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cs.LG2026
Pharmacogenomic Knowledge Graph Augmentation for Graph Neural Network-Based Drug-Drug Interaction Prediction
Juergen Dietrich
Graph neural networks (GNNs) applied to drug-drug interaction (DDI) prediction rely exclusively on molecular structure encoded as SMILES-derived graphs. Prior work in this series d…
cs.LG2026
From Detection to Mechanism: Cross-Attention Graph Neural Networks Enable Drug-Drug Interaction Type Prediction An Ablation Study with Acetylsalicylic Acid Validation
Juergen Dietrich
Predicting whether two drugs interact (binary detection) is a substantially dif- ferent task from predicting the mechanism type of that interaction (multi-class classification). Th…