Band gap (Egb) prediction on polymer electronic/optical/physical property dataset (test)
0.547RMSE (eV)Periodic-TDL
Evaluation results
| Method | Links | |
|---|---|---|
| Periodic-TDLPre-training=PI1M dataset, Architecture=HSMP encoder, Evaluation protocol=five-fold cross-validation2026.05 | 0.547 | |
| MMPolymerArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.05 | 0.596 | |
| polyGNNArchitecture=graph-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.597 | |
| TransPolymerArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.609 | |
| polyBERTArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.05 | 0.626 | |
| MolCLR (GIN)Architecture=graph-based (GIN), Evaluation protocol=five-fold cross-validation2026.05 | 0.627 | |
| TransChemArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.05 | 0.656 | |
| MolCLR (GCN)Architecture=graph-based (GCN), Evaluation protocol=five-fold cross-validation2026.05 | 0.702 | |
| Morgan (NN)Architecture=fingerprint-based (NN), Evaluation protocol=five-fold cross-validation2026.05 | 0.86 |