论文标题
关于用于节点分类的图形神经网络的校准
On Calibration of Graph Neural Networks for Node Classification
论文作者
论文摘要
图形可以通过在节点和边缘来表示实体及其相互作用来建模现实世界,复杂系统。为了更好地利用图形结构,已经开发了图神经网络,这些神经网络学习了诸如节点分类和链接预测等任务的实体和边缘嵌入。这些模型在准确性方面具有良好的性能,但是与预测相关的置信度得分可能无法校准。这意味着分数可能无法反映预测事件的基础真实概率,这对于关键安全应用尤其重要。即使图形神经网络用于多种任务,但尚未充分探索其校准。我们研究了用于淋巴结分类的图形神经网络的校准,研究现有的后处理校准方法的影响,并分析模型容量,图形密度和新的损失功能对校准的影响。此外,我们提出了一种拓扑感知的校准方法,该方法将相邻节点考虑在内,并且与基线方法相比,校准得到了改善。
Graphs can model real-world, complex systems by representing entities and their interactions in terms of nodes and edges. To better exploit the graph structure, graph neural networks have been developed, which learn entity and edge embeddings for tasks such as node classification and link prediction. These models achieve good performance with respect to accuracy, but the confidence scores associated with the predictions might not be calibrated. That means that the scores might not reflect the ground-truth probabilities of the predicted events, which would be especially important for safety-critical applications. Even though graph neural networks are used for a wide range of tasks, the calibration thereof has not been sufficiently explored yet. We investigate the calibration of graph neural networks for node classification, study the effect of existing post-processing calibration methods, and analyze the influence of model capacity, graph density, and a new loss function on calibration. Further, we propose a topology-aware calibration method that takes the neighboring nodes into account and yields improved calibration compared to baseline methods.