Closed xwieme closed 5 months ago
SME and Shapley/HN values do not have any model assumptions, except for the possibility to partition a molecule in substructures. The explanations of different ML models with similar performance could be explored to see if the explanations are stable.
SME is explained using one GNN architecture (relational GNN), does it perform the same if other GNN architectures are used? Since masking a substructure of a molecule does not require properties of the GNN model, it could also be used on other ML algorithms.