| --- |
| license: mit |
| tags: |
| - peptide |
| - blood-brain-barrier |
| - bbb |
| - classification |
| - esm |
| library_name: bbb-models |
| pipeline_tag: text-classification |
|
|
| base_model: manumartinm/bbb-classifier |
| --- |
| |
| # BBB Classifier — `exp06_esm_tab_mlp_aug` |
|
|
| Sequence/tabular BBB permeability classifier for peptide candidates. Fuses ESM-2 embeddings with physicochemical descriptors and isotonic-calibrated probabilities. |
|
|
| ## Model summary |
|
|
| | Field | Value | |
| |-------|-------| |
| | Experiment | `exp06_esm_tab_mlp_aug` | |
| | Architecture | `esm_tab_mlp` | |
| | ESM dim | `128` | |
| | Hidden dim | `256` | |
| | PR-AUC (calibrated) | `0.906775452423001` | |
| | ROC-AUC (calibrated) | `0.9185328185328185` | |
| | MCC (calibrated) | `0.6435046074523986` | |
|
|
| ## Files |
|
|
| - `checkpoints/best.ckpt` — PyTorch weights |
| - `calibrators/calibrator.pkl` — isotonic calibration |
| - `train_metadata.json` — experiment + data config for inference |
| - `metrics.json` — validation metrics |
|
|
| ## Usage |
|
|
| Install the project and download this repo: |
|
|
| ```bash |
| git clone https://github.com/your-org/TFG.git |
| cd TFG/bbb_models && uv sync |
| hf download manumartinm/bbb-classifier --local-dir ./bbb-classifier |
| ``` |
|
|
| Score candidates (input must include sequence + tabular descriptor columns used at training time): |
|
|
| ```bash |
| uv run python scripts/classifier/predict.py \ |
| --run-dir ./bbb-classifier \ |
| --input candidates.parquet \ |
| --output scored.parquet |
| ``` |
|
|
| ## Dataset |
|
|
| Trained on the TFG BBB peptide dataset. Companion dataset: [`manumartinm/bbb-peptides`](https://huggingface.co/datasets/manumartinm/bbb-peptides). |
|
|
| ## Citation |
|
|
| If you use this model, cite the TFG BBB peptide modeling pipeline. |
|
|
