ESOL
Benchmarks
TaskDatasetSOTA resultTrendResults
ESOL
0.515RMSE
69
ESOL
2.88Alpha (α)
20
ESOL random 6:2:2 (test)
0.797RMSE
17
ESOL (test)
0.816RMSE
16
ESOL 5-fold CV (val)
0.533Mean Val RMSE
13
ESOL 1128 graphs (test)
0.594RMSE
11
ESOL (scaffold)
0.682RMSE
11
ESOL (5-fold cross-validation)
0.563RMSE
9
ESOL
0.52RMSE
9
ESOL (scaffold split)
0.89RMSE
9
ESOL
0.756Final HV
7
ESOL
0.46MAE
7
ESOL Small-dataset (CliffSplit)
0.378Score Q1
5
ESOL (random split)
0.386RMSE
5
ESOL N=1128 (id)
0.86MAE (id)
4
ESOL
0.89R^2
4
Esol MoleculeNet
0.94R2 Score
4
ESOL canonical pool (train)
1.57Final Best Mean
3
ESOL GROVER (test)
0.7RMSE
3
ESOL MoleculeNet scaffold (test)
0.961RMSE
2