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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations

Fig. 1

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

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