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 |
moleculenet copied to clipboard
deepchem
deepchem