Fill-Mask
Transformers
Safetensors
roberta
ChemBERTa
cheminformatics
Eval Results (legacy)
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@@ -126,18 +126,18 @@ Evaluation was performed at regular intervals, with the best model selected base
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  | Model | BACE↑ | BBBP↑ | TOX21↑ | HIV↑ | SIDER↑ | CLINTOX↑ |
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  | ------------------------- | ------ | ------ | ------ | ------ | ------ | -------- |
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  | **Tasks** | 1 | 1 | 12 | 1 | 27 | 2 |
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- | Derify/ChemBERTa-druglike | 0.8008 | 0.7418 | 0.7548 | 0.7744 | 0.6313 | 0.9621 |
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  ### Regression Datasets (RMSE - Lower is better)
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  | Model | ESOL↓ | FREESOLV↓ | LIPO↓ | BACE↓ | CLEARANCE↓ |
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  | ------------------------- | ------ | --------- | ------ | ------ | ---------- |
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  | **Tasks** | 1 | 1 | 1 | 1 | 1 |
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- | Derify/ChemBERTa-druglike | 0.8798 | 0.5282 | 0.6853 | 0.9554 | 45.4362 |
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  Benchmarks were conducted using the [chemberta3](https://github.com/deepforestsci/chemberta3) framework.
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  Datasets were split with DeepChem’s scaffold splits and filtered to include only molecules with SMILES length ≤200, following MolFormer paper's recommendation.
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- The ChemBERTa-druglike model was fine-tuned for 100 epochs with a learning rate of 3e-5 and batch size of 32.
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  Each task was run with 3 different random seeds, and the mean performance is reported.
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  ## References
 
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  | Model | BACE↑ | BBBP↑ | TOX21↑ | HIV↑ | SIDER↑ | CLINTOX↑ |
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  | ------------------------- | ------ | ------ | ------ | ------ | ------ | -------- |
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  | **Tasks** | 1 | 1 | 12 | 1 | 27 | 2 |
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+ | Derify/ChemBERTa_augmented_pubchem_13m | 0.8008 | 0.7418 | 0.7548 | 0.7744 | 0.6313 | 0.9621 |
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  ### Regression Datasets (RMSE - Lower is better)
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  | Model | ESOL↓ | FREESOLV↓ | LIPO↓ | BACE↓ | CLEARANCE↓ |
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  | ------------------------- | ------ | --------- | ------ | ------ | ---------- |
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  | **Tasks** | 1 | 1 | 1 | 1 | 1 |
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+ | Derify/ChemBERTa_augmented_pubchem_13m | 0.8798 | 0.5282 | 0.6853 | 0.9554 | 45.4362 |
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  Benchmarks were conducted using the [chemberta3](https://github.com/deepforestsci/chemberta3) framework.
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  Datasets were split with DeepChem’s scaffold splits and filtered to include only molecules with SMILES length ≤200, following MolFormer paper's recommendation.
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+ The model was fine-tuned for 100 epochs with a learning rate of 3e-5 and batch size of 32.
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  Each task was run with 3 different random seeds, and the mean performance is reported.
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  ## References