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Papers Benchmarks Datasets Tasks

HOMO-LUMO gap prediction research benchmarks · SOTA2 Research

HOMO-LUMO gap prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

2D Materials Defect Dataset (10-fold splits)

5.7MAE

42

Feb 26, 2026

QM9 (5-fold cross-validation)

0.804R2 (Full)

5

Mar 4, 2026

Molecule3D (scaffold)

0.118MAE

5

Feb 26, 2026

Molecule3D (random)

0.03MAE

5

Feb 26, 2026

Popular datasets

Molecule3D QM9 2D Materials Defect Dataset

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