| license: apache-2.0 | |
| tags: | |
| - protein-ligand | |
| - blood-brain-barrier | |
| - drug-discovery | |
| - PSICHIC | |
| # PSICHIC Multitask BBB Weights | |
| Pre-trained [PSICHIC](https://github.com/ATTN-Lab) weights for blood-brain barrier protein-ligand affinity prediction. | |
| ## Files | |
| - **model.pt** (23MB) — GNN model weights | |
| - **degree.pt** (2.4KB) — Degree tensor for PNA aggregation | |
| - **config.json** (1KB) — Model architecture configuration | |
| ## Usage with BBB-Nuke | |
| These weights are automatically downloaded by the BBB-Nuke pipeline when PSICHIC inference is needed for efflux transporter screening. | |
| ## Model Details | |
| - **Architecture**: PSICHIC (Protein-Sequence-Informed Chemical Interaction Classifier) | |
| - **Training**: Multitask (regression + 3-class classification) | |
| - **Hidden channels**: 200 | |
| - **Layers**: 3 (PNA with mean/min/max/std aggregation) | |
| - **Heads**: 5 (attention) | |
| ## Citation | |
| If you use these weights, please cite the PSICHIC paper and the BBB-Nuke pipeline. | |