Develop Reference

From train test split to cross validation in sklearn using pipeline

I have the following piece of code:
from sklearn import model_selection
from sklearn.ensemble import RandomForestClassifier
import pandas as pd
from sklearn.pipeline import Pipeline
...
x_train, x_test, y_train, y_test= model_selection.train_test_split(dataframe[features_],dataframe[labels], test_size=0.30,random_state=42, shuffle=True)
classifier = RandomForestClassifier(n_estimators=11)
pipe = Pipeline([('feats', feature), ('clf', classifier)])
pipe.fit(x_train, y_train)
predicts = pipe.predict(x_test)
Instead of train test split, I want to use k-fold cross validation to train my model. However, I do not know how can make it by using pipeline structure. I came across this: https://scikit-learn.org/stable/modules/compose.html but I could not fit to my code.
I want to use from sklearn.model_selection import StratifiedKFold if possible. I can use it without pipeline structure but I can not use it with pipeline.
Update:
I tried this but it generates me error.
x_train = dataframe[features_]
y_train = dataframe[labels]
skf = StratifiedKFold(n_splits=3, shuffle=True, random_state=42)
classifier = RandomForestClassifier(n_estimators=11)
#pipe = Pipeline([('feats', feature), ('clf', classifier)])
#pipe.fit(x_train, y_train)
#predicts = pipe.predict(x_test)
predicts = cross_val_predict(classifier, x_train , y_train , cv=skf)

Pipeline is used to assemble several steps such as preprocessing, transformations, and modeling. StratifiedKFold is used to split your dataset to assess the performance of your model. It is not meant to be used as a part of the Pipeline as you do not want to perform it on new data.
Therefore it is normal to perform it out of the pipeline's structure.

While I echo with the answer provided above, below might be the code you are looking for:
x_train = dataframe[features_]
y_train = dataframe[labels]
pipe = Pipeline([('feats', feature), ('clf', RandomForestClassifier(n_estimators=11))])
skf = StratifiedKFold(n_splits=3, shuffle=True, random_state=42)
predicts = cross_val_predict(pipe, x , y , scoring='accuracy',cv=skf, n_jobs = -1, error_score = 'raise')
Since you are using Cross validation, train_test_split() is not required to be passed to the Pipeline, the cross validation split (i.e., the training sample) is passed directly to the pipeline for feature extraction and modeling and evaluated on the test set (which is also generated as part of the cv split)

Should Cross Validation Score be performed on original or split data?

When I want to evaluate my model with cross validation, should I perform cross validation on original (data thats not split on train and test) or on train / test data?
I know that training data is used for fitting the model, and testing for evaluating. If I use cross validation, should I still split the data into train and test, or not?
features = df.iloc[:,4:-1]
results = df.iloc[:,-1]
x_train, x_test, y_train, y_test = train_test_split(features, results, test_size=0.3, random_state=0)
clf = LogisticRegression()
model = clf.fit(x_train, y_train)
accuracy_test = cross_val_score(clf, x_test, y_test, cv = 5)
Or should I do like this:
features = df.iloc[:,4:-1]
results = df.iloc[:,-1]
clf = LogisticRegression()
model = clf.fit(features, results)
accuracy_test = cross_val_score(clf, features, results, cv = 5)), 2)
Or maybe something different?

Both your approaches are wrong.
In the first one, you apply cross validation to the test set, which is meaningless
In the second one, you first fit the model with your whole data, and then you perform cross validation, which is again meaningless. Moreover, the approach is redundant (your fitted clf is not used by the cross_val_score method, which does its own fitting)
Since you are not doing any hyperparameter tuning (i.e. you seem to be interested only in performance assessment), there are two ways:
Either with a separate test set
Or with cross validation
First way (test set):
from sklearn.model_selection import train_test_split
from sklearn.metrics import accuracy_score
x_train, x_test, y_train, y_test = train_test_split(features, results, test_size=0.3, random_state=0)
clf = LogisticRegression()
model = clf.fit(x_train, y_train)
y_pred = clf.predict(x_test)
accuracy_test = accuracy_score(y_test, y_pred)
Second way (cross validation):
from sklearn.model_selection import cross_val_score
from sklearn.metrics import accuracy_score
from sklearn.utils import shuffle
clf = LogisticRegression()
# shuffle data first:
features_s, results_s = shuffle(features, results)
accuracy_cv = cross_val_score(clf, features_s, results_s, cv = 5, scoring='accuracy')
# fit the model afterwards with the whole data, if satisfied with the performance:
model = clf.fit(features, results)

