Developing trustworthy Machine Learning (ML) models requires their predicted probabilities to be well-calibrated, meaning they should reflect true-class frequencies. Among calibration notions in multiclass classification, strong calibration is the most stringent, as it requires all predicted probabilities to be simultaneously calibrated across all classes. However, existing approaches to multiclass calibration lack a notion of distance among inputs, which makes them vulnerable to proximity bias: predictions in sparse regions of the feature space are systematically miscalibrated. This is especially relevant in high-stakes settings, such as healthcare, where the sparse instances are exactly those most at risk of biased treatment. In this work, we address this main shortcoming by introducing a local perspective on multiclass calibration. First, we formally define multiclass local calibration and establish its relationship with strong calibration. Second, we theoretically analyze the pitfalls of existing evaluation metrics when applied to multiclass local calibration. Third, we propose a practical method for enhancing local calibration in Neural Networks, which enforces alignment between predicted probabilities and local estimates of class frequencies using the Jensen-Shannon distance. Finally, we empirically validate our approach against existing multiclass calibration techniques.
翻译:构建可信的机器学习模型要求其预测概率具备良好的校准性,即应反映真实的类别频率。在多类别分类的校准概念中,强校准是最严格的标准,它要求所有预测概率在所有类别上同时保持校准。然而,现有的多类别校准方法缺乏对输入之间距离的考量,导致其易受邻近性偏差的影响:特征空间稀疏区域的预测会出现系统性校准错误。这在医疗等高风险场景中尤为关键,因为稀疏样本恰恰是最易受到偏差处理的对象。本研究通过引入多类别局部校准的视角来解决这一核心缺陷。首先,我们正式定义多类别局部校准并建立其与强校准的理论关联。其次,我们从理论上分析了现有评估指标应用于多类别局部校准时的局限性。再次,我们提出一种改进神经网络局部校准的实用方法,该方法利用Jensen-Shannon距离强制对齐预测概率与局部类别频率估计值。最后,我们通过实证研究将所提方法与现有多类别校准技术进行对比验证。