Automatic differentiation and Backpropagation
18 Mar 2017Much of this blog post was inspired by CS231n and this paper. Highly recommended reads.
The derivative is an important operation in machine learning, primarily for parameter optimization with loss functions. However, computing analytic derivatives in the finite context of 32 or 64 bits has required significant work. This post will detail the various approaches that we can take to compute the derivative of arbitrary functions. First, we’ll discuss numerical differentiation, which, while simple and intuitive, suffers from floating point errors. Then, we’ll discuss symbolic differentiation, which suffers from complexity problems. Finally, we’ll discuss autodifferentiation, the most popular method to compute derivatives with both exactness and simplicity. We’ll also discuss backpropagation, an analogue of autodifferentiation that is the primary method of learning in neural networks.
Numerical differentiation
Numerical differentation is rooted in the finite differences approximation definition of the derivative. Formally, for a function , we can compute the gradient as
where is some small step size. Essentially, given some tangent line between and , we estimate its slope by calculating the slope of secant line between and , and say that as approaches 0, the derivative of the secant line approaches the derivative of the tangent line. Here’s a graphic of that process:
The issue with numerical differentiation is that it is inherently illconditioned and unstable. It cannot be exactly fitted to a finite representation without rounding or truncation, thus introducing approximation errors in the computation. The size of directly correlates with the amount of instability in the differentiation. If is too small, then the subtraction from will yield a larger rounding error. On the other hand, if is too large, the estimate of the slope of the tangent could be worse. Most people advise against using the finite differences approximation of the derivative in machine learning systems.
Symbolic differentiation
One insight is that if we were somehow able to algebraically map functions to their derivatives, then we could likely achieve near full precision on our derivatives. For example, it is well known that the derivative of is . Computing is trivial, compared to using the finite differences approximation, with all its computational problems.
This is one of the primary motives of symbolic differentiation, the automatic algebraic manipulation of expressions based on well known rules of differentation such as:
or
Symbolic differentiation is a representational problem, and can quickly become extremely complex, depending on the function to be manipulated. But once the representation is achieved, derivatives can be computed much more accurately than with finite differences approximation. I won’t be going into more detail on symbolic differentiation’s internals, mainly because it’s complex, but I’ll point you here if you want more details.
Automatic Differentiation in Forward Mode
Automatic Differentiation (AD) is a method that is both exact and simple. The basic motivation for AD is that any arbitrary function can be represented as a composition of simpler ones. Under functional composition, one can compute the derivative of a function using the chain rule:
Because and are assumed to be simpler components of the arbitrary function , their derivatives are also simpler to compute.
An example would help explain this idea.
Let
We could take the derivative of using the rules we learned in high school. But there is an easier way. Fortunately, is a composition of very simple functions:
Let . Differentiation proceeds via a forward pass:
The important things to notice are that:

The forward computation of involves the staged computation of very simple components of the function. These stages are trivial to compute.

There is a linear flow through the derivative computation, mostly involving mere substitutions, which lends itself well to imperative programming.

We compute the derivative exactly, and do not approximate any value.
Now, let’s look at the multidimensional case. Let .
The derivative of is expressed by the Jacobian matrix
can be computed in just forward AD passes across each dimension of .
When , then the forward pass is extremely efficient in computing the Jacobian.
However, when , another version of AD, called reverse AD, is more efficent to compute derivatives of with respect to each input dimension. We’ll dig into that next.
Automatic Differentiation in Reverse Mode
As opposed to forward autodifferentiation, which involves staged computations from the input to the output, reverse autodifferentiation evolves backwards from the function output.
We propagate the derivative of with the adjoint operator
where is some intermediate stage in the overall function computation. These derivatives measure the sensitivity of the output of the forward pass with respect to a particular stage.
Reverse AD proceeds in two phases, one of a forward pass computation, and then reverse accumulation. The forward pass, like we outlined in the previous section, helps us keep track of the computational stages that make up the arbitrary function . We then compute derivatives backwards until we arrive at the original input: . Reverse AD is the preferred procedure when the function has because in reverse AD we only have to make passes to compute the multidimensional gradient.
For example, if
Then we only have to do 1 pass of reverse AD to compute , while we have to do passes of forward AD to get the same answer.
Let’s go through an example of doing reverse AD to make the procedure clearer.
Let
First we do a forward pass on
To compute and , recognize that and affect the output in distinct ways.
In fact, it is helpful to view the forward pass as a computation graph, to visualize this point:
only affects through and , which means that through the multidimensional chain rule:
or
On the other hand, only affects through and , so:
or
So, we can compute and with very elementary operations.
To calculate these decompositions of our gradient, we begin at the output and propagate its derivative backwards:
By keeping track of stages in the forward pass of the reverse AD, the bottleneck of computing and is reduced to computing , which is only dependent on the complexity of the final stage of computation in . As an exercise, set and compute the gradient of .
Reverse autodifferentation is known as backpropagation in deep learning, and forms the basic way that we update parameters of a neural network during learning. In the next section, we’ll dive into how to apply reverse autodifferentation to train neural networks.
Backpropagation in Deep Learning
Consider a two layer neural network. Given an input matrix and output labels , let and be weight matrices corresponding to layer 1 and 2 respectively, and and be bias vectors corresponding to each weight matrix. Between layer 1 and 2 imagine we have an ReLU activation function , and imagine that we apply a softmax classifier after layer 2 to squash its output between .
Here’s a rough diagram of the network we’ll be working with.
During learning, we want to provide input to the neural network, and then update the weights at each layer depending on the error computed by the loss function at the output. We’ll use reverse AD (or backpropagation) to find the gradients of the loss function with respect to each weight matrix. Note that all the layers can be updated by merely knowing the derivative of the last stage of computation, because as we saw in the last section, all previous stages’ derivatives can then