I will try to summarize the "best practice" here:
1) If you want to train your model, fine-tune parameters, and do final evaluation, I recommend you to split your data into training|val|test.
You fit your model using the training part, and then you check different parameter combinations on the val part. Finally, when you're sure which classifier/parameter obtains the best result on the val part, you evaluate on the test to get the final rest.
Once you evaluate on the test part, you shouldn't change the parameters any more.
2) On the other hand, some people follow another way, they split their data into training and test, and they finetune their model using cross-validation on the training part and at the end they evaluate it on the test part.
If your data is quite large, I recommend you to use the first way, but if your data is small, the 2.

KFold Cross Validation does not fix overfitting

I am separating the features in X and y then I preprocess my train test data after splitting it with k fold cross validation. After that i fit the train data to my Random Forest Regressor model and calculate the confidence score. Why do i preprocess after splitting? because people tell me that it's more correct to do it that way and i'm keeping that principle since that for the sake of my model performance.
This is my first time using KFold Cross Validation because my model score overifts and i thought i could fix it with cross validation. I'm still confused of how to use this, i have read the documentation and some articles but i do not really catch how do i really imply it to my model but i tried anyway and my model still overfits. Using train test split or cross validation resulting my model score is still 0.999, I do not know what is my mistake since i'm very new using this method but i think maybe i did it wrong so it does not fix the overfitting. Please tell me what's wrong with my code and how to fix this
import pandas as pd
import seaborn as sns
import numpy as np
import matplotlib.pyplot as plt
from sklearn.impute import SimpleImputer
from sklearn.model_selection import train_test_split
from sklearn.model_selection import KFold
from sklearn.preprocessing import LabelEncoder
from sklearn.ensemble import RandomForestRegressor
import scipy.stats as ss
avo_sales = pd.read_csv('avocados.csv')
avo_sales.rename(columns = {'4046':'small PLU sold',
'4225':'large PLU sold',
'4770':'xlarge PLU sold'},
inplace= True)
avo_sales.columns = avo_sales.columns.str.replace(' ','')
x = np.array(avo_sales.drop(['TotalBags','Unnamed:0','year','region','Date'],1))
y = np.array(avo_sales.TotalBags)
# X_train, X_test, y_train, y_test = train_test_split(x, y, test_size=0.2)
kf = KFold(n_splits=10)
for train_index, test_index in kf.split(x):
X_train, X_test, y_train, y_test = x[train_index], x[test_index], y[train_index], y[test_index]
impC = SimpleImputer(strategy='most_frequent')
X_train[:,8] = impC.fit_transform(X_train[:,8].reshape(-1,1)).ravel()
X_test[:,8] = impC.transform(X_test[:,8].reshape(-1,1)).ravel()
imp = SimpleImputer(strategy='median')
X_train[:,1:8] = imp.fit_transform(X_train[:,1:8])
X_test[:,1:8] = imp.transform(X_test[:,1:8])
le = LabelEncoder()
X_train[:,8] = le.fit_transform(X_train[:,8])
X_test[:,8] = le.transform(X_test[:,8])
rfr = RandomForestRegressor()
rfr.fit(X_train, y_train)
confidence = rfr.score(X_test, y_test)
print(confidence)

The reason you're overfitting is because a non-regularized tree-based model will adjust to the data until all training samples are correctly classified. See for example this image:
As you can see, this does not generalize well. If you don't specify arguments that regularize the trees, the model will fit the test data poorly because it will basically just learn the noise in the training data. There are many ways to regularize trees in sklearn, you can find them here. For instance:
max_features
min_samples_leaf
max_depth
With proper regularization, you can get a model that generalizes well to the test data. Look at a regularized model for instance:
To regularize your model, instantiate the RandomForestRegressor() module like this:
rfr = RandomForestRegressor(max_features=0.5, min_samples_leaf=4, max_depth=6)
These argument values are arbitrary, it's up to you to find the ones that fit your data best. You can use domain-specific knowledge to choose these values, or a hyperparameter tuning search like GridSearchCV or RandomizedSearchCV.
Other than that, imputing the mean and median might bring a lot of noise in your data. I would advise against it unless you had no other choice.

