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Papers Benchmarks Datasets Tasks

Molecular Optimization research benchmarks – Page 2 · SOTA2 Research

Molecular Optimization

Benchmarks

Dataset NameSOTA MethodSort

Dataset NameSOTA methodMetricTrendResultsLast Updated

JOINT SELF-IMPROVEMENT

583.1Hit Ratio

5

Feb 26, 2026

PARP1 (offline)

JOINT SELF-IMPROVEMENT

45.628Hit Ratio

5

Feb 26, 2026

1,478,102Yield

4

Feb 26, 2026

7,371,212Yield

4

Feb 26, 2026

13.997AUC Top-1

4

Feb 26, 2026

PMO suite 13 tasks

9.332Sum of top-10 AUC

3

Mar 4, 2026

0.744DRD2 Diversity Score

2

May 7, 2026

PMO (Practical Molecular Optimization)

0.471Albuterol Similarity

2

May 7, 2026

PMO (Practical Molecular Optimization) v1 (test)

99DRD2 Score

2

May 7, 2026

PMO (Practical Molecular Optimization) v1 (test)

89.7DRD2 Score

2

May 7, 2026

Page 2 of 2

Popular datasets

PMO QED-DRD2 GuacaMol parp1 5ht1b

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