Fig. 6: The Fsys predictive performance of the XGB model outperformed advanced compartmental absorption and transit (ACAT), gastrointestinal transit and absorption (GITA) and advanced dissolution, absorption and metabolism (ADAM) models.

a Error scatter density plots to evaluate the predicted Fsys with true Fsys of XGB, ACAT, GITA and ADAM models. The dots color is determined by the kernel density estimation values (low-to-high correlation pertains to blue-to-red color). b Box-whisker plot summaries the predictive performance of the XGB, ACAT, GITA and ADAM models, which represent the AE of Fsys predictions of 79 participants. The MAE and median AE of each model were displayed in the boxes as black “+” and black dashed lines, respectively. The first and third quartiles are shown by the upper and lower edges of the respective boxes, with the minima and maxima by the upper and lower solid lines. One-way ANOVA: **P < 0.01, ***P < 0.001. c Confusion matrices of the dataset by XGB, ACAT, GITA and ADAM models. The numbers in each colored box represent the number of instances between the true and predicted classes obtained from the models. d Confusion matrices of predicted results comparing XGB models with ACAT, GITA and ADAM models, respectively. The numbers in each colored box indicate the instances between the predicted classes of XGB model and the other model. The green confusion matrices are derived from the high permeability cohorts (denoted as a1, b1, c1 and d1 from upper left to lower right, respectively), and the red ones derived from the low permeability cohorts (denoted as a2, b2, c2 and d2 from upper left to lower right, respectively). N1 = a1 + b1 + c1 + d1; N2 = a2 + b2 + c2 + d2. NRI = (c1-b1)/N1 + (b2-c2)/N2. \(Z=\frac{{NRI}}{\sqrt{\frac{{{{\rm{b}}}}1+{{{\rm{c}}}}1}{{N1}^{2}}+\frac{{{{\rm{b}}}}2+{{{\rm{c}}}}2}{{N2}^{2}}}}\). P = (1-Z)*2. Source data are provided as a Source Data file.