Fig. 6: Identification of key polymer units by using a SHAP evaluation. | npj Computational Materials

Fig. 6: Identification of key polymer units by using a SHAP evaluation.

From: Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints

Fig. 6

a The generation strategy of PUFp. b–e The interpretations of the ML models for P-type, N-type, P-N classification and D-A polymer-unit interaction of N-type by the SHAP evaluation. The blue and red bars on the right denote the proportional relation between the units and the prediction values. f–i Chemical structures of the PUs and their roles are identified through the importance analysis.

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