Using cross-validation to select optimal threshold: binary classification in Keras - machine-learning

Question

I have a Keras model that takes a transformed vector x as input and outputs probabilities that each input value is 1.
I would like to take the predictions from this model and find an optimal threshold. That is, maybe the cutoff value for "this value is 1" should be 0.23, or maybe it should be 0.78, or something else. I know cross-validation is a good tool for this.
My question is how to work this in to training. For example, say I have the following model (taken from here):
def create_baseline():
# create model
model = Sequential()
model.add(Dense(60, input_dim=60, kernel_initializer='normal', activation='relu'))
model.add(Dense(1, kernel_initializer='normal', activation='sigmoid'))
# Compile model
model.compile(loss='binary_crossentropy', optimizer='adam', metrics=['accuracy'])
return model
I train the model and get some output probabilities:
model.fit(train_x, train_y)
predictions = model.predict(train_y)
Now I want to learn the threshold for the value of each entry in predictions that would give the best accuracy, for example. How can I learn this parameter, instead of just choosing one after training is complete?
EDIT: For example, say I have this:
def fake_model(self):
#Model that returns probability that each of 10 values is 1
a_input = Input(shape=(2, 10), name='a_input')
dense_1 = Dense(5)(a_input)
outputs = Dense(10, activation='sigmoid')(dense_1)
def hamming_loss(y_true, y_pred):
return tf.to_float(tf.reduce_sum(abs(y_true - y_pred))) /tf.to_float(tf.size(y_pred))
fakemodel = Model(a_input, outputs)
#Use the outputs of the model; find the threshold value that minimizes the Hamming loss
#Record the final confusion matrix.
How can I train a model like this end-to-end?

Answer 1

If an ROC curve isn't what you are looking for, you could create a custom Keras Layer that takes in the outputs of your original model and tries to learn an optimal threshold given the true outputs and the predicted probabilities.
This layer subtracts the threshold from the predicted probability, multiplies by a relatively large constant (in this case 100) and then applies the sigmoid function. Here is a plot that shows the function at three different thresholds (.3, .5, .7).
Below is the code for the definition of this layer and the creation of a model that is composed solely of it, after fitting your original model, feed it's outputs probabilities to this model and start training for an optimal threshold.
class ThresholdLayer(keras.layers.Layer):
def __init__(self, **kwargs):
super(ThresholdLayer, self).__init__(**kwargs)
def build(self, input_shape):
self.kernel = self.add_weight(name="threshold", shape=(1,), initializer="uniform",
trainable=True)
super(ThresholdLayer, self).build(input_shape)
def call(self, x):
return keras.backend.sigmoid(100*(x-self.kernel))
def compute_output_shape(self, input_shape):
return input_shape
out = ThresholdLayer()(input_layer)
threshold_model = keras.Model(inputs=input_layer, outputs=out)
threshold_model.compile(optimizer="sgd", loss="mse")

Answer 2

First, here's a direct answer to your question. You're thinking of an ROC curve. For example, assuming some data X_test and y_test:
from matplotlib import pyplot as plt
from sklearn.metrics import roc_curve
from sklearn.metrics import auc
y_pred = model.predict(X_test).ravel()
fpr, tpr, thresholds = roc_curve(y_test, y_pred)
my_auc = auc(fpr, tpr)
plt.figure(1)
plt.plot([0, 1], [0, 1], 'k--')
plt.plot(fpr, tpr, label='Model_name (area = {:.3f})'.format(my_auc))
plt.xlabel('False positive rate')
plt.ylabel('True positive rate')
plt.title('ROC curve')
plt.legend(loc='best')
plt.show()
plt.figure(2)
plt.xlim(0, 0.2)
plt.ylim(0.8, 1)
plt.plot([0, 1], [0, 1], 'k--')
plt.plot(fpr, tpr, label='Model_name (area = {:.3f})'.format(my_auc))
plt.xlabel('False positive rate')
plt.ylabel('True positive rate')
plt.title('ROC curve close-up')
plt.legend(loc='best')
plt.show()
Second, regarding my comment, here's an example of one attempt. It can be done in Keras, or TF, or anywhere, although he does it with XGBoost.
Hope that helps!

Answer 3

First idea I have is kind of brute force.
You compute on a test set a metric separately for each of your input and its corresponding predicted output.
Then for each of them iterate over values for the threshold betzeen 0 and 1 until the metric is optimized for the given input/prediction pair.

Answer 4

For many of the popular metrics of classification quality (accuracy, precision, recall, etc) you just cannot learn the optimal threshold while training your neural network.
This is because these metrics are not differentiable - therefore, gradient updates will fail to set the threshold (or any other parameter) correctly. Therefore, you are forced to optimize a nice smooth loss (like negative log likelihood) during training most of the parameters, and then tune the threshold by grid search.
Of course, you can come up with a smoothed version of your metric and optimize it (and sometimes people do this). But in most cases it is OK to optimize log-likelihood, get a nice probabilistic classifier, and tune the thresholds on top of it. E.g. if you want to optimize accuracy, then you should first estimate class probabilities as accurately as possible (to get close to the perfect Bayes classifier), and then just choose their argmax.