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MoleculeNet Leaderboard

Physical Chemistry

Delaney (ESOL)

Rank Model Featurization Test RMSE Validation RMSE Contact References Date
1 GCN GraphConv 0.8851 +- 0.0292 0.9405 +- 0.0310 Mufei Li Paper, Code Jan 28th, 2020
2 Random Forest 1024-bit ECFP4 1.7406 +- 0.0261 1.7932 +- 0.0153 Mufei Li Paper, Code Jan 28th, 2020

Lipo

Rank Model Featurization Test RMSE Validation RMSE Contact References Date
1 GCN GraphConv 0.7806 +- 0.0404 0.7897 +- 0.0553 Yuanqi Du Paper, Code Feb 13th, 2021
2 Random Forest 1024-bit ECFP4 0.9621 +- 0.0030 1.0024 +- 0.0029 Yuanqi Du Paper, Code Feb 13th, 2021

Biophysics

BACE Classification

Rank Model Featurization Test ROC-AUC Validation ROC-AUC Contact References Date
1 Random Forest 1024-bit ECFP4 0.8507 +- 0.0072 0.7368 +- 0.0066 Mufei Li Paper, Code Dec 2nd, 2020
2 GCN GraphConv 0.8175 +- 0.0193 0.7430 +- 0.0194 Mufei Li Paper, Code Dec 20th, 2020

BACE Regression

Rank Model Featurization Test RMSE Validation RMSE Contact References Date
1 Random Forest 1024-bit ECFP4 1.3178 +- 0.0081 0.6716 +- 0.0059 Mufei Li Paper, Code Dec 26th, 2020
2 GCN GraphConv 1.6450 +- 0.1325 0.5244 +- 0.0200 Mufei Li Paper, Code Dec 26th, 2020

PDBbind (core)

Rank Model Featurization Test RMSE (R^2) Validation RMSE (R^2) Contact References Date
1 ACNN AtomicConv 1.8604 +- 0.0540 (0.5405 +- 0.0124) 1.5885 +- 0.0865 (0.6015 +- 0.0330) Nathan Frey Paper, Code March 24, 2021

Physiology

BBBP

Rank Model Featurization Test ROC-AUC Validation ROC-AUC Contact References Date
1 Random Forest 1024-bit ECFP4 0.7194 +- 0.0068 0.9713 +- 0.0013 Mufei Li Paper, Code Dec 30th, 2020
2 GCN GraphConv 0.6760 +- 0.0195 0.9736 +- 0.0027 Mufei Li Paper, Code Dec 30th, 2020

ClinTox

Rank Model Featurization Test ROC-AUC Validation ROC-AUC Contact References Date
1 GCN GraphConv 0.9065 +- 0.0179 0.9880 +- 0.0073 Mufei Li Paper, Code Jan 22nd, 2021
2 Random Forest 1024-bit ECFP4 0.7829 +- 0.0235 0.8883 +- 0.0230 Mufei Li Paper, Code Jan 22nd, 2021

SIDER

Rank Model Featurization Test ROC-AUC Validation ROC-AUC Contact References Date
1 Random Forest 1024-bit ECFP4 0.6504 +- 0.0011 0.6197 +- 0.0023 Yuanqi Du Paper, Code Feb 10th, 2021
2 GCN GraphConv 0.6265 +- 0.0076 0.6409 +- 0.0094 Yuanqi Du Paper, Code Feb 10th, 2021

Materials Science

HOPV

Rank Model Featurization Test RMSE Validation RMSE Contact References Date
1 Random Forest 1024-bit ECFP4 3.7283 +- 0.0219 2.7107 +- 0.0173 Mufei Li Paper, Code Feb 4th, 2021
2 GCN GraphConv 5.4312 +- 2.4279 2.6516 +- 0.1190 Mufei Li Paper, Code Feb 4th, 2021