🧠 Blood-Brain Barrier Permeability Predictor

Stack:

• Models: PyTorch, PyTorch Geometric, PyTorch Lightning;
• Chemistry: RDKit;
• Web application: Streamlit, Plotly.

Project structure

• config.yaml: model configuration;
• train.py: model training script;
• web.py: web application root;
• backend/: feature extraction, dataset proprocessing, model;
• frontend/: web application.

Usage

• To train the model run python train.py;
• To run the web application run streamlit run web.py.