Haroon

Meta-learning GNN with MD-informed attention for cross-species prediction of phosphoinositide-dependent kinase-1 (PdK1) inhibitors in termite control

This work bridges the gap between data-driven and physics-based approaches, providing a scalable solution for pesticide discovery when target-specific data are limited, and incorporating meta-learning and MD insights improves cross-species transferability and yields interpretable attention patterns based on biophysical principles.