Ionization energy (Eib) prediction on polymer electronic property dataset (test)
0.406RMSE (eV)Periodic-TDL
Evaluation Results
| Method | Links | |
|---|---|---|
| Periodic-TDLPre-training=PI1M dataset, Architecture=HSMP encoder, Evaluation protocol=five-fold cross-validation2026.05 | 0.406 | |
| polyBERTArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.443 | |
| TransPolymerArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.454 | |
| MMPolymerArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.05 | 0.493 | |
| TransChemArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.05 | 0.504 | |
| MolCLR (GIN)Architecture=graph-based (GIN), Evaluation protocol=five-fold cross-validation2026.05 | 0.549 | |
| MolCLR (GCN)Architecture=graph-based (GCN), Evaluation protocol=five-fold cross-validation2026.05 | 0.55 | |
| Periodic-TDLPre-training=PI1M dataset, Architecture=HSMP encoder, Evaluation protocol=five-fold cross-validation2026.05 | 0.554 | |
| MolCLR (GIN)Architecture=graph-based (GIN), Evaluation protocol=five-fold cross-validation2026.05 | 0.564 | |
| MolCLR (GCN)Architecture=graph-based (GCN), Evaluation protocol=five-fold cross-validation2026.05 | 0.573 | |
| polyBERTArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.574 | |
| polyGNNArchitecture=graph-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.577 | |
| polyGNNArchitecture=graph-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.584 | |
| TransPolymerArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.589 | |
| MMPolymerArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.05 | 0.606 | |
| TransChemArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.05 | 0.637 | |
| Morgan (NN)Architecture=fingerprint-based (NN), Evaluation protocol=five-fold cross-validation2026.05 | 0.642 | |
| Morgan (NN)Architecture=fingerprint-based (NN), Evaluation protocol=five-fold cross-validation2026.05 | 0.72 |