Drug Interaction Risk Explorer · Two-layer GNN

One shared molecular encoder feeds two heads:

  • Layer 1 — DrugBank (86-class) · top-1 96.39%, top-3 99.69%, macro-F1 93.20% on the warm split.
  • Layer 2 — TwoSides (multi-label, 1134 polypharmacy SEs) · macro-AUROC 0.786 on test.

📄 Paper · IEEE 11428029Code · GitHub ⚠ research/educational use only.

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Examples
Drug A — SMILES Drug B — SMILES Drug A name Drug B name Layer 1 top-K Layer 2 top-K Layer 2 decision threshold