ncfrey / moleculenet

Moleculenet.ai Datasets And Splits

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