Table 2 The RMSE scores on test sets for the ESOL, FreeSolv and Lipophilicity datasets
From: A fingerprints based molecular property prediction method using the BERT model
Model | Featurizer | ESOL | FreeSolv | Lipophilicity |
|---|---|---|---|---|
Ours-1 | FP-BERT (2M) | 0.67 ± 0.04 | 1.14 ± 0.06 | 0.66 ± 0.02 |
Ours-2 | FP-BERT (10M) | 0.67 ± 0.07 | 1.07 ± 0.18 | 0.67 ± 0.02 |
FP2VEC | FP2VEC | 1.06 ± 0.10 | 1.56 ± 0.22 | 0.84 ± 0.02 |
FCNN | ECFP | 1.12 ± 0.15 | 1.87 ± 0.07 | 0.86 ± 0.01 |
MolBERT | MolBERT | 0.552 ± 0.07 | 1.523 ± 0.66 | 0.602 ± 0.01 |