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@@ -33,3 +33,23 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+combined/anvil_training/cross_validation_ciplot.png filter=lfs diff=lfs merge=lfs -text
+combined/anvil_training/cross_validation_regplot.png filter=lfs diff=lfs merge=lfs -text
+combined/anvil_training/data/X_train_feat.zarr/c/0/0 filter=lfs diff=lfs merge=lfs -text
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+desc/anvil_training/data/X_train_feat.zarr/c/3/0 filter=lfs diff=lfs merge=lfs -text
+fp/anvil_training/cross_validation_ciplot.png filter=lfs diff=lfs merge=lfs -text
+fp/anvil_training/cross_validation_regplot.png filter=lfs diff=lfs merge=lfs -text

combined/anvil_training/anvil_recipe.yaml

@@ -0,0 +1,77 @@
+data:
+  anvil_dir: file:///scratch/choderaj/westd/202510_model_release/cyp3a4/lgbm/combined
+  cat_entry: null
+  dropna: false
+  input_col: OPENADMET_CANONICAL_SMILES
+  resource: data/ChEMBL_IC50_CYP3A4_CHEMBL340_aggregated.parquet
+  target_cols:
+  - pchembl_value_mean
+  test_resource: null
+  train_resource: null
+  type: intake
+  val_resource: null
+metadata:
+  authors: Devany West
+  biotargets:
+  - CYP3A4
+  build_number: 0
+  description: predicting CYP3A4 IC50 with lgbm model
+  driver: sklearn
+  email: devany.west@omsf.io
+  name: lgbm
+  tag: openadmet-IC50
+  tags:
+  - openadmet
+  - release
+  - IC50
+  version: v1
+procedure:
+  ensemble: null
+  feat:
+    params:
+      featurizers:
+        DescriptorFeaturizer:
+          descr_type: desc2d
+        FingerprintFeaturizer:
+          fp_type: ecfp:4
+    type: FeatureConcatenator
+  model:
+    freeze_weights: null
+    param_path: null
+    params: {}
+    serial_path: null
+    type: LGBMRegressorModel
+  split:
+    params:
+      random_state: 42
+      test_size: 0.2
+      train_size: 0.8
+      val_size: 0.0
+    type: ShuffleSplitter
+  train:
+    params: {}
+    type: SKLearnBasicTrainer
+  transform: null
+report:
+  eval:
+  - params:
+      axes_labels:
+      - True IC50
+      - Predicted IC50
+      max_val: 10
+      min_val: 3
+      pXC50: true
+      title: CYP3A4 True vs Predicted IC50
+    type: RegressionMetrics
+  - params:
+      axes_labels:
+      - True IC50
+      - Predicted IC50
+      max_val: 10
+      min_val: 3
+      n_repeats: 5
+      n_splits: 5
+      pXC50: true
+      random_state: 42
+      title: CYP3A4 True vs Predicted IC50
+    type: SKLearnRepeatedKFoldCrossValidation

combined/anvil_training/cross_validation_metrics.json

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