Molecular Design research benchmarks

Benchmarks

Dataset NameSOTA methodMetricTrendResultsLast Updated

Mol-Instructions

Mol-Ins.-Llama-2

100Validity

Feb 26, 2026

SARS-CoV-2 RdRp_6YYT (test)

Genetic GFN

0.902Average Top-100 Score

Feb 26, 2026

SARS-CoV-2 PLPro_7JIR (test)

Genetic GFN

0.925Avg Top-100 Score

Feb 26, 2026

QM9

MDM-VGB-Momentum

92.5Pass@95

Jun 29, 2026

SARS

LaP3

0.57Property Score

Feb 26, 2026

HIV

LaP3

0.588Property Score

Feb 26, 2026

DRD2

LaP3

0.648Property Score

Feb 26, 2026

QED

LaP3

0.916QED Score

Feb 26, 2026

SARS-CoV-2 RdRp_6YYT target

MolRL-MGPT

-11.84Docking Score

Feb 26, 2026

Molecular Design COX-2 target

Genetic Algorithm

100Valid Structure Rate

Feb 26, 2026

QM9

Pre-trained

15.4E[r(x)]

Feb 26, 2026

Molecular Design (test)

—

—Primary metric

Feb 26, 2026

sEH

—

—Primary metric

Feb 26, 2026