Table 6. Solubility Prediction with the Delaney ESOL Data Seta.
network | Valid RMSE | Test RMSE |
---|---|---|
PotentialNet | 0.517 | 0.490 (0.014) |
Weave | 0.549 | 0.553 (0.035) |
GraphConv | 0.721 | 0.648 (0.019) |
XGBoost | 1.182 | 0.912 (0.000) |
Error bars are recorded as standard deviation of the test metric over three random initializations of the best model as determined by average validation set score.