A comparison between the computed explanations and ground truth reveal a distinct resemblance. Some atoms have a higher or lower contribution to the ground truth, e.g. the -NH 2 group contributes less in the explanations than in the ground truth. However, when analyzing interpretations for individual predictions it is difficult to distinguish whether the interpretation or the underlying model is responsible for apparent discrepancies. To investigate this, a large number of molecules was analyzed by means of the Pearson correlation coefficient (ρ) between the Myerson values and the ground truths. The GCN had a mean correlation coefficient of 0.68, vs 0.85 for the GAT, despite their similar predictive performance. Thus, the quality of the explanations is independent of the performance of the GNN. The distribution of the correlation coefficients over the entire test set can be seen in Figure .