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Papers Benchmarks Datasets Tasks

QM9 dataset and benchmarks – Page 7 · SOTA2 Research

Research Datasets

QM9

Benchmarks

Task NameDataset NameSOTA MethodSort

Task NameDataset NameSOTA ResultTrendResults

Multi-Objective Molecule Generation

QM9 SA-QED

71Reward

4

Multi-Objective Molecule Generation

QM9 GAP-QED

0.784Reward

4

Multi-Objective Molecule Generation

QM9 GAP-SA

0.873Reward

4

Molecular Property Prediction (ip ← dk)

QM9 (Scaffold Split)

0.398RMSE

4

Molecular Property Prediction (ct ← kri)

QM9 (Scaffold Split)

0.39RMSE

4

Molecular Property Prediction (hv ← kri)

QM9 (Scaffold Split)

0.481RMSE

4

Molecular Property Prediction (hv ← ef)

QM9 (Scaffold Split)

0.504RMSE

4

Molecular Property Prediction (ip ← bp)

QM9 (Scaffold Split)

0.406RMSE

4

Molecular Property Prediction (hv ← ct)

QM9 (Scaffold Split)

0.504RMSE

4

Molecular Property Prediction (st ← hv)

QM9 (Scaffold Split)

0.698RMSE

4

Molecular Property Prediction (vs ← ccs)

QM9 (Scaffold Split)

0.561RMSE

4

Molecular Property Prediction (hv ← bp)

QM9 (Scaffold Split)

0.467RMSE

4

Molecular Property Prediction (ccs ← kri)

QM9 (Scaffold Split)

0.511RMSE

4

Molecular Property Prediction (st ← ccs)

QM9 (Scaffold Split)

0.698RMSE

4

Molecular Property Prediction (ct ← bp)

QM9 (Scaffold Split)

0.328RMSE

4

Molecular Property Prediction (as ← ccs)

QM9 (Scaffold Split)

1.002RMSE

4

Molecular Property Prediction (dk ← ef)

QM9 (Scaffold Split)

0.523RMSE

4

Molecular Property Prediction (vs ← bp)

QM9 (Scaffold Split)

0.524RMSE

4

Molecular Property Prediction (pol ← ds)

QM9 (Scaffold Split)

0.904RMSE

4

Molecular Property Prediction (ds ← lp)

QM9 (Scaffold Split)

0.405RMSE

4

Molecular Property Prediction (st ← as)

QM9 (Scaffold Split)

0.698RMSE

4

Molecular Property Prediction (vs ← hv)

QM9 (Scaffold Split)

0.612RMSE

4

Molecular Property Prediction (hv ← vs)

QM9 (Scaffold Split)

0.573RMSE

4

Conditional Molecule Generation (Dipole Moment mu)

QM9

91.75Validity

4

Conditional Molecule Generation (Heat Capacity at Constant Volume Cv)

QM9

95.21Validity

4

Page 7 of 9

Popular tasks

Molecule Generation Molecular Generation Molecular property prediction Multi-Objective Molecule Generation 3D Molecule Generation

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