While #NicolasGervais answer gets to the bottom of why your specific model is overfitting, I think there is a conceptual misunderstanding with regards to cross-validation in the original question; you seem to think that:
Cross-validation is a method that improves the performance of a machine learning model.
But this is not the case.
Cross validation is a method that is used to estimate the performance of a given model on unseen data. By itself, it cannot improve the accuracy.
In other words, the respective scores can tell you if your model is overfitting the training data, but simply applying cross-validation does not make your model better.
Example:
Let's look at a dataset with 10 points, and fit a line through it:
import numpy as np
import matplotlib.pyplot as plt
from sklearn.linear_model import LinearRegression
X = np.random.randint(0,10,10)
Y = np.random.randint(0,10,10)
fig = plt.figure(figsize=(1,10))
def line(x, slope, intercept):
return slope * x + intercept
for i in range(5):
# note that this is not technically 5-fold cross-validation
# because I allow the same datapoint to go into the test set
# several times. For illustrative purposes it is fine imho.
test_indices = np.random.choice(np.arange(10),2)
train_indices = list(set(range(10))-set(test_indices))
# get train and test sets
X_train, Y_train = X[train_indices], Y[train_indices]
X_test, Y_test = X[test_indices], Y[test_indices]
# training set has one feature and multiple entries
# so, reshape(-1,1)
X_train, Y_train, X_test, Y_test = X_train.reshape(-1,1), Y_train.reshape(-1,1), X_test.reshape(-1,1), Y_test.reshape(-1,1)
# fit and evaluate linear regression
reg = LinearRegression().fit(X_train, Y_train)
score_train = reg.score(X_train, Y_train)
score_test = reg.score(X_test, Y_test)
# extract coefficients from model:
slope, intercept = reg.coef_[0], reg.intercept_[0]
print(score_test)
# show train and test sets
plt.subplot(5,1,i+1)
plt.scatter(X_train, Y_train, c='k')
plt.scatter(X_test, Y_test, c='r')
# draw regression line
plt.plot(np.arange(10), line(np.arange(10), slope, intercept))
plt.ylim(0,10)
plt.xlim(0,10)
plt.title('train: {:.2f} test: {:.2f}'.format(score_train, score_test))
You can see that the scores on training and test set are vastly different. You can also see that the estimated parameters vary a lot with the change of train and test set.
That does not make your linear model any better at all.
But now you know exactly how bad it is :)

How to use feature selection with predict proba in sklearn in python

I am currently using the following code to get the prediction probability (i.e. predict_proba in sklearn) of each each data point using cross validation.
df = pd.read_csv(input_file)
X = df[features]
y = df[["gold_standard"]]
clf = RandomForestClassifier(n_estimators=10, random_state = 42, class_weight="balanced")
k_fold = StratifiedKFold(n_splits=10, shuffle=True, random_state=0)
proba = cross_val_predict(clf, X, y, cv=k_fold, method="predict_proba")
However, now I want to first use feature selection (e.g., RFECV (Recursive Feature Elimination with Cross Validation)) to filter my features, and then get the prediction probability (i.e. predict_proba) of each data point in cross validation.
rfecv = RFECV(estimator=clf, step=1, cv=k_fold)
However, I am confused how to do the predict proba part, since now I cannot use cross_val_predict with rfecv. Is it correct to straightaway say (does that do the same functionality of my first code?);
rfecv.predict_proba(X,y)
Please let me know a suitable way of doing this in sklearn.
I am happy to provide more details if needed.

