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manumartinm/
bbb-classifier

manumartinm/bbb-classifier

finetune

mit

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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.

Citation

If you use this model, cite the TFG BBB peptide modeling pipeline.