fig6
Figure 6. Features’ marginal effect analysis for ΔEST: PDP (red) and ICE (blue) plots of FODs under XGBoost, where (A-H) also correspond to features HD, LD, H1D, L1D, HA, LA, H1A, L1A. PDP: Partial dependence plots; ICE: individual conditional expectation; FODs: fragment orbital descriptors; XGBoost: eXtreme gradient boosting.
