Fig. 6: Feature importance analysis using SHAP values in spectral data interpretation. | npj Computational Materials

Fig. 6: Feature importance analysis using SHAP values in spectral data interpretation.

From: Interpretable X-ray diffraction spectra analysis using confidence evaluated deep learning enhanced by template element replacement

Fig. 6

a Real structure spectral data (RSS) pattern and SHAP-based feature importance for space group Pna2₁. The solid line represents the averaged RSS of all samples labeled as Pna2₁, while the dashed vertical lines indicate 2θ angles with high SHAP values. b Mean absolute SHAP values at selected 2θ angles for four representative space groups: Imma (dark blue), P4mm (light blue), I4/mcm (yellow), and Pm-3m (red). Each bar represents the average SHAP value computed over all samples within that group at the corresponding diffraction angle.

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