When does distribution shift break graph neural networks calibration?

Abstract

Graph neural networks (GNNs) are increasingly deployed in real-world applications where distribution shift is un-avoidable. However, how such shifts affect model calibration, defined as the agreement between predictive confidence and actual accuracy, remains poorly understood, and existing graph calibration methods typically rely on labeled validation data from the deployment distribution. In this work, I present the first closed-form theoretical characterization of GNN calibration under distribution shift. I show that calibration is governed by a single scalar quantity that explicitly depends on structural changes between the source and target graphs, as well as feature quality. This characterization precisely identifies when a model becomes over-confident, under-confident, or remains calibrated, and directly yields the optimal temperature scaling strategy. I further extend the analysis to graph convolutional networks with symmetric normalization, multi-class classification, and covariate shift, and derive a theoretical upper bound on the expected calibration error. My analysis also reveals that, under homogeneous distribution shift, a single global temperature is theoretically optimal, providing a principled explanation for why more complex node-wise recalibration methods offer no additional benefit. Building on these theoretical insights, I propose STAC, a source-free, label-free calibration method. Experiments on synthetic benchmarks demonstrate substantial calibration improvements, while evaluations on five real-world graph datasets show that reliable calibration without target labels remains challenging despite the strong predictive power of the theory.