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remove rf3 config which tagegd along
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@@ -1,56 +0,0 @@
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# @package _global_
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name: rf3-with-confidence
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project: rf3
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tags:
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# list of tags to add to the run ( & on wandb to easily find & filter runs)
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- full
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defaults:
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- override /datasets: pdb_only
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- override /model: rf3_with_confidence
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- override /trainer: rf3_with_confidence
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ckpt_config:
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_target_: foundry.utils.weights.CheckpointConfig
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path: null
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reset_optimizer: true
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model:
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lr_scheduler:
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base_lr: 0.9e-3 # 1/2 of original learning rate (1.8e-3)
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# load confidence features
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# remove within_20_closest_chains from loaders
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datasets:
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run_confidence_head: true
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train:
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pdb:
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sub_datasets:
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pn_unit:
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dataset:
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dataset:
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filters:
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# filters common across all PDB datasets
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- "deposition_date < '2024-01-01'"
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- "resolution < 9.0"
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- "num_polymer_pn_units <= 300"
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- "cluster.notnull()"
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- "pdb_id not in ${resolve_import:atomworks.constants,PDB_IDS_WITH_UNPHYSICAL_BONDS}"
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# pn_unit specific filters
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- "~(q_pn_unit_non_polymer_res_names.notnull() and q_pn_unit_non_polymer_res_names.str.contains('${resolve_import:atomworks.constants,AF3_EXCLUDED_LIGANDS_REGEX}', regex=True))"
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interface:
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dataset:
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dataset:
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filters:
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# filters common across all PDB datasets
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- "deposition_date < '2024-01-01'"
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- "resolution < 9.0"
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- "num_polymer_pn_units <= 300"
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- "cluster.notnull()"
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- "pdb_id not in ${resolve_import:atomworks.constants,PDB_IDS_WITH_UNPHYSICAL_BONDS}"
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# interface specific filters
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- "~(pn_unit_1_non_polymer_res_names.notnull() and pn_unit_1_non_polymer_res_names.str.contains('${resolve_import:atomworks.constants,AF3_EXCLUDED_LIGANDS_REGEX}', regex=True))"
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- "~(pn_unit_2_non_polymer_res_names.notnull() and pn_unit_2_non_polymer_res_names.str.contains('${resolve_import:atomworks.constants,AF3_EXCLUDED_LIGANDS_REGEX}', regex=True))"
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- "is_inter_molecule"
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