Fig. 3: Importance scores of substructures identified by MolGraph-xLSTM on the BBBP dataset. | Communications Chemistry

Fig. 3: Importance scores of substructures identified by MolGraph-xLSTM on the BBBP dataset.

From: MolGraph-xLSTM as a graph-based dual-level xLSTM framework for enhanced molecular representation and interpretability

Fig. 3

For each molecule, the substructure with the highest model-assigned weight was analyzed using a random forest model to determine its relationship with BBBP labels. The substructure  − CC( = O)O − , containing a carboxylic group, received the highest importance score (highlighted by the blue dashed box).

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