Update README.md
Browse files
README.md
CHANGED
|
@@ -126,18 +126,18 @@ Evaluation was performed at regular intervals, with the best model selected base
|
|
| 126 |
| Model | BACE↑ | BBBP↑ | TOX21↑ | HIV↑ | SIDER↑ | CLINTOX↑ |
|
| 127 |
| ------------------------- | ------ | ------ | ------ | ------ | ------ | -------- |
|
| 128 |
| **Tasks** | 1 | 1 | 12 | 1 | 27 | 2 |
|
| 129 |
-
| Derify/
|
| 130 |
|
| 131 |
### Regression Datasets (RMSE - Lower is better)
|
| 132 |
|
| 133 |
| Model | ESOL↓ | FREESOLV↓ | LIPO↓ | BACE↓ | CLEARANCE↓ |
|
| 134 |
| ------------------------- | ------ | --------- | ------ | ------ | ---------- |
|
| 135 |
| **Tasks** | 1 | 1 | 1 | 1 | 1 |
|
| 136 |
-
| Derify/
|
| 137 |
|
| 138 |
Benchmarks were conducted using the [chemberta3](https://github.com/deepforestsci/chemberta3) framework.
|
| 139 |
Datasets were split with DeepChem’s scaffold splits and filtered to include only molecules with SMILES length ≤200, following MolFormer paper's recommendation.
|
| 140 |
-
The
|
| 141 |
Each task was run with 3 different random seeds, and the mean performance is reported.
|
| 142 |
|
| 143 |
## References
|
|
|
|
| 126 |
| Model | BACE↑ | BBBP↑ | TOX21↑ | HIV↑ | SIDER↑ | CLINTOX↑ |
|
| 127 |
| ------------------------- | ------ | ------ | ------ | ------ | ------ | -------- |
|
| 128 |
| **Tasks** | 1 | 1 | 12 | 1 | 27 | 2 |
|
| 129 |
+
| Derify/ChemBERTa_augmented_pubchem_13m | 0.8008 | 0.7418 | 0.7548 | 0.7744 | 0.6313 | 0.9621 |
|
| 130 |
|
| 131 |
### Regression Datasets (RMSE - Lower is better)
|
| 132 |
|
| 133 |
| Model | ESOL↓ | FREESOLV↓ | LIPO↓ | BACE↓ | CLEARANCE↓ |
|
| 134 |
| ------------------------- | ------ | --------- | ------ | ------ | ---------- |
|
| 135 |
| **Tasks** | 1 | 1 | 1 | 1 | 1 |
|
| 136 |
+
| Derify/ChemBERTa_augmented_pubchem_13m | 0.8798 | 0.5282 | 0.6853 | 0.9554 | 45.4362 |
|
| 137 |
|
| 138 |
Benchmarks were conducted using the [chemberta3](https://github.com/deepforestsci/chemberta3) framework.
|
| 139 |
Datasets were split with DeepChem’s scaffold splits and filtered to include only molecules with SMILES length ≤200, following MolFormer paper's recommendation.
|
| 140 |
+
The model was fine-tuned for 100 epochs with a learning rate of 3e-5 and batch size of 32.
|
| 141 |
Each task was run with 3 different random seeds, and the mean performance is reported.
|
| 142 |
|
| 143 |
## References
|