Keras Regression using Scikit Learn StandardScaler with Pipeline and without Pipeline

I am comparing the performance of two programs about KerasRegressor using Scikit-Learn StandardScaler: one program with Scikit-Learn Pipeline and one program without the Pipeline.
Program 1:
estimators = []
estimators.append(('standardise', StandardScaler()))
estimators.append(('multiLayerPerceptron', KerasRegressor(build_fn=build_nn, nb_epoch=num_epochs, batch_size=10, verbose=0)))
pipeline = Pipeline(estimators)
log = pipeline.fit(X_train, Y_train)
Y_deep = pipeline.predict(X_test)
Program 2:
scale = StandardScaler()
X_train = scale.fit_transform(X_train)
X_test = scale.fit_transform(X_test)
model_np = KerasRegressor(build_fn=build_nn, nb_epoch=num_epochs, batch_size=10, verbose=0)
log = model_np.fit(X_train, Y_train)
Y_deep = model_np.predict(X_test)
My problem is that Program 1 can achieve R2 score as 0.98 (3 trials on average) while Program 2 only achieve R2 score as 0.84 (3 trials on average.) Can anyone explain the difference between these two programs?

In the second case, you are calling StandardScaler.fit_transform() on both X_train and X_test. Its wrong usage.
You should call fit_transform() on X_train and then call only transform() on the X_test. Because thats what the Pipeline does.
The Pipeline as the documentation states, will:
fit():
Fit all the transforms one after the other and transform the data,
then fit the transformed data using the final estimator
predict():
Apply transforms to the data, and predict with the final estimator
So you see, it will only apply transform() to the test data, not fit_transform().
So elaborate my point, your code should be:
scale = StandardScaler()
X_train = scale.fit_transform(X_train)
#This is the change
X_test = scale.transform(X_test)
model_np = KerasRegressor(build_fn=build_nn, nb_epoch=num_epochs, batch_size=10, verbose=0)
log = model_np.fit(X_train, Y_train)
Y_deep = model_np.predict(X_test)
Calling fit() or fit_transform() on test data wrongly scales it to a different scale than what was used on train data. And is a source of change in prediction.
Edit: To answer the question in comment:
See, fit_transform() is just a shortcut function for doing fit() and then transform(). For StandardScaler, fit() doesnt return anything, just learns the mean and standard deviation of data. And then transform() applies the learning on the data to return new scaled data.
So what you are saying leads to below two scenarios:
Scenario 1: Wrong
1) X_scaled = scaler.fit_transform(X)
2) Divide the X_scaled into X_scaled_train, X_scaled_test and run your model.
No need to scale again.
Scenario 2: Wrong (Basically equal to Scenario 1, reversing the scaling and spitting operations)
1) Divide the X into X_train, X_test
2) scale.fit_transform(X) [# You are not using the returned value, only fitting the data, so equivalent to scale.fit(X)]
3.a) X_train_scaled = scale.transform(X_train) #[Equals X_scaled_train in scenario 1]
3.b) X_test_scaled = scale.transform(X_test) #[Equals X_scaled_test in scenario 1]
You can try any of the scenario and maybe it will increase the performance of your model.
But there is one very important thing which is missing in them. When you do scaling on the whole data and then divide them into train and test, it is assumed that you know the test (unseen) data, which will not be true in real world cases. And will give you results which will not be according to real world results. Because in the real world, whole of the data will be our training data. It may also lead to over-fitting because the model has some information about the test data already.
So when evaluating the performance of machine learning models, it is recommended that you keep aside the test data before performing any operations on it. Because it is our unseen data, we know nothing about it. So ideal path of operations would be the one I answered, ie.:
1) Divide X into X_train and X_test (same for y)
2) X_train_scaled = scale.fit_transform(X_train) [#Learn the mean and SD of train data]
3) X_test_scaled = scale.transform(X_test) [#Use the mean and SD learned in step2 to convert test data]
4) Use the X_train_scaled for training the model and X_test_scaled in evaluation.
Hope it makes sense to you.