提出SHAPCA框架,让光谱数据模型解释更稳定可懂。
SHAPCA: Consistent and Interpretable Explanations for Machine Learning Models on Spectroscopy Data

- 结合PCA降维与SHAP解释,还原原始信号特征
- 跨多次训练结果一致,特征重要性波动小
- 适合需可信解释的医疗、化学分析场景
近年来,机器学习模型被广泛应用于光谱数据进行化学和生物医学分析。为在临床及高安全要求场景中成功应用,研究人员必须理解并信任模型预测背后的逻辑。然而,光谱数据具有高维度和强共线性,不仅增加训练难度,也导致解释不稳定,特征重要性在不同训练运行中波动大。现有特征提取方法虽能降维,但新特征与原始信号脱钩,削弱可解释性。本研究提出SHAPCA,将主成分分析(PCA)与可加性解释(Shapely Additive exPlanations, SHAP)结合,实现对原始输入空间的解释,使从业者能关联预测与生物组分。该框架支持全局与局部分析,揭示驱动整体模型行为的光谱波段及影响单个预测的实例特征。数值实验验证了结果的可解释性及跨运行的更高一致性。
原文摘要 · Abstract (English)
In recent years, machine learning models have been increasingly applied to spectroscopic datasets for chemical and biomedical analysis. For their successful adoption, particularly in clinical and safety-critical settings, professionals and researchers must be able to understand and trust the reasoning behind model predictions. However, the inherently high dimensionality and strong collinearity of spectroscopy data pose a fundamental challenge to model explainability. These properties not only complicate model training but also undermine the stability and consistency of explanations, leading to fluctuations in feature importance across repeated training runs. Feature extraction techniques have been used to reduce the input dimensionality; these new features hinder the connection between the prediction and the original signal. This study proposes SHAPCA, an explainable machine learning pipeline that combines Principal Component Analysis (for dimensionality reduction) and Shapely Additive exPlanations (for post hoc explanation) to provide explanations in the original input space, which a practitioner can interpret and link back to the biological components. The proposed framework enables analysis from both global and local perspectives, revealing the spectral bands that drive overall model behaviour as well as the instance-specific features that influence individual predictions. Numerical analysis demonstrated the interpretability of the results and greater consistency across different runs.
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