metadata
license: apache-2.0
tags:
- protein-ligand
- blood-brain-barrier
- drug-discovery
- PSICHIC
PSICHIC Multitask BBB Weights
Pre-trained PSICHIC 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.