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 |
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 |