Research map / Graph learning / Graph self-supervised learning
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| add solute-solvent interaction phase (CIGIN set2set) over the two-MPNN baseline | MPNN · MNSol | RMSE (kcal/mol): 0.65 -> 0.57 | Helped |
| use set2set instead of sum pooling in CIGIN (ablation) | CIGIN · MNSol | RMSE (kcal/mol): 0.61 -> 0.57 | Helped |
| include message passing for the solvent (ablation) | CIGIN · MNSol | RMSE (kcal/mol): 0.68 -> 0.57 | Helped |
| include message passing for both solute and solvent (ablation) | CIGIN · MNSol | RMSE (kcal/mol): 1.73 -> 0.57 | Helped |
| CIGIN vs MoleculeNet MPNN and Delfos | CIGIN (set2set) · FreeSolv test | RMSE (kcal/mol): 1.15 -> 0.91 | Helped |
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