Fig. 1
From: ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations
Data scientists create models that predict molecular properties and XAI reveals logic connecting substructures to the prediction: (left) a compound of interest is selected for inspection; (center) contributions for the predicted property of interest are calculated with an XAI method that delivers one score for each atom; (right) overlaying a molecular structure with those atom-scores