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Papers Benchmarks Datasets Tasks

Molecular property prediction research benchmarks – Page 8 · SOTA2 Research

Molecular property prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

QM9 110k (test)

SchNet with Edge Update Network

36.7MAE (EHOMO) [meV]

4

Feb 26, 2026

QM9 subset (test)

Naive (U-bound)

9.01Polarizability (Bohr^3)

4

Feb 26, 2026

ogbg-molhiv v1.3.6 (test)

Multi-RF Fusion + Multi-GNN

84.76ROC-AUC

3

Mar 24, 2026

Ethanol in vacuum (averaged over different splits)

0.008Energy (kcal/mol)

3

Feb 26, 2026

ANI-1 (off-equilibrium)

0.078MAE

3

Feb 26, 2026

Baseline (Davies et al., 2023)

52.2MAE

2

Jun 16, 2026

pdbbind (scaffold)

1.397RMSE

2

Feb 26, 2026

QM9 (inference)

13Inference Latency (ms)

2

Feb 26, 2026

solvated protein fragments (test)

0.95MAE Energy (kcal/mol)

2

Feb 26, 2026

QM9 131k (test)

0.041HOMO Energy Error (eV)

2

Feb 26, 2026

ChEMBL 2021-2024 temporal split overall (test)

0.843ROC-AUC

1

Apr 9, 2026

ChEMBL temporal split 2024 (test)

84.9ROC-AUC

1

Apr 9, 2026

ChEMBL temporal split 2023 (test)

82.3ROC-AUC

1

Apr 9, 2026

ChEMBL temporal 2022 (test)

0.838ROC-AUC

1

Apr 9, 2026

ChEMBL temporal split 2021 (test)

0.849ROC-AUC

1

Apr 9, 2026

QM9 DimeNet++ (test)

0.044Alpha

1

Feb 26, 2026

PEIT-GEN Instruction Data

—

—Primary metric

0

Feb 26, 2026

Page 8 of 8

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