Binding affinity prediction on CSAR-HiQ
1.603RMSEHBGSA
Evaluation results
| Method | Links | |||||
|---|---|---|---|---|---|---|
| HBGSACategory=Advanced Multimodal & Pre-training Methods2026.04 | 1.603 | 1.283 | — | 0.808 | 0.809 | |
| SIGNCategory=Geometric & Graph-based Methods (GNNs)2026.04 | 1.618 | 1.238 | — | 0.772 | — | |
| SGADNCategory=Geometric & Graph-based Methods (GNNs)2026.04 | 1.619 | 1.261 | — | 0.772 | — | |
| MBPCategory=Advanced Multimodal & Pre-training Methods2026.04 | 1.624 | 1.24 | — | 0.791 | — | |
| LightGBM2022.05 | 1.725 | 1.305 | 1.66 | 0.751 | — | |
| SIGN2022.05 | 1.735 | 1.327 | 1.709 | 0.754 | — | |
| CatBoost2022.05 | 1.798 | 1.391 | 1.679 | 0.744 | — | |
| IGNCategory=Geometric & Graph-based Methods (GNNs)2026.04 | 1.864 | 1.455 | — | 0.741 | 0.676 | |
| OnionNetCategory=Structure-based Methods (CNN/Contact)2026.04 | 1.927 | 1.471 | — | 0.69 | — | |
| PafnucyCategory=Structure-based Methods (CNN/Contact)2026.04 | 1.939 | 1.562 | — | 0.686 | — | |
| RF-ScoreCategory=Traditional ML & Sequence/2D-based Methods2026.04 | 1.947 | 1.466 | — | 0.723 | — | |
| DeepDTAFCategory=Traditional ML & Sequence/2D-based Methods2026.04 | 1.974 | 1.601 | — | 0.146 | 0.67 | |
| LR2022.05 | 1.994 | 1.555 | 1.909 | 0.65 | — | |
| GraphDTACategory=Traditional ML & Sequence/2D-based Methods2026.04 | 2.023 | 1.53 | — | 0.577 | — | |
| MLP2022.05 | 2.195 | 1.727 | 2.046 | 0.575 | — |