Table 10 The ranges of the hyperparameters included in the random forest and the selected values for each target protein

From: Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning

Hyperparameters

Search range

DRD2

AKT1

CXCR4

bootstrap

True, False

False

False

False

max depth

1 – 500

429

410

498

max features

0 – 1.0

0.0749

0.0690

0.225

min sample split

2 – 5

2

2

5

min sample leaves

1 – 10

2

5

1

n estimators

1 – 300

151

158

223

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