Fig. 4: SHAP analysis of optimized descriptors for feature importance and influence on viscosity. | npj Computational Materials

Fig. 4: SHAP analysis of optimized descriptors for feature importance and influence on viscosity.

From: Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI

Fig. 4

a Ranking of feature importance (mean |SHAP value|) for optimized descriptors; b Chordal graph showing the relationship between optimized descriptors and viscosity (target property), based on a normalized weight matrix; c SHAP beeswarm diagram for optimized descriptors; Influence of (d) \({R}_{g}\), e K_bond_ave, and f nHRing value changes on SHAP values. \({R}_{g}\) is the radius of gyration, K_bond_ave represents the average bond force constant, and nHRing indicates the number of heterocyclic rings (rings composed of atoms other than C, such as N, O, or S).

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