Table 1 Downstream prediction results conducted on eight binary classification datasets sourced from MoleculeNet. The mark ’-’ represents the randomly initialized method. The best overall results are highlighted in bold text
methods | BBBP | Tox21 | Bace | ToxCast | Sider | ClinTox | MUV | HIV |
|---|---|---|---|---|---|---|---|---|
- | 68.67 | 73.09 | 77.89 | 63.40 | 59.03 | 68.97 | 70.94 | 77.28 |
AttrMask | 67.79 | 75.00 | 80.28 | 63.57 | 58.05 | 75.44 | 73.76 | 75.44 |
ContextPred | 63.13 | 74.29 | 78.75 | 61.58 | 60.26 | 80.34 | 71.36 | 70.67 |
InfoGraph | 64.84 | 76.24 | 77.64 | 62.68 | 59.15 | 76.51 | 71.97 | 70.20 |
MolCLR | 67.79 | 75.55 | 71.14 | 64.58 | 58.66 | 84.22 | 72.76 | 75.88 |
GraphMVP | 68.11 | 77.06 | 80.48 | 65.11 | 60.64 | 84.46 | 74.38 | 77.74 |
MoleculeSTM | 69.98 | 76.91 | 80.77 | 65.06 | 60.96 | 92.53 | 73.40 | 76.93 |
GEM | 72.40 | 78.10 | 85.60 | 69.20 | 67.20 | 90.10 | 81.70 | 80.60 |
Grover | 68.00 | 76.30 | 79.50 | 63.40 | 60.70 | 76.90 | 75.80 | 77.80 |
3DToMolo | 72.50 | 77.16 | 85.53 | 67.11 | 67.88 | 93.18 | 77.65 | 80.66 |