Deep neural networks are increasingly utilized in various machine learning tasks. However, as these models grow in complexity, they often face calibration issues, despite enhanced prediction accuracy. Many studies have endeavored to improve calibration performance through data preprocessing, the use of specific loss functions, and training frameworks. Yet, investigations into calibration properties have been somewhat overlooked. Our study leverages the Neural Architecture Search (NAS) search space, offering an exhaustive model architecture space for thorough calibration properties exploration. We specifically create a model calibration dataset. This dataset evaluates 90 bin-based and 12 additional calibration measurements across 117,702 unique neural networks within the widely employed NATS-Bench search space. Our analysis aims to answer several longstanding questions in the field, using our proposed dataset: (i) Can model calibration be generalized across different tasks? (ii) Can robustness be used as a calibration measurement? (iii) How reliable are calibration metrics? (iv) Does a post-hoc calibration method affect all models uniformly? (v) How does calibration interact with accuracy? (vi) What is the impact of bin size on calibration measurement? (vii) Which architectural designs are beneficial for calibration? Additionally, our study bridges an existing gap by exploring calibration within NAS. By providing this dataset, we enable further research into NAS calibration. As far as we are aware, our research represents the first large-scale investigation into calibration properties and the premier study of calibration issues within NAS.

翻译：深度神经网络正日益广泛应用于各类机器学习任务中。然而，随着这些模型复杂度的增加，尽管预测精度有所提升，却常常面临校准问题。众多研究致力于通过数据预处理、特定损失函数的使用以及训练框架的改进来提升校准性能，但对校准特性的探究却相对被忽视。本研究利用神经架构搜索（NAS）搜索空间，提供了一个详尽的模型架构空间，以全面探索校准特性。我们特别构建了一个模型校准数据集。该数据集在广泛使用的NATS-Bench搜索空间内，对117,702个独特神经网络评估了90种基于分箱的校准度量及12种其他校准度量。通过此数据集，我们的分析旨在解答该领域若干长期存在的问题：（i）模型校准能否在不同任务间泛化？（ii）鲁棒性能否作为校准度量？（iii）校准指标的可信度如何？（iv）事后校准方法是否对所有模型产生一致影响？（v）校准与精度如何相互作用？（vi）分箱大小对校准度量有何影响？（vii）哪些架构设计有利于校准？此外，本研究通过探索NAS中的校准问题，弥补了现有空白。通过提供此数据集，我们为NAS校准领域的进一步研究提供了可能。据我们所知，本研究是首次大规模探究校准特性的工作，也是NAS中校准问题的开创性研究。