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Spatial Graph Convolutional Networks

About

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the ordering of node neighbors, even when there is a geometric interpretation of the graph vertices that provides an order based on their spatial positions. To remedy this issue, we propose Spatial Graph Convolutional Network (SGCN) which uses spatial features to efficiently learn from graphs that can be naturally located in space. Our contribution is threefold: we propose a GCN-inspired architecture which (i) leverages node positions, (ii) is a proper generalization of both GCNs and Convolutional Neural Networks (CNNs), (iii) benefits from augmentation which further improves the performance and assures invariance with respect to the desired properties. Empirically, SGCN outperforms state-of-the-art graph-based methods on image classification and chemical tasks.

Tomasz Danel, Przemys{\l}aw Spurek, Jacek Tabor, Marek \'Smieja, {\L}ukasz Struski, Agnieszka S{\l}owik, {\L}ukasz Maziarka• 2019

Related benchmarks

TaskDatasetResultRank
Protein-ligand binding affinity predictionCSAR-HiQ set (test)
RMSE1.902
20
Binding affinity predictionPDBBind core set 2016 (test)
R0.686
17
Protein-ligand binding affinity predictionPDBbind core set (test)
RMSE1.583
16
Protein-ligand binding affinity predictionPDBBind
RMSE1.583
16
Image ClassificationMNIST 75 (test)
Accuracy95.95
5
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