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. 2018 Nov 2;4(11):1520–1530. doi: 10.1021/acscentsci.8b00507

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)
a

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.