. 2018 Nov 2;4(11):1520–1530. doi: 10.1021/acscentsci.8b00507

Table 5. Toxicity Prediction with the Tox21 Data Set^a.

network	Valid ROC–AUC	Test ROC–AUC
PotentialNet	0.878	0.857 (0.006)
Weave	0.852	0.831 (0.013)
GraphConv	0.858	0.838 (0.001)
XGBoost	0.778	0.808 (0.000)

Error bars are recorded as standard deviation of the test metric over three random initializations of the best model as determined by average validation set score.

Table 5. Toxicity Prediction with the Tox21 Data Seta.

Table 5. Toxicity Prediction with the Tox21 Data Set^a.