Generating graph perturbations to enhance the generalization of GNNs

Abstract

Graph neural networks (GNNs) have become the standard approach for performing machine learning on graphs. Such models need large amounts of training data, however, in several graph classification and regression tasks, only limited training data is available. Unfortunately, due to the complex nature of graphs, common augmentation strategies employed in other settings, such as computer vision, do not apply to graphs. This work aims to improve the generalization ability of GNNs by increasing the size of the training set of a given problem. The new samples are generated using an iterative contrastive learning procedure that augments the dataset during the training, in a task-relevant approach, by manipulating the graph topology. The proposed approach is general, assumes no knowledge about the underlying architecture, and can thus be applied to any GNN. We provided a theoretical analysis regarding the equivalence of the proposed approach to a regularization technique. We demonstrate instances of our framework on popular GNNs, and evaluate them on several real-world benchmark graph classification datasets. The experimental results show that the proposed approach, in several cases, enhances the generalization of the underlying prediction models reaching in some datasets state-of-the-art performance.