Category | Dataset | # Compoundsa | Task type | # Tasks | Metrics | AttentiveFP | MPNN | RG-MPNN (our model) |
---|---|---|---|---|---|---|---|---|
Physical chemistry | ESOL | 1030 | Regression | 1 | RMSE | 0.650 ± 0.123 | 0.853 ± 0.057 | 0.605 ± 0.037 |
FreeSolv | 566 | Regression | 1 | RMSE | 1.162 ± 0.180 | 1.255 ± 0.229 | 0.939 ± 0.067 | |
Lipophilicity | 4085 | Regression | 1 | RMSE | 0.627 ± 0.055 | 0.662 ± 0.019 | 0.579 ± 0.020 | |
Bioactivity | MUV | 91,470 | Classification | 17 | ROC-AUC | 0.772 ± 0.031 | 0.740 ± 0.012 | 0.819 ± 0.011 |
HIV | 38,686 | Classification | 1 | ROC-AUC | 0.815 ± 0.022 | 0.803 ± 0.015 | 0.824 ± 0.019 | |
BACE | 1419 | Classification | 1 | ROC-AUC | 0.868 ± 0.024 | 0.846 ± 0.026 | 0.889 ± 0.018 | |
Physiology or toxicity | BBBP | 1928 | Classification | 1 | ROC-AUC | 0.888 ± 0.025 | 0.824 ± 0.038 | 0.879 ± 0.035 |
Tox21 | 7372 | Classification | 12 | ROC-AUC | 0.852 ± 0.025 | 0.836 ± 0.018 | 0.873 ± 0.008 | |
ToxCast | 8058 | Classification | 617 | ROC-AUC | 0.860 ± 0.012 | 0.848 ± 0.008 | 0.866 ± 0.009 | |
SIDER | 1270 | Classification | 27 | ROC-AUC | 0.827 ± 0.008 | 0.812 ± 0.012 | 0.825 ± 0.014 | |
ClinTox | 1437 | Classification | 2 | ROC-AUC | 0.940 ± 0.029 | 0.941 ± 0.026 | 0.965 ± 0.011 |