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Progressive and Interpretable Explanations for Machine Learning Models on Spectroscopy Data

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TL;DR

This study proposes an explainable machine learning pipeline that integrates feature extraction techniques, namely Sparse PCA, PLS, and MCR-ALS, with Shapley Additive exPlanations (SHAP) for post hoc interpretation, while preserving the ability to project explanations back into the original input space so that practitioners can relate them to underlying biological signals.

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