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Molecular Generation research benchmarks – Page 3 · SOTA2 Research

Molecular Generation

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

GuacaMol QED top-100

0.948Mean Score

5

Feb 26, 2026

-0.333Molecular Stability

4

Jun 12, 2026

Tahoe-100M Single-cell (Out-of-Distribution - Unseen Drugs)

90.9Coverage

4

May 18, 2026

Tahoe-100M Single-cell Out-of-Distribution - Unseen Cells

90.9Coverage

4

May 18, 2026

Tahoe Single-cell In-Distribution 100M

90.9Coverage

4

May 18, 2026

L1000 Bulk Out-of-Distribution - Unseen Drugs

90.9Coverage

4

May 18, 2026

L1000 Bulk Out-of-Distribution - Unseen Cells

90.9Coverage

4

May 18, 2026

L1000 Bulk In-Distribution

100Coverage

4

May 18, 2026

GEOM Drugs (test)

99.8Atom Stability

4

Feb 26, 2026

0.065MMD Bond Lengths (C-H: 1.0)

4

Feb 26, 2026

BRD4 (top 15 molecules)

6.2ABFE

3

May 14, 2026

c-MET top 15 molecules

6.7ABFE

3

May 14, 2026

98.68Validity

3

Mar 9, 2026

100Validity

3

Feb 26, 2026

GEOM-Drugs n=10,000 sampled

1Validity Rate

2

Jun 15, 2026

100Validity

2

Jun 15, 2026

SMILES benzene ring c1ccccc1

64.4Validity

2

May 12, 2026

100Validity

2

Mar 4, 2026

Page 3 of 3

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QM9 ZINC parp1 5ht1b braf

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