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default_training.yml
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default_training.yml
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library_headers: ["index", "ID", "reaction_hash", "reactants", "products", "classification", "retro_template", "template_hash", "selectivity", "outcomes", "template_code"]
column_map:
reaction_hash: reaction_hash
reactants: reactants
products: products
retro_template: retro_template
template_hash: template_hash
metadata_headers: ["template_hash", "classification"]
in_csv_headers: False
csv_sep: ","
reaction_smiles_column: ""
output_path: "."
file_prefix: ""
file_postfix:
raw_library: _raw_template_library.csv
library: _template_library.csv
false_library: _template_library_false.csv
training_labels: _training_labels.npz
validation_labels: _validation_labels.npz
testing_labels: _testing_labels.npz
training_inputs: _training_inputs.npz
validation_inputs: _validation_inputs.npz
testing_inputs: _testing_inputs.npz
training_inputs2: _training_inputs2.npz
validation_inputs2: _validation_inputs2.npz
testing_inputs2: _testing_inputs2.npz
training_library: _training.csv
validation_library: _validation.csv
testing_library: _testing.csv
unique_templates: _unique_templates.hdf5
split_size:
training: 0.9
testing: 0.05
validation: 0.05
batch_size: 256
epochs: 100
fingerprint_radius: 2
fingerprint_len: 2048
template_occurrence: 3
remove_unsanitizable_products: False
negative_data:
random_trials: 1000
recommender_model: ""
recommender_topn: 20
model:
drop_out: 0.4
hidden_nodes: 512