Table 2 Comparison results of the proposed method and baselines in the compound cold start setting
Method | AUC | AUPR | Precision | Recall | ACC |
|---|---|---|---|---|---|
LR | \(\text {0.799}_{(\text {-})}\) | \(\text {0.826}_{(\text {-})}\) | \(\text {0.790}_{(\text {-})}\) | \(\text {0.717}_{(\text {-})}\) | \(\text {0.753}_{(\text {-})}\) |
DeepDTI | \(\text {0.821}_{(\pm \text {0.005})}\) | \(\text {0.849}_{(\pm \text {0.003})}\) | \({\mathit{0.866}}_{\mathit{(\pm0.007)}}\) | \(\text {0.585}_{(\pm \text {0.028})}\) | \(\text {0.742}_{(\pm \text {0.010})}\) |
DeepConv-DTI | \(\text {0.853}_{(\pm \text {0.004})}\) | \(\text {0.876}_{(\pm \text {0.003})}\) | \(\text {0.741}_{(\pm \text {0.020})}\) | \({\textbf {0.819}}_{(\pm \text {0.013})}\) | \(\text {0.755}_{(\pm \text {0.012})}\) |
MolTrans | \(\text {0.843}_{(\pm \text {0.011})}\) | \(\text {0.863}_{(\pm \text {0.008})}\) | \(\text {0.796}_{(\pm \text {0.016})}\) | \(\text {0.730}_{(\pm \text {0.041})}\) | \(\text {0.761}_{(\pm \text {0.012})}\) |
TransformerCPI | \(\text {0.855}_{(\pm \text {0.003})}\) | \(\text {0.871}_{(\pm \text {0.006})}\) | \(\text {0.797}_{(\pm \text {0.025})}\) | \(\text {0.781}_{(\pm \text {0.025})}\) | \(\text {0.781}_{(\pm \text {0.006})}\) |
DrugBAN | \(\mathit{0.880}_{\mathit{(\pm0.004)}}\) | \(\mathit{0.900}_{\mathit{(\pm0.003)}}\) | \(0.834_{(\pm 0.008)}\) | \(0.791_{(\pm 0.006)}\) | \(\mathit{0.809}_{\mathit{(\pm0.002)}}\) |
BEACON | \({\textbf {0.924}}_{(\pm \text {0.003})}\) | \({\textbf {0.937}}_{(\pm \text {0.002})}\) | \({\textbf {0.884}}_{(\pm \text {0.006})}\) | \({\mathit{0.802}}_{\mathit{(\pm0.015)}}\) | \({\textbf {0.841}}_{(\pm \text {0.003})}\) |