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Molecular property prediction research benchmarks – Page 4 · SOTA2 Research

Molecular property prediction

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

A549_cells ChEMBL

99.05AUPRC@R<0.2

14

Mar 25, 2026

94.67AUPRC (R<0.2)

14

Mar 25, 2026

TDC and MoleculeNet

GLACIER (MiniMol)

0.828AMES Score

13

Jun 11, 2026

Foundation Models for Property Prediction

842Pre-train Data Size

13

Mar 4, 2026

PCBA MoleculeNet (scaffold)

88.87ROC-AUC

13

Feb 26, 2026

97.26CA

12

Jun 23, 2026

MoleculeNet ESOL (test)

3D molecular representation

0.788RMSE

12

May 21, 2026

0.65BACE Score

12

May 12, 2026

87.6AUC

12

Mar 4, 2026

AMES 7,255 drugs

86.87AUC

12

Mar 4, 2026

Skin Reaction 404 drugs

72AUC

12

Mar 4, 2026

Carcinogens 278 drugs

87.07AUC

12

Mar 4, 2026

95.08AUC

12

Mar 4, 2026

0.51RMSE

12

Feb 26, 2026

101.4RMSE

12

Feb 26, 2026

64.3Accuracy

12

Feb 26, 2026

76.7Accuracy

12

Feb 26, 2026

Lipophilicity (scaffold)

0.6RMSE

12

Feb 26, 2026

Lipo 4199 graphs (test)

0.58RMSE

11

Feb 26, 2026

ESOL 1128 graphs (test)

0.594RMSE

11

Feb 26, 2026

ESOL (scaffold)

0.682RMSE

11

Feb 26, 2026

TDC ADMET (test)

1.33Avg Rank (Abs)

11

May 18, 2026

MUV Large-scale (test)

99.66CA

10

Jun 23, 2026

PCBA Large-scale (test)

90.47CA (%)

10

Jun 23, 2026

0.024MAE

10

Feb 26, 2026

Page 4 of 8

Popular datasets

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