Table 3 Experiment results on 4 MoleculeNet themes. Baseline results are cited from ref. 50.
Model | BBBP | HIV | SIDER | TOX21 | Average |
|---|---|---|---|---|---|
D-MPNN | 71.2 ± 3.8 | 75.0 ± 2.1 | 63.2 ± 2.3 | 68.9 ± 1.3 | 69.6 |
RF | 71.4 ± 0.0 | 78.1 ± 0.6 | 68.4 ± 0.9 | 76.9 ± 1.5 | 73.7 |
DMP | 78.1 ± 0.5 | 81.0 ± 0.7 | 69.2 ± 0.7 | 78.8 ± 0.5 | 76.5 |
RXNFP | 68.49 ± 0.71 | 73.46 ± 1.03 | 54.07 ± 1.64 | 65.46 ± 0.47 | 65.37 ± 0.63 |
BERTwo | 68.37 ± 0.48 | 69.39 ± 1.04 | 60.19 ± 1.19 | 68.75 ± 0.64 | 66.67 ± 0.29 |
Sci-BERT | 74.94 ± 1.30 | 75.38 ± 1.18 | 60.55 ± 2.36 | 71.72 ± 0.60 | 70.65 ± 0.58 |
SMI-BERT | 71.12 ± 2.24 | 73.88 ± 1.45 | 59.84 ± 0.88 | 69.61 ± 0.44 | 68.61 ± 0.63 |
KV-PLM | 74.61 ± 0.92 | 74.00 ± 1.16 | 61.51 ± 1.47 | 72.71 ± 0.59 | 70.71 ± 0.32 |
KV-PLM* | 71.97 ± 0.85 | 71.84 ± 1.36 | 59.78 ± 1.53 | 69.79 ± 0.45 | 68.34 ± 0.52 |
