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Higher-Order Explanations of Graph Neural Networks via Relevant Walks.
IEEE Transactions on Pattern Analysis and Machine Intelligence  (IF16.389),  Pub Date : 2021-09-24, DOI: 10.1109/tpami.2021.3115452
Thomas Schnake,Oliver Eberle,Jonas Lederer,Shinichi Nakajima,Kristof T Schutt,Klaus-Robert Mueller,Gregoire Montavon

Graph Neural Networks (GNNs) are a popular approach for predicting graph structured data. As GNNs tightly entangle the input graph into the neural network structure, common explainable AI approaches are not applicable. To a large extent, GNNs have remained black-boxes for the user so far. In this paper, we show that GNNs can in fact be naturally explained using higher-order expansions, i.e. by identifying groups of edges that jointly contribute to the prediction. Practically, we find that such explanations can be extracted using a nested attribution scheme, where existing techniques such as layer-wise relevance propagation (LRP) can be applied at each step. The output is a collection of walks into the input graph that are relevant for the prediction. Our novel explanation method, which we denote by GNN-LRP, is applicable to a broad range of graph neural networks and lets us extract practically relevant insights on sentiment analysis of text data, structure-property relationships in quantum chemistry, and image classification.