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 11428029 ⚙ Code · GitHub ⚠ research/educational use only.

Drug A — SMILES

Drug B — SMILES

Drug A name

Drug B name

Layer 1 top-K

1 10

Layer 2 top-K

1 30

Layer 2 decision threshold

0 1

Story (Layer 1 + Layer 2)

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