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. 2023 Jul 6;36(7):1107–1120. doi: 10.1021/acs.chemrestox.3c00086

Table 8. Model Performance Comparison between Single-Task and Multi-Task Models on the External Test Set.

Endpoint Method Pseudolabel tasks MCC F1 score Recall Precision Specificity
Overall Single-task NN - 0.48 0.54 0.68 0.45 0.88
Overall Multi-task NN - 0.50 0.56 0.71 0.47 0.88
Overall Multi-task NN All pseudolabels 0.53 0.59 0.74 0.48 0.89
Overall Multi-task NN Subset pseudolabels 0.56 0.61 0.82 0.48 0.88
               
Membrane potential Single-task NN - 0.57 0.62 0.66 0.59 0.94
Membrane potential Multi-task NN - 0.54 0.60 0.68 0.54 0.92
Membrane potential Multi-task NN All pseudolabels 0.56 0.61 0.73 0.53 0.90
Membrane potential Multi-task NN Subset pseudolabels 0.56 0.62 0.73 0.53 0.91