Fig. 2: Performance comparison for multi-condition acute toxicity estimation on the 59-endpoint dataset.
a Average R2 and RMSE on all toxic endpoints via 5-fold cross-validation. The two-sided Wilcoxon signed-rank test was selected to compute the significant difference between ToxACoL and other baselines across all endpoints. It can be seen that the p-values are small, indicating that the improvements by our ToxACoL are statistically significant. The five dots on each box plot represent the results of five cross-validation experiments; the center line in the box represents the median among the five results, excluding outliers; the lower and upper bounds of the box represent the first (Q1) and third (Q3) quartiles, respectively; the lower and upper bounds of the whiskers represent the minima and maxima, excluding outliers, respectively. b Overall performance distribution of different models on 59 endpoints, fitted using Kernel density estimation (KDE). The 59 dots in the ridge plot represent the endpoint-wise performance of the corresponding method on the 59 endpoints. The more concentrated their distribution and the smaller their standard deviation, the more balanced the model’s performance on all endpoints. c The proportion of different models in performance rankings on all 59 toxic endpoints. d The Friedman and Nemenyi test with the critical difference (CD) for all models. The CD diagrams illustrate the average performance ranking of each model on 59 endpoints, calculated based on R2 and RMSE. The length of the horizontal thick line segments is shorter than the CD value, indicating that the differences between the two models covered by these thick line segments are not significant. e The heatmap of endpoint-wise performance achieved by all models. All endpoints were arranged from left to right in ascending order of their sample sizes of toxicity measurements. Source data are provided as a Source Data file.
