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ailixir-egfr-generation-api / bundle /configs /sampling_model.bundle.toml

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# Minimal deployment sampling config
# Samples molecules from the packaged EGFR generator checkpoint.
# Does not expose the original training/RL strategy.

run_type = "sampling"
device = "cuda:0"

json_out_config = "outputs/generate/sampling_resolved.json"

[parameters]
model_file = "models/generator/egfr_generator.chkpt"
output_file = "outputs/generate/generated_smiles.csv"

num_smiles = 100
unique_molecules = true
randomize_smiles = true

	# Minimal deployment sampling config
	# Samples molecules from the packaged EGFR generator checkpoint.
	# Does not expose the original training/RL strategy.

	run_type = "sampling"
	device = "cuda:0"

	json_out_config = "outputs/generate/sampling_resolved.json"

	[parameters]
	model_file = "models/generator/egfr_generator.chkpt"
	output_file = "outputs/generate/generated_smiles.csv"

	num_smiles = 100
	unique_molecules = true
	randomize_smiles = true