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. 2020 Jun 10;120(16):8066–8129. doi: 10.1021/acs.chemrev.0c00004

Figure 38.

Figure 38

Examples for the splines for features that we used in a GAM to predict the N2 uptake for structures in the database of Boyd et al.13 Overall, we can observe that the surface area (ASA) and the minimum negative charge (MNC) have only a small influence on the prediction, whereas an increase in density leads to a stark decrease in the model outcome.