From: MultiChem: predicting chemical properties using multi-view graph attention network
 | Dataset | ||||||||
---|---|---|---|---|---|---|---|---|---|
Classification (AUROC) | Regression (RMSE) | ||||||||
BBBP | Tox21 | ToxCast | SIDER | ClinTox | BACE | FreeSolv | ESOL | Lipo | |
GROVER | 0.900 | 0.787 | 0.664 | 0.599 | 0.854 | 0.815 | 2.376 | 0.983 | 0.805 |
(Rong, et al., 2020)[50] | (0.034) | (0.041) | (0.029) | (0.036) | (0.142) | (0.046) | (0.891) | (0.175) | (0.072) |
MPG | 0.919 | 0.817 | 0.713 | 0.625 | 0.908 | 0.872 | 2.165 | 0.878 | 0.637 |
[35] | (0.025) | (0.021) | (0.016) | (0.024) | (0.031) | (0.044) | (0.594) | (0.128) | (0.043) |
CD-MVGNN | 0.907 | 0.837 | 0.729 | 0.623 | 0.885 | 0.870 | 2.049 | 0.825 | 0.600 |
(Ma, et al., 2022) [40] | (0.032) | (0.020) | (0.015) | (0.030) | (0.047) | (0.048) | (0.613) | (0.097) | (0.055) |
KANO | 0.951 | 0.820 | 0.719 | 0.614 | 0.910 | 0.874 | 1.970 | 0.798 | 0.618 |
(Fang, et al., 2023) [16] | (0.016) | (0.023) | (0.012) | (0.026) | (0.040) | (0.043) | (0.583) | (0.091) | (0.046) |
Our | 0.957 | 0.836 | 0.740 | 0.628 | 0.919 | 0.854 | 2.019 | 0.783 | 0.597 |
 | (0.017) | (0.021) | (0.014) | (0.027) | (0.037) | (0.045) | (0.532) | (0.074) | (0.038) |