Fig. 4: Analysis of feature importance using SHAP on RF model trained by optimized descriptors. | npj Computational Materials

Fig. 4: Analysis of feature importance using SHAP on RF model trained by optimized descriptors.

From: Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors

Fig. 4

a Average SHAP values for 20 optimized descriptors. b Represent the SHAP values of each descriptor related to training data set polymers in a beeswarm diagram. c, d SHAP values for the Cross-section and Kd_average of the training data set polymers as a function of descriptor value. The cross-section is the effective cross-sectional area of the polymer chain, and the Kd_average is the average value of force constants of the dihedral angle from the GAFF2 force field.

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