Table 3 The performace comparision on PDBbind-v2016 core set
Methods | RMSE\(\downarrow\) | MAE\(\downarrow\) | SD\(\downarrow\) | R\(\uparrow\) | |
|---|---|---|---|---|---|
Free-spatial | GCN | 1.735 (0.034) | 1.343 (0.037) | 1.719 (0.027) | 0.613 (0.016) |
GAT | 1.765 (0.026) | 1.354 (0.033) | 1.740 (0.027) | 0.601 (0.016) | |
Methods | GIN | 1.640 (0.044) | 1.261 (0.044) | 1.621 (0.036) | 0.667 (0.018) |
GAT-GCN | 1.562 (0.022) | 1.191 (0.016) | 1.558(0.018) | 0.697 (0.008) | |
Coordinate | SGCN | 1.583 (0.033) | 1.250 (0.036) | 1.582 (0.320) | 0.686 (0.015) |
MAT | 1.457 (0.037) | 1.154 (0.037) | 1.445 (0.033) | 0.747 (0.013) | |
Distance | GNN-DTI | 1.492 (0.025) | 1.192 (0.032) | 1.471 (0.051) | 0.736 (0.021) |
Methods | CMPNN | 1.408 (0.028) | 1.117 (0.031) | 1.399 (0.025) | 0.765 (0.009) |
ELGN | 1.285 (0.027) | 1.013 (0.022) | 1.263(0.026) | 0.810 (0.012) | |
Angle | DimeNet | 1.453 (0.027) | 1.138 (0.026) | 1.434 (0.023) | 0.752 (0.010) |
Methods | SIGN | 1.316 (0.031) | 1.027 (0.025) | 1.312(0.035) | 0.797 (0.012) |
Ours | CurvAGN | 1.217 (0.012) | 0.930(0.014) | 1.191(0.015) | 0.8305 (0.004) |