Comparative Machine Learning and Graph Neural Network Approaches for Blood-Brain Barrier Permeability Prediction
Versioned research release of the BBB permeability prediction project. This release preserves the complete source code, experimental results, documentation, figures, and reproducibility materials for the project. Contents: Phase 3: 5-fold scaffold CV classical ML (RF AUROC 0.921+/-0.024) Phase 4: Chemprop GNN ensemble...