.gitlab-ci.yml

@@ -3,9 +3,9 @@ stages:
 
 .run_script:
   stage: run_scripts
-  image: python:3-alpine
+  image: python:3-bookworm
   tags:
-  - amd64 # needed for matplotlib
+  - amd64 # needed for matplotlib & scikit-learn
   variables:
     PIP_ROOT_USER_ACTION: ignore
   before_script:
@@ -47,3 +47,16 @@ multi_feature_regression_manual_features:
   script:
   - vqcfim multi-feature-regression --train-data dataset/InjectionMolding_Train.csv --out out --target 'mass'
     --features Inj1PosVolAct_Var Inj1PrsAct_meanOfInjPhase ClpFceAct_1stPCscore
+
+model_evaluation:
+  extends: .run_script
+  needs:
+  - job: multi_feature_regression_p_value
+    artifacts: true
+  artifacts:
+    expire_in: 1d
+    paths:
+    - out/
+  script:
+  - vqcfim model-evaluation --model out/multi_feature_regression_model.pickle --test-data dataset/InjectionMolding_Test.csv --target mass --out out
+    --features Inj1PosVolAct_Var Inj1PrsAct_meanOfInjPhase Inj1HtgEd3Act_1stPCscore ClpFceAct_1stPCscore

.vscode/launch.json

@@ -75,6 +75,29 @@
                 "Inj1PrsAct_meanOfInjPhase",
                 "ClpFceAct_1stPCscore"
             ]
+        },
+        {
+            "name": "Python Debugger: Model Evaluation",
+            "type": "debugpy",
+            "request": "launch",
+            "program": "${workspaceFolder}/src/app.py",
+            "console": "integratedTerminal",
+            "args": [
+                "model-evaluation",
+                "-m",
+                "out/multi_feature_regression_model.pickle",
+                "--test-data",
+                "dataset/InjectionMolding_Test.csv",
+                "--target",
+                "mass",
+                "-o",
+                "out",
+                "-f",
+                "Inj1PosVolAct_Var",
+                "Inj1PrsAct_meanOfInjPhase",
+                "Inj1HtgEd3Act_1stPCscore",
+                "ClpFceAct_1stPCscore"
+            ]
         }
     ]
 }

pyproject.toml

@@ -7,6 +7,7 @@ dependencies = [
     "seaborn >= 0.13.2, < 1.0.0",
     "matplotlib >= 3.9.2, < 4.0.0",
     "statsmodels >= 0.14.4, < 1.0.0",
+    "scikit-learn >= 1.5.2, < 2.0.0",
 ]
 maintainers = [
     {name = "Andri Joos"},

src/app.py

@@ -6,6 +6,7 @@ import matplotlib.pyplot as plt
 import math
 from typing import List, Tuple
 import statsmodels.api as sm
+from sklearn.metrics import mean_squared_error # is not deprecated, only squared param
 
 TRAIN_DATA_ARG = '--train-data'
 TRAIN_DATA_ARG_SHORT = '-t'
@@ -20,6 +21,9 @@ P_VALUE_THRESHOLD_ARG = '--p-value-threshold'
 DEFAULT_P_VALUE_THRESHOLD = 0.05
 FEATURES_ARG = '--features'
 FEATURES_ARG_SHORT = '-f'
+MODEL_ARG = '--model'
+MODEL_ARG_SHORT = '-m'
+TEST_DATA_ARG = '--test-data'
 
 PVALUE_COLUMN_NAME = 'p-value'
 RSQUARED_COLUMN_NAME = 'R^2'
@@ -40,7 +44,7 @@ def get_possible_features_from_p_value(data: pd.DataFrame, target: str, p_value_
 
     return possible_features.where(possible_features[PVALUE_COLUMN_NAME] < p_value_threshold).dropna()
 
-def multi_feature_regression_model(train_data: pd.DataFrame, selected_features: List[str] | None, p_value_threshold: float | None, target: str) -> sm.OLS:
+def multi_feature_regression_model(train_data: pd.DataFrame, selected_features: List[str] | None, p_value_threshold: float | None, target: str) -> Tuple[sm.OLS, List[str]]:
     features: List[str] = None
     if selected_features is not None and p_value_threshold is None:
         features = selected_features
@@ -149,14 +153,37 @@ R^2: {best_feature[RSQUARED_COLUMN_NAME]}
         
 def multi_feature_regression(train_data_file: Path, target: str, selected_features: List[str] | None, p_value_threshold: float | None, out_dir: Path):
     train_data = pd.read_csv(train_data_file)
+    y = train_data[target]
     model, features = multi_feature_regression_model(train_data, selected_features, p_value_threshold, target)
     print(model.summary())
 
     ensure_directory(out_dir)
-    multi_feature_regression_results_file = out_dir / 'multi_feature_regression_results.txt'
+    multi_feature_regression_results_file = out_dir / 'multi_feature_regression_train_results.txt'
     with open(multi_feature_regression_results_file, 'w') as f:
         f.write(f'''features: {features}
-rsquared: {model.rsquared}
+rsquared: {model.rsquared},
+train_MSE: {mean_squared_error(y, model.fittedvalues)}
+''')
+    
+    ensure_directory(out_dir)
+    model_file = out_dir / 'multi_feature_regression_model.pickle'
+    model.save(model_file)
+
+def model_evaluation(model_file: Path, test_data_file: Path, features: List[str], target: str, out_dir: Path):
+    test_data = pd.read_csv(test_data_file)
+    model: sm.OLS = sm.load(model_file)
+
+    X_test = sm.add_constant(test_data[features])
+    y_test = test_data[target]
+
+    y_pred = model.predict(X_test)
+    test_mse = mean_squared_error(y_test, y_pred)
+    print(f'Test MSE: {test_mse}')
+
+    ensure_directory(out_dir)
+    model_evaluation_file = out_dir / 'model_evaluation.txt'
+    with open(model_evaluation_file, 'w') as f:
+        f.write(f'''test_MSE: {test_mse}
 ''')
 
 def main():
@@ -185,6 +212,14 @@ def main():
     multi_feature_regression_features_group.add_argument(P_VALUE_THRESHOLD_ARG, action='store', type=float, required=False, default=None)
     multi_feature_regression_subparser.set_defaults(func=lambda train_data, target, out, features, p_value_threshold, func: multi_feature_regression(train_data, target, features, p_value_threshold, out))
 
+    model_evaluation_subparser = subparsers.add_parser('model-evaluation', aliases=['me'], description='Evaluates a model')
+    model_evaluation_subparser.add_argument(MODEL_ARG, MODEL_ARG_SHORT, action='store', type=Path, required=True)
+    model_evaluation_subparser.add_argument(TEST_DATA_ARG, action='store', type=Path, required=True)
+    model_evaluation_subparser.add_argument(TARGET_ARG, action='store', type=str, required=True)
+    model_evaluation_subparser.add_argument(OUT_DIR_ARG, OUT_DIR_ARG_SHORT, action='store', type=Path, required=False, default=DEFAULT_OUT_DIR)
+    model_evaluation_subparser.add_argument(FEATURES_ARG, FEATURES_ARG_SHORT, action='store', type=str, required=True, nargs='+')
+    model_evaluation_subparser.set_defaults(func=lambda model, test_data, target, out, features, func: model_evaluation(model, test_data, features, target, out))
+
     parsed_args = argument_parser.parse_args()
     args = vars(parsed_args)
     parsed_args.func(**args)