Discrepancy between the training loss in the history object, and the loss calculated with mean_squared_error() from sklearn.metrics

[fatemeJalili]

I'm using Keras to train a model in Google Colab. During training, I achieve high performance with a small mean absolute error (MAE) as shown by the training metrics. However, when I use model.predict() on the training data, the performance significantly drops (i.e., the MAE is much higher). I'm trying to understand why this discrepancy occurs.

I'm using cross-validation, and the issue persists across almost all folds. For example, in the graph below from fold 3, the training MAE decreases to around 3.5, but when I calculate the MAE using mean_absolute_error on the predictions from model.predict(), it increases to about 5.6.

I've checked the shape and type of both y_train and y_train_pred, as I noticed others have faced similar issues due to shape mismatches. Despite ensuring they match, the discrepancy still exists.

Here's my code for the training loop and result display:

# Define the number of folds
n_folds = 17

# Create bins for the target variable
n_bins = 4
kbd = KBinsDiscretizer(n_bins=n_bins, encode='ordinal', strategy='quantile')
y_binned = kbd.fit_transform(all_y).flatten()

# Initialize the StratifiedKFold object
skf = StratifiedKFold(n_splits=n_folds, shuffle=True, random_state=seed_value)

# Initialize lists to store the results
train_mae_list = []
test_mae_list = []
train_r2_list = []
test_r2_list = []
train_loss_list = []
test_loss_list = []

# Loop through the folds
for fold, (train_index, test_index) in enumerate(skf.split(X_ppg_norm, y_binned), 1):
    # Split the data into train and test sets
    X_train_ppg, X_test_ppg = X_ppg_norm[train_index], X_ppg_norm[test_index]
    # X_train_gaussian, X_test_gaussian = X_gaussian_norm[train_index], X_gaussian_norm[test_index]
    X_train_demo, X_test_demo = X_demo_norm[train_index], X_demo_norm[test_index]
    y_train, y_test = all_y[train_index], all_y[test_index]
    print(f"test_indices: {test_index}")
    # Create the model
    model = create_model((10, 4, 243), (4,))
    # model.compile(optimizer=Adam(learning_rate=0.01), loss=Huber(delta=1.0), metrics=['mae'], clipnorm=1.0)

    # Define the optimizer with gradient clipping
    optimizer = Adam(learning_rate=0.01)

    # Compile the model
    model.compile(optimizer=optimizer, loss=Huber(delta=1.0), metrics=['mae'])

    lr_scheduler = ReduceLROnPlateau(monitor='loss', factor=0.5, patience=4, min_lr=1e-15, verbose=1)
    early_stopping = EarlyStopping(
        monitor='val_mae',
        patience=150,
        restore_best_weights=True,
        verbose=1
    )

    # Train the model
    history = model.fit(
        [X_train_ppg, X_train_demo],
        y_train,
        epochs=300,
        batch_size=16,
        validation_data=([X_test_ppg, X_test_demo], y_test),
        callbacks=[lr_scheduler, early_stopping],
        verbose=0
    )

    # Evaluate the model
    y_train_pred = model.predict([X_train_ppg, X_train_demo])
    y_test_pred = model.predict([X_test_ppg, X_test_demo])

    print(f"Shape of y_train_pred: {y_train_pred.shape}")
    print(f"type of y_train_pred: {type(y_train_pred)}")

    print(f"Shape of y_train: {y_train.shape}")
    print(f"type of y_train: {type(y_train_pred)}")


    train_mae = mean_absolute_error(y_train, y_train_pred)
    test_mae = mean_absolute_error(y_test, y_test_pred)
    train_r2 = r2_score(y_train, y_train_pred)
    test_r2 = r2_score(y_test, y_test_pred)

    train_mae_list.append(train_mae)
    test_mae_list.append(test_mae)
    train_r2_list.append(train_r2)
    test_r2_list.append(test_r2)
    train_loss_list.append(history.history['loss'])
    test_loss_list.append(history.history['val_loss'])

    # Debug print for each fold
    print(f"Fold {fold} - Train MAE: {train_mae:.4f}, Test MAE: {test_mae:.4f}")

    # Plot training history for the current fold
    plt.figure(figsize=(12, 4))

    plt.subplot(1, 2, 1)
    plt.plot(history.history['loss'], label='Train Loss')
    plt.plot(history.history['val_loss'], label='Test Loss')
    plt.title(f'Model Loss - Fold {fold}')
    plt.xlabel('Epoch')
    plt.ylabel('Loss')
    plt.ylim([0, 20])
    plt.legend()

    plt.subplot(1, 2, 2)
    plt.plot(history.history['mae'], label='Train MAE')
    plt.plot(history.history['val_mae'], label='Test MAE')
    plt.title(f'Model MAE - Fold {fold}')
    plt.xlabel('Epoch')
    plt.ylabel('MAE')
    plt.ylim([0, 20])
    plt.legend()
    plt.tight_layout()
    plt.show()

    # Plot scatter plot for the current fold
    plt.figure(figsize=(6, 4))
    plt.scatter(y_test, y_test_pred)
    plt.plot([y_test.min(), y_test.max()], [y_test.min(), y_test.max()], 'r--', lw=2)
    plt.xlabel('True Values')
    plt.ylabel('Predictions')
    plt.title(f'True vs Predicted Values - Fold {fold}')
    plt.axis('equal')
    plt.axis('square')
    plt.xlim([y_test.min(), y_test.max()])
    plt.ylim([y_test.min(), y_test.max()])
    plt.show()

[newresu]

The history of the model probably uses model(X, training=True) and it seems that some layers (maybe Batchnorm) would not work the same way in True/False.

Maybe that this is why you get different results.

A related post in SO.

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