph Sampling for Regularized Bayesian Graph Convolutional Neural Networks Aneesh Komanduri J. Zhan BDL GNN 104 3 0 14 Dec 2021
An Adaptive Graph Pre-training Framework for Localized Collaborative Filtering Yiqi Wang Chaozhuo Li Zheng Liu Mingzheng Li Shucheng Zhou Xing Xie Lei Chen Philip S. Yu 161 25 0 14 Dec 2021
A systematic approach to random data augmentation on graph neural networks Billy Joe Franks Markus Anders Matthias Kirchler Pascal Schweitzer OOD AAML 73 0 0 08 Dec 2021
Flexible Networks for Learning Physical Dynamics of Deformable Objects Jeongseok Lee Dohae Lee In-Kwon Lee 3DPC AI4CE 267 2 0 07 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 169 3 0 07 Dec 2021
Graph Neural Networks Accelerated Molecular DynamicsJournal of Chemical Physics (JCP), 2021 Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 180 70 0 06 Dec 2021
Molecular Contrastive Learning with Chemical Element Knowledge Graph Yin Fang Qiang Zhang Haihong Yang Xiang Zhuang Shumin Deng Wen Zhang Minghai Qin Zhuo Chen Xiaohui Fan Huajun Chen 210 132 0 01 Dec 2021
Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks C. Knutson Mridula Bontha Jenna A. Bilbrey Neeraj Kumar 110 38 0 30 Nov 2021
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning Rishikesh Magar Yuyang Wang Cooper Lorsung Chen Liang Hariharan Ramasubramanian Peiyuan Li A. Farimani 203 39 0 30 Nov 2021
Prediction of Large Magnetic Moment Materials With Graph Neural Networks and Random Forests Sekouba Kaba Benjamin Groleau-Paré Marc-Antoine Gauthier A. Tremblay S. Verret C. Gauvin-Ndiaye AI4CE 115 11 0 29 Nov 2021
Deep Molecular Representation Learning via Fusing Physical and Chemical InformationNeural Information Processing Systems (NeurIPS), 2021 Shuwen Yang Ziyao Li Guojie Song Lingsheng Cai AI4CE 254 33 0 28 Nov 2021
Rotation Equivariant 3D Hand Mesh Generation from a Single RGB Image Joshua Mitton Chaitanya Kaul Roderick Murray-Smith 3DH 166 0 0 25 Nov 2021
AutoHEnsGNN: Winning Solution to AutoGraph Challenge for KDD Cup 2020 Jin Xu Mingjian Chen Jianqiang Huang Xingyuan Tang Ke Hu Jian Li Jia Cheng Jun Lei 147 2 0 25 Nov 2021
Reliable Graph Neural Networks for Drug Discovery Under Distributional Shift Kehang Han Balaji Lakshminarayanan J. Liu OOD GNN 180 38 0 25 Nov 2021
On the Unreasonable Effectiveness of Feature propagation in Learning on Graphs with Missing Node Features Emanuele Rossi Henry Kenlay Maria I. Gorinova B. Chamberlain Xiaowen Dong M. Bronstein 211 122 0 23 Nov 2021
On the Potential of Execution Traces for Batch Processing Workload Optimization in Public Clouds Dominik Scheinert Alireza Alamgiralem Jonathan Bader Jonathan Will Thorsten Wittkopp L. Thamsen 212 11 0 16 Nov 2021
Improving Compound Activity Classification via Deep Transfer and Representation LearningACS Omega (ACS Omega), 2021 Vishal Dey R. Machiraju Xia Ning AAML 205 4 0 14 Nov 2021
$p$ -Laplacian Based Graph Neural NetworksInternational Conference on Machine Learning (ICML), 2021 Guoji Fu P. Zhao Yatao Bian 164 49 0 14 Nov 2021
Edge-Cloud Polarization and Collaboration: A Comprehensive Survey for AIIEEE Transactions on Knowledge and Data Engineering (TKDE), 2021 Jiangchao Yao Shengyu Zhang Yang Yao Feng Wang Jianxin Ma ... Kun Kuang Chao-Xiang Wu Leilei Gan Jingren Zhou Hongxia Yang 338 135 0 11 Nov 2021
SPA-GCN: Efficient and Flexible GCN Accelerator with an Application for Graph Similarity ComputationSymposium on Field Programmable Gate Arrays (FPGA), 2021 Atefeh Sohrabizadeh Yuze Chi Jason Cong GNN 147 1 0 10 Nov 2021
Directional Message Passing on Molecular Graphs via Synthetic Coordinates Johannes Klicpera Chandan Yeshwanth Stephan Günnemann 264 44 0 08 Nov 2021
Augmentations in Graph Contrastive Learning: Current Methodological Flaws & Towards Better PracticesThe Web Conference (WWW), 2021 Puja Trivedi Ekdeep Singh Lubana Yujun Yan Yaoqing Yang Danai Koutra 145 58 0 05 Nov 2021
Exact Representation of Sparse Networks with Symmetric Nonnegative EmbeddingsNeural Information Processing Systems (NeurIPS), 2021 Sudhanshu Chanpuriya Ryan A. Rossi Anup B. Rao Tung Mai Nedim Lipka Zhao Song Cameron Musco 132 5 0 04 Nov 2021
GraphSearchNet: Enhancing GNNs via Capturing Global Dependencies for Semantic Code SearchIEEE Transactions on Software Engineering (TSE), 2021 Shangqing Liu Xiaofei Xie J. Siow Lei Ma Guozhu Meng Yang Liu GNN 380 73 0 04 Nov 2021
Discovering Supply Chain Links with Augmented Intelligence Achintya Gopal Chun-Han Chang 112 4 0 02 Nov 2021
Learning Large Neighborhood Search Policy for Integer ProgrammingNeural Information Processing Systems (NeurIPS), 2021 Yaoxin Wu Wen Song Zhiguang Cao Jie Zhang 175 53 0 01 Nov 2021