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1 Parent(s): 1e5b7b2

Delete trained_models/v1_converted.yaml

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  1. trained_models/v1_converted.yaml +0 -37
trained_models/v1_converted.yaml DELETED
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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