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ResearchFormerly WizWand

Ionization energy (Eib) prediction on polymer electronic property dataset (test)

0.406RMSE (eV)Periodic-TDL
0.393440.478220.5630.64778May 26, 2026
Updated 5mo ago

Evaluation results

MethodLinks
Periodic-TDLPre-training=PI1M dataset, Architecture=HSMP encoder, Evaluation protocol=five-fold cross-validation2026.050.406
polyBERTArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.050.443
TransPolymerArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.050.454
MMPolymerArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.050.493
TransChemArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.050.504
MolCLR (GIN)Architecture=graph-based (GIN), Evaluation protocol=five-fold cross-validation2026.050.549
MolCLR (GCN)Architecture=graph-based (GCN), Evaluation protocol=five-fold cross-validation2026.050.55
Periodic-TDLPre-training=PI1M dataset, Architecture=HSMP encoder, Evaluation protocol=five-fold cross-validation2026.050.554
MolCLR (GIN)Architecture=graph-based (GIN), Evaluation protocol=five-fold cross-validation2026.050.564
MolCLR (GCN)Architecture=graph-based (GCN), Evaluation protocol=five-fold cross-validation2026.050.573
polyBERTArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.050.574
polyGNNArchitecture=graph-based, Evaluation protocol=five-fold cross-validation2026.050.577
polyGNNArchitecture=graph-based, Evaluation protocol=five-fold cross-validation2026.050.584
TransPolymerArchitecture=sequence-based, Evaluation protocol=five-fold cross-validation2026.050.589
MMPolymerArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.050.606
TransChemArchitecture=multimodal, Evaluation protocol=five-fold cross-validation2026.050.637
Morgan (NN)Architecture=fingerprint-based (NN), Evaluation protocol=five-fold cross-validation2026.050.642
Morgan (NN)Architecture=fingerprint-based (NN), Evaluation protocol=five-fold cross-validation2026.050.72