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. 2025 Feb 5;17:18. doi: 10.1186/s13321-025-00952-2

Table 4.

GBM hyperparameters

Hyperparameter Value/Range
n_estimators [100, 1000] (step = 100)
learning_rate [1e−8, 1.0] (log scale)
max_depth [2, 12]
gamma [1e−8, 1.0] (log scale)
min_child_weight [1e−8, 1e2] (log scale)
subsample [0.4, 1.0]
reg_lambda [1e−6, 10] (log scale)

Best parameters differ for each benchmarking dataset and split