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ResearchFormerly WizWand

Glass transition temperature (Tg) prediction on 381-polymer (test)

24.73RMSE (K)Large graph (ours) + globals
23.848829.796935.74541.6931May 11, 2026
Updated 5mo ago

Evaluation results

MethodLinks
Large graph (ours) + globalsGraph construction=Large graph (ours) + globals, Encoder=GATv2, SSL=Yes2026.0524.73
Large graph (ours) + globalsGraph construction=Large graph (ours) + globals, Encoder=GINE, SSL=Yes2026.0524.76
Repeat-unit + global scalarsGraph construction=Repeat-unit + global scalars, Encoder=GATv2, SSL=Yes2026.0525.52
Repeat-unit + global scalarsGraph construction=Repeat-unit + global scalars, Encoder=GINE, SSL=Yes2026.0526.08
Large graph (ours) + globalsGraph construction=Large graph (ours) + globals, Encoder=GATv2, SSL=No2026.0526.96
Repeat-unit + global scalarsGraph construction=Repeat-unit + global scalars, Encoder=GINE, SSL=No2026.0528.36
Large graph (ours) + globalsGraph construction=Large graph (ours) + globals, Encoder=GINE, SSL=No2026.0528.4
Repeat-unit + global scalarsGraph construction=Repeat-unit + global scalars, Encoder=GATv2, SSL=No2026.0528.47
Topology-only (no chem. feats.)Graph construction=Topology-only (no chem. feats.), Encoder=GINE, SSL=No2026.0536.65
Topology-only (no chem. feats.)Graph construction=Topology-only (no chem. feats.), Encoder=GATv2, SSL=No2026.0546.76