Delete trained_models/v1_converted.yaml
Browse files
trained_models/v1_converted.yaml
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chemical_space:
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building_block_path: data/building_blocks/Enamine_Rush-Delivery_Building_Blocks-US_223244cmpd_20231001.sdf
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reaction_path: data/reactions/rxn115.txt
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cache_dir: data/chemical_spaces/enamine_rxn115
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property:
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- class: prexsyn.properties.fingerprint.ECFP4
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params:
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name: ecfp4
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- class: prexsyn.properties.fingerprint.FCFP4
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params:
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name: fcfp4
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- class: prexsyn.properties.rdkit_descriptors.RDKitDescriptors
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params:
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name: rdkit_descriptors
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num_evaluated_descriptors: 4
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- class: prexsyn.properties.rdkit_descriptors.RDKitDescriptorUpperBound
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params:
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name: rdkit_descriptor_upper_bound
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- class: prexsyn.properties.brics.BRICSFragments
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params:
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name: brics
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max_num_fragments: 8
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model:
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dim: 1024
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nhead: 16
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dim_feedforward: 2048
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num_layers: 12
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bb_embed_dim: 1024
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tokenization: {}
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data:
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batch_size: 1024
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num_threads: 30
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virtual_length: 2000
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val_properties:
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- ecfp4
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num_val_batches: 10
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val_base_seed: 2025
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