GNN's Uncertainty Quantification using Self-Distillation

Abstract

Graph Neural Networks (GNNs) have shown remarkable performance in the healthcare domain. However, what remained challenging is quantifying the predictive uncertainty of GNNs, which is an important aspect of trustworthiness in clinical settings. While Bayesian and ensemble methods can be used to quantify uncertainty, they are computationally expensive. Additionally, the disagreement metric used by ensemble methods to compute uncertainty cannot capture the diversity of models in an ensemble network. In this paper, we propose a novel method, based on knowledge distillation, to quantify GNNs' uncertainty more efficiently and with higher precision. We apply self-distillation, where the same network serves as both the teacher and student models, thereby avoiding the need to train several networks independently. To ensure the impact of self-distillation, we develop an uncertainty metric that captures the diverse nature of the network by assigning different weights to each GNN classifier. We experimentally evaluate the precision, performance, and ability of our approach in distinguishing out-of-distribution data on two graph datasets: MIMIC-IV and Enzymes. The evaluation results demonstrate that the proposed method can effectively capture the predictive uncertainty of the model while having performance similar to that of the MC Dropout and ensemble methods. The code is publicly available at https://github.com/tailabTMU/UQ_GNN.