论文标题
是什么使图形神经网络被错误校准了?
What Makes Graph Neural Networks Miscalibrated?
论文作者
论文摘要
鉴于获得校准预测和可靠的不确定性估计的重要性,有关标准多级分类任务的神经网络已经开发了各种事后校准方法。但是,这些方法不太适合校准图形神经网络(GNN),该网络提出了独特的挑战,例如计算图形结构和节点之间图形诱导的相关性。在这项工作中,我们对GNN节点预测的校准质量进行了系统研究。特别是,我们确定了影响GNN校准的五个因素:一般不自信的趋势,节点预测分布的多样性,训练节点的距离,相对置信度和邻里相似性。此外,根据这项研究的见解,我们设计了一种名为Graph注意温度缩放(GAT)的新型校准方法,该方法是针对校准图形神经网络量身定制的。 GATS结合了解决所有确定的影响因素的设计,并使用基于注意力的架构产生了缩减温度缩放。 GAT同时具有准确性的,数据效率和表达性。我们的实验从经验上验证了GAT的有效性,表明它可以始终如一地在不同GNN骨架的各种图数据集上实现最新的校准结果。
Given the importance of getting calibrated predictions and reliable uncertainty estimations, various post-hoc calibration methods have been developed for neural networks on standard multi-class classification tasks. However, these methods are not well suited for calibrating graph neural networks (GNNs), which presents unique challenges such as accounting for the graph structure and the graph-induced correlations between the nodes. In this work, we conduct a systematic study on the calibration qualities of GNN node predictions. In particular, we identify five factors which influence the calibration of GNNs: general under-confident tendency, diversity of nodewise predictive distributions, distance to training nodes, relative confidence level, and neighborhood similarity. Furthermore, based on the insights from this study, we design a novel calibration method named Graph Attention Temperature Scaling (GATS), which is tailored for calibrating graph neural networks. GATS incorporates designs that address all the identified influential factors and produces nodewise temperature scaling using an attention-based architecture. GATS is accuracy-preserving, data-efficient, and expressive at the same time. Our experiments empirically verify the effectiveness of GATS, demonstrating that it can consistently achieve state-of-the-art calibration results on various graph datasets for different GNN backbones.