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Unconstrained Molecular Optimization

Benchmarks

Task NameDataset NameSOTA ResultTrend
Molecular Property OptimizationUnconstrained Molecular Optimization ACAA1 Docking
Mean Docking Score-8.813
8
Molecular Property OptimizationUnconstrained Molecular Optimization ESR1 Docking
Mean Docking Score-9.63
8
Molecular Property OptimizationUnconstrained Molecular Optimization QED
Mean QED0.911
8
Molecular Property OptimizationUnconstrained Molecular Optimization plogP
Mean plogP3.405
8
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