RoCP-GNN: Robust Conformal Prediction for Graph Neural Networks in Node-Classification (2408.13825v2)

Abstract: Graph Neural Networks (GNNs) have emerged as powerful tools for predicting outcomes in graph-structured data. However, a notable limitation of GNNs is their inability to provide robust uncertainty estimates, which undermines their reliability in contexts where errors are costly. One way to address this issue is by providing prediction sets that contain the true label with a predefined probability margin. Our approach builds upon conformal prediction (CP), a framework that promises to construct statistically robust prediction sets or intervals. There are two primary challenges: first, given dependent data like graphs, it is unclear whether the critical assumption in CP - exchangeability - still holds when applied to node classification. Second, even if the exchangeability assumption is valid for conformalized link prediction, we need to ensure high efficiency, i.e., the resulting prediction set or the interval length is small enough to provide useful information. In this article, we propose a novel approach termed Robust Conformal Prediction for GNNs (RoCP-GNN), which integrates conformal prediction (CP) directly into the GNN training process. This method generates prediction sets, instead of just point predictions, that are valid at a user-defined confidence level, assuming only exchangeability. Our approach robustly predicts outcomes with any predictive GNN model while quantifying the uncertainty in predictions within the realm of graph-based semi-supervised learning (SSL). Experimental results demonstrate that GNN models with size loss provide a statistically significant increase in performance. We validate our approach on standard graph benchmark datasets by coupling it with various state-of-the-art GNNs in node classification. The code will be made available after publication.