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bin_best_arch_ensemble/config-model=xgboost_bin_protac-data=fp512r16_all_desc_poi_emb_lig_emb_cell_text_assay_time_poi_pca44_lig_pca7_labels_Activity-task=bin-group=scaffold.yaml

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+model_config:
+    objective: binary:logistic
+    tree_method: hist
+    n_estimators: 2000
+    n_jobs: 8
+    seed: 65
+    learning_rate: 0.0017541893487450805
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+    subsample: 0.9455922412472693
+    colsample_bytree: 0.6293899908000085
+    reg_alpha: 0.4467752817973907
+    reg_lambda: 0.017654048052495083
+    gamma: 0.12030178871154672
+training_config:
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+    early_stopping_rounds: 30

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bin_best_arch_ensemble/datamodule-data=fp512r16_all_desc_poi_emb_lig_emb_cell_text_assay_time_poi_pca44_lig_pca7_labels_Activity-group=scaffold-fold=8_state.pt

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bin_best_arch_ensemble/datamodule-data=fp512r16_all_desc_poi_emb_lig_emb_cell_text_assay_time_poi_pca44_lig_pca7_labels_Activity-group=scaffold-fold=9_hparams.yaml

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+smiles_col: SMILES
+ligase_col: Ligase_Name
+ligase_sequence_col: Ligase_Sequence
+poi_col: POI_Name
+poi_sequence_col: POI_Sequence
+cell_line_col: Cell_Line_ID
+assay_type_col: Assay
+treatment_time_col: Assay_Time
+treatment_time_dmax_col: Assay_Time
+treatment_time_dc50_col: Assay_Time
+treatment_time_ic50_col: Treatment Time (h) (Cellular activities, IC50)
+labels:
+- Activity
+normalize_labels: false
+standardize_labels: false
+impute_labels: false
+fp_size: 512
+radius: 16
+use_fingerprints: true
+use_descriptors: true
+use_relevant_descriptors: false
+selected_descriptors: null
+use_poi_sequence_embedding: false
+use_poi_name_embedding: false
+use_ligase_name_embedding: false
+use_poi_precomputed_embedding: true
+use_ligase_precomputed_embedding: true
+poi_embeddings_file: /cephyr/users/ribes/Alvis/mimer/stefano/TACK/data/tack/embeddings.npz
+poi_embeddings_format: npz
+poi_embeddings_per_residue: false
+poi_residue_pooling: sum
+poi_embeddings_id_type: sequence
+ligase_embeddings_file: /cephyr/users/ribes/Alvis/mimer/stefano/TACK/data/tack/embeddings.npz
+ligase_embeddings_format: npz
+ligase_embeddings_per_residue: false
+ligase_residue_pooling: sum
+ligase_embeddings_id_type: sequence
+use_poi_pca: true
+poi_pca_n_components: 44
+use_ligase_pca: true
+ligase_pca_n_components: 7
+use_cell_description_embedding: true
+use_cell_name_embedding: false
+use_tokenizer: false
+tokenizer_name: google-bert/bert-base-cased
+max_length: 512
+prompt_template: null
+label_task_col: Value_Type
+degrader_type_col: null
+default_degrader_type: PROTAC
+include_prompt: false
+is_bert_multitask: false
+use_assay_type_encoding: true
+use_treatment_time: true
+batch_size: 32
+num_workers: 0
+num_proc: 1
+verbose: 0
+sort_features: true
+categorical_encoding: onehot