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Benchmarks
Molecular Property Prediction on ESOL (5-fold cross-validation)
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0.563
RMSE
CatBoost
0.5534
0.6182
0.683
0.7478
Mar 11, 2026
RMSE
Updated 1mo ago
Evaluation Results
Method
Method
Links
RMSE
CatBoost
Input descriptors=RDKit
2026.03
0.563
LightBoost
Input descriptors=RDKit
2026.03
0.614
SCORE-MLP
Input descriptors=RDKi...
2026.03
0.63
Lasso
Input descriptors=RDKi...
2026.03
0.636
MLP
Input descriptors=RDKi...
2026.03
0.642
Random Forest
Input descriptors=RDKit
2026.03
0.658
SVR
Input descriptors=RDKit
2026.03
0.673
XGBoost
Input descriptors=RDKit
2026.03
0.674
Lasso
Input descriptors=RDKi...
2026.03
0.803
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