Protein-ligand binding affinity prediction on CSAR-HiQ set (random split)
1.459RMSEKEPLA
Evaluation results
| Method | Links | ||||
|---|---|---|---|---|---|
| KEPLAInteraction type=Interaction-free2025.06 | 1.459 | 1.132 | 1.517 | 0.813 | |
| KSMInteraction type=Interaction-based2025.06 | 1.526 | 1.157 | 1.562 | 0.803 | |
| GIANTInteraction type=Interaction-based2025.06 | 1.666 | 1.242 | 1.633 | 0.779 | |
| DrugBANInteraction type=Interaction-free2025.06 | 1.672 | 1.334 | 1.728 | 0.767 | |
| SIGNInteraction type=Interaction-based2025.06 | 1.735 | 1.327 | 1.709 | 0.754 | |
| DimeNetInteraction type=Interaction-based2025.06 | 1.805 | 1.338 | 1.798 | 0.723 | |
| CMPNNInteraction type=Interaction-based2025.06 | 1.839 | 1.411 | 1.767 | 0.73 | |
| NL-GCNInteraction type=Interaction-based2025.06 | 1.84 | 1.393 | 1.817 | 0.716 | |
| MATInteraction type=Interaction-based2025.06 | 1.879 | 1.435 | 1.816 | 0.715 | |
| DMPNNInteraction type=Interaction-based2025.06 | 1.886 | 1.488 | 1.865 | 0.697 | |
| SGCNInteraction type=Interaction-based2025.06 | 1.902 | 1.472 | 1.891 | 0.686 | |
| OnionNetInteraction type=Interaction-based2025.06 | 1.927 | 1.471 | 1.877 | 0.69 | |
| PafnucyInteraction type=Interaction-based2025.06 | 1.939 | 1.562 | 1.885 | 0.686 | |
| RF-ScoreInteraction type=Interaction-free2025.06 | 1.947 | 1.466 | 1.796 | 0.723 | |
| GraphTransInteraction type=Interaction-based2025.06 | 1.95 | 1.508 | 1.886 | 0.687 | |
| GNN-DTIInteraction type=Interaction-based2025.06 | 1.972 | 1.547 | 1.834 | 0.709 | |
| GAT-GCNInteraction type=Interaction-free2025.06 | 1.98 | 1.493 | 1.969 | 0.653 | |
| DeepDTAInteraction type=Interaction-free2025.06 | 1.983 | 1.51 | 2.037 | 0.633 | |
| GINInteraction type=Interaction-free2025.06 | 2.158 | 1.624 | 2.156 | 0.558 | |
| GATInteraction type=Interaction-free2025.06 | 2.213 | 1.651 | 2.215 | 0.524 | |
| GCNInteraction type=Interaction-free2025.06 | 2.324 | 1.732 | 2.302 | 0.464 |