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Figure 7
SHAP analysis of POMFinder on experimental PDFs. (a) and (c) For every PDF in the test set, SHAP values are calculated for all PDF intensities [G(r) values], indicated with red for peaks and blue for low intensities. The r values of the PDF intensity are shown as labels. In panel (a), only the impact of predicting the α-Keggin cluster is shown, while (c) shows the impact of predicting the paratungstate cluster. (b) and (d) Histograms of absolute SHAP values for each PDF intensity plotted versus the r values on top of the PDFs of (b) the α-Keggin cluster and (d) the paratungstate cluster. W is shown in brown and O in red.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 1| February 2024| Pages 34-43
https://doi.org/10.1107/S1600576723010014
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