Categories Companies Research

Loading the SOTA2 catalog…

Explore

Categories Companies Research

Contribute

Join SOTA2 Contact

SOTA2

© 2026 SOTA2

Build in Bellevue, USA

WizWand is now SOTA2 Research

Papers Benchmarks Datasets Tasks

Molecular property prediction research benchmarks – Page 5 · SOTA2 Research

Molecular property prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

MoleculeNet HIV

96Accuracy

9

Apr 20, 2026

MoleculeNet ClinTox

82Accuracy

9

Apr 20, 2026

MoleculeNet BBBP

90Accuracy

9

Apr 20, 2026

ESOL (5-fold cross-validation)

0.563RMSE

9

Mar 12, 2026

Molecule3D (scaffold)

0.117MAE

9

Feb 26, 2026

Molecule3D (random)

0.03MAE

9

Feb 26, 2026

QM9 scaffold similarity-based partitioning (test)

0.008HOMO

9

May 4, 2026

QM9 110K molecules (train)

0.053Dipole Moment (μ)

9

Feb 26, 2026

0.103MAE

8

May 25, 2026

MoleculeNet Tox21

ChemAmp (Stage 1+2)

96Accuracy

8

Apr 20, 2026

MoleculeNet BACE

ChemAmp (Stage 1+2)

79Accuracy

8

Apr 20, 2026

Polaris Potency (test)

79MERS

8

Feb 26, 2026

Polaris ADMET (test)

0.56HLM

8

Feb 26, 2026

83.52Accuracy

8

Feb 26, 2026

27.8AP

7

May 25, 2026

QM9 Full (test)

0.996Gap R2

7

May 21, 2026

0.8RMSE

7

Jul 9, 2026

0.007Dipole Moment MAE (D/Å)

7

May 4, 2026

22.25Energy MAE (Biomol.) (meV)

7

Mar 9, 2026

OLED 100–500 atoms (random)

0.25S1 MAE

7

Feb 26, 2026

QM9 latest (samples)

0.1MAE (alpha)

7

Feb 26, 2026

HIV scaffold-split MoleculeNet (test)

68.9ROC AUC

7

Feb 26, 2026

ToxCast scaffold-split MoleculeNet (test)

60.5ROC-AUC

7

Feb 26, 2026

OGB-MolPCBA OOD WILDS (test)

27.2AP

7

Feb 26, 2026

MD17 Uracil 1k (train)

0.08Force MAE (kcal/mol/Å)

7

Feb 26, 2026

Page 5 of 8

Popular datasets

MoleculeNet QM9 MD17 ToxCast DrugOOD

Follow for updates

Join SOTA2 Contact