Fig. 6: Extrapolation pattern analysis and applicability domain analysis.
a Pearson correlation coefficient (PCC) values between human-oral-TDLo and the remaining 58 endpoints. Note that there are a total of 140 compounds in the dataset that have available toxicity measurement values at human-oral-TDLo endpoint. The missing toxicity intensity values of these 140 compounds at the other 58 endpoints were filled in by the predicted intensity values of ToxACoL. Thus, the PCC value between the two endpoints was calculated based on the two groups of toxicity intensity values of the 140 compounds concerning the two endpoints. The Pearson correlation analysis is two-sided. The center line in the correlation plots represents the regressed line and the error band denotes the confidence interval of 0.95 for linear regression. b Latent space representation distribution for cat-intravenous-LDLo, human-oral-TDLo, woman-oral-TDLo, and man-oral-TDLo. Here, ToxACoL was trained using four-fold data of the whole acute toxicity dataset, and the displayed compounds are all from the remaining test fold. c Performance metrics (R2, RMSE) of in-AD and out-of-AD samples under varying thresholds within the AD defined in this study, averaged across 59 endpoint tasks. The X-axis represents the AD threshold ST corresponding to different Z parameters. The left Y-axis (blue lines) indicates metric values, while the right Y-axis (red lines) denotes the proportion of extracted samples relative to the total (Coverage). Blue lines and shaded areas represent the mean and standard deviation of five-fold cross-validation results. Source data are provided as a Source Data file.
