Learning self-supervised molecular representations for drug–drug interaction prediction

BMC Bioinformatics

Table 6 Ablation study results

Model	AUPRC	AUROC	ACC	F1	Precision	Recall
Task 1
SMR-DDI_unpretrained	0.788 ± 0.04	0.986 ± 0.006	0.713 ± 0.063	0.712 ± 0.065	0.743 ± 0.046	0.713 ± 0.063
SMR-DDI	0.9 ± 0.005	0.992 ± 0.003	0.877 ± 0.014	0.877 ± 0.014	0.88 ± 0.013	0.877 ± 0.014
Task 2
SMR-DDI_unpretrained	0.315 ± 0.011	0.878 ± 0.01	0.419 ± 0.027	0.414 ± 0.022	0.436 ± 0.022	0.419 ± 0.027
SMR-DDI	0.434 ± 0.025	0.896 ± 0.008	0.528 ± 0.005	0.51 ± 0.006	0.529 ± 0.007	0.528 ± 0.005
Task 3
SMR-DD_{Iunpretrained}	0.089 ± 0.018	0.687 ± 0.014	0.161 ± 0.047	0.168 ± 0.029	0.208 ± 0.003	0.161 ± 0.047
SCL-DDI	0.154 ± 0.019	0.739 ± 0.041	0.305 ± 0.014	0.295 ± 0.013	0.312 ± 0.014	0.305 ± 0.014

ISSN: 1471-2105