Table 1 Metrics calculated on the top 500 high-scoring molecules obtained from a multi-objective molecule generation where DRD2 bioactivity, hERG inactivity, and QED were optimized simultaneously (^†Total Oracle score combines both DRD2 bioactivity and hERG inactivity oracles, as well as the QED score via Eq. 1. RO3 MolLogP is a lead-like filter which corresponds to the percentage of molecules that satisfy the condition MolLogP \(< 3\))

DRD2 Predicted score

0.93

0.80 **

0.81 **

0.84 **

DRD2 Oracle score \(\uparrow\)

0.50

0.55

0.49

0.74 **

Mean Absolute Error \(\downarrow\)

0.42

0.25 **

0.32 **

0.10 **

QED score \(\uparrow\)

0.57

0.61 **

0.58

0.71 **

hERG inactivity score \(\uparrow\)

0.91

0.88

0.90

0.82

Total Oracle score^† \(\uparrow\)

0.68

0.69

0.67

0.77 **

Internal Diversity \(\uparrow\)

0.47

0.41

0.45

0.44

RO3 MolLogP \(\uparrow\)

0.70

0.54 **

0.79 **

0.66

SA score \(\downarrow\)

3.04

2.75 **

2.82 **

3.08

Novelty \(\uparrow\)

1.0

1.0

1.0

1.0

Uniqueness \(\uparrow\)

1.0

1.0

1.0

1 .0