Table 2. Pearson’s Correlation for Few-Shot Learning Methods and Tanimoto Similarity on the BindingDB Test Seta.
# context compounds | 1 | 2 | 4 | 8 |
---|---|---|---|---|
Tanimoto similarity | –0.06 | 0.11 | 0.17 | 0.23 |
MolBERT + ANP | 0.10 | 0.11 | 0.11 | 0.14 |
NGGP | 0.05 | 0.11 | 0.15 | 0.20 |
MetaNet | –0.02 | –0.01 | 0.04 | 0.06 |
Meta-MGNN | 0.20 | 0.20 | 0.21 | 0.23 |
MAML | 0.22 | 0.22 | 0.23 | 0.24 |
MetaDTA | 0.24 | 0.24 | 0.25 | 0.25 |
FS-CAP | 0.27 | 0.28 | 0.29 | 0.32 |
Results are reported as the mean across all BindingDB targets of the Pearson’s r between predicted and ground-truth pActivity. We ran three replicate training runs with different random number seeds for the three best performing methods (MAML, MetaDTA, FS-CAP) and obtained standard deviations of at most 0.01.