https://github.com/deepchem/moleculenet
Moleculenet.ai Datasets And Splits
https://github.com/deepchem/moleculenet
Last synced: about 1 year ago
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Moleculenet.ai Datasets And Splits
- Host: GitHub
- URL: https://github.com/deepchem/moleculenet
- Owner: deepchem
- License: mit
- Created: 2020-02-24T18:14:05.000Z (over 6 years ago)
- Default Branch: master
- Last Pushed: 2021-04-29T19:51:06.000Z (about 5 years ago)
- Last Synced: 2024-05-14T00:05:11.478Z (about 2 years ago)
- Language: Jupyter Notebook
- Size: 82 KB
- Stars: 80
- Watchers: 5
- Forks: 19
- Open Issues: 24
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# 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](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | Jan 28th, 2020 |
| 2 | Random Forest | 1024-bit ECFP4 | 1.7406 +- 0.0261 | 1.7932 +- 0.0153 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | 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](ydu6@gmu.edu) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | Feb 13th, 2021 |
| 2 | Random Forest | 1024-bit ECFP4 | 0.9621 +- 0.0030 | 1.0024 +- 0.0029 | [Yuanqi Du](ydu6@gmu.edu) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | 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](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | Dec 2nd, 2020 |
| 2 | GCN | GraphConv | 0.8175 +- 0.0193 | 0.7430 +- 0.0194 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | 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](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | Dec 26th, 2020 |
| 2 | GCN | GraphConv | 1.6450 +- 0.1325 | 0.5244 +- 0.0200 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | 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](n.frey@seas.upenn.edu) | [Paper](https://arxiv.org/pdf/1703.10603.pdf), [Code](./examples) | 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](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | Dec 30th, 2020 |
| 2 | GCN | GraphConv | 0.6760 +- 0.0195 | 0.9736 +- 0.0027 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | 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](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | Jan 22nd, 2021 |
| 2 | Random Forest | 1024-bit ECFP4 | 0.7829 +- 0.0235 | 0.8883 +- 0.0230 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | 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](ydu6@gmu.edu) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | Feb 10th, 2021 |
| 2 | GCN | GraphConv | 0.6265 +- 0.0076 | 0.6409 +- 0.0094 | [Yuanqi Du](ydu6@gmu.edu) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | 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](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | Feb 4th, 2021 |
| 2 | GCN | GraphConv | 5.4312 +- 2.4279 | 2.6516 +- 0.1190 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | Feb 4th, 2021 |