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Molecular Property Optimization research benchmarks – Page 2 · SOTA2 Research

Molecular Property Optimization

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

97Normalized Reward

10

Apr 20, 2026

-0.36LogP Delta

9

Mar 26, 2026

TDC 122 synthesis-guaranteed FDA-approved drugs

Claude-3.5-Haiku

49.3AMES

9

Mar 4, 2026

Unconstrained Molecular Optimization ACAA1 Docking

-8.813Mean Docking Score

8

Feb 26, 2026

Unconstrained Molecular Optimization ESR1 Docking

-9.63Mean Docking Score

8

Feb 26, 2026

Unconstrained Molecular Optimization QED

0.911Mean QED

8

Feb 26, 2026

Unconstrained Molecular Optimization plogP

3.405Mean plogP

8

Feb 26, 2026

8.66Dipole Moment

2

Jun 1, 2026

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Popular datasets

Unconstrained Molecular Optimization QM9 ZINC QED TDC

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