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1509.09292
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Convolutional Networks on Graphs for Learning Molecular Fingerprints
30 September 2015
David Duvenaud
D. Maclaurin
J. Aguilera-Iparraguirre
Rafael Gómez-Bombarelli
Timothy D. Hirzel
Alán Aspuru-Guzik
Ryan P. Adams
GNN
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Papers citing
"Convolutional Networks on Graphs for Learning Molecular Fingerprints"
50 / 1,372 papers shown
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
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12 May 2021
Improving Molecular Graph Neural Network Explainability with Orthonormalization and Induced Sparsity
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Optimization of Graph Neural Networks: Implicit Acceleration by Skip Connections and More Depth
International Conference on Machine Learning (ICML), 2021
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Neural Graph Matching based Collaborative Filtering
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Learning Gradient Fields for Molecular Conformation Generation
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Shitong Luo
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Tensor Programs IIb: Architectural Universality of Neural Tangent Kernel Training Dynamics
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HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks
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269
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Graph Learning: A Survey
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Ke Sun
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Abdul Aziz
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254
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Learning Multi-Attention Context Graph for Group-Based Re-Identification
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Superpixels and Graph Convolutional Neural Networks for Efficient Detection of Nutrient Deficiency Stress from Aerial Imagery
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Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning
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179
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Bayesian graph convolutional neural networks via tempered MCMC
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Rohitash Chandra
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Higher-Order Attribute-Enhancing Heterogeneous Graph Neural Networks
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Jianxin Li
Hao Peng
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213
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Reinforced Neighborhood Selection Guided Multi-Relational Graph Neural Networks
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490
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Accurate Prediction of Free Solvation Energy of Organic Molecules via Graph Attention Network and Message Passing Neural Network from Pairwise Atomistic Interactions
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Amirata Ghorbani
164
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Quadratic GCN for Graph Classification
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145
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Learning Chebyshev Basis in Graph Convolutional Networks for Skeleton-based Action Recognition
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Theoretically Improving Graph Neural Networks via Anonymous Walk Graph Kernels
The Web Conference (WWW), 2021
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277
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Visual Camera Re-Localization Using Graph Neural Networks and Relative Pose Supervision
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217
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Parameterized Hypercomplex Graph Neural Networks for Graph Classification
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Spatial Dual-Modality Graph Reasoning for Key Information Extraction
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Xiaoyu Yue
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Quantitative Prediction on the Enantioselectivity of Multiple Chiral Iodoarene Scaffolds Based on Whole Geometry
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177
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Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity
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Aaron Mood
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24 Mar 2021
Knowledge-aware Contrastive Molecular Graph Learning
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Haihong Yang
Zhuang Xiang
Xin Shao
Xiaohui Fan
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102
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24 Mar 2021
Language-Agnostic Representation Learning of Source Code from Structure and Context
International Conference on Learning Representations (ICLR), 2021
Daniel Zügner
Tobias Kirschstein
Michele Catasta
J. Leskovec
Stephan Günnemann
212
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21 Mar 2021
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?
María Virginia Sabando
I. Ponzoni
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Axel J. Soto
139
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20 Mar 2021
Pose-GNN : Camera Pose Estimation System Using Graph Neural Networks
Ahmed M. Elmoogy
Xiaodai Dong
Tao Lu
Robert Westendorp
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124
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17 Mar 2021
GraphSMOTE: Imbalanced Node Classification on Graphs with Graph Neural Networks
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Xiang Zhang
Suhang Wang
226
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Understanding the Design-Space of Sparse/Dense Multiphase GNN dataflows on Spatial Accelerators
IEEE International Parallel and Distributed Processing Symposium (IPDPS), 2021
Raveesh Garg
Eric Qin
Francisco Munoz-Martínez
Robert Guirado
Akshay Jain
...
José L. Abellán
M. Acacio
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Size-Invariant Graph Representations for Graph Classification Extrapolations
International Conference on Machine Learning (ICML), 2021
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156
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Network Representation Learning: From Traditional Feature Learning to Deep Learning
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Lei Wang
Bo Xu
Wenhong Zhao
S. Teng
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Graph Convolutional Embeddings for Recommender Systems
IEEE Access (IEEE Access), 2021
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Jordi Vitrià
Xin Xin
Ioannis Arapakis
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05 Mar 2021
TPCN: Temporal Point Cloud Networks for Motion Forecasting
Computer Vision and Pattern Recognition (CVPR), 2021
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Tongyi Cao
Qifeng Chen
3DPC
188
182
0
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Graph Information Vanishing Phenomenon inImplicit Graph Neural Networks
Haifeng Li
Jun Cao
Jiawei Zhu
Qing Zhu
Guohua Wu
GNN
95
2
0
02 Mar 2021
Autobahn: Automorphism-based Graph Neural Nets
Neural Information Processing Systems (NeurIPS), 2021
Erik H. Thiede
Wenda Zhou
Risi Kondor
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247
55
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02 Mar 2021
Multi-Level Attention Pooling for Graph Neural Networks: Unifying Graph Representations with Multiple Localities
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Takatomi Kubo
K. Ikeda
197
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02 Mar 2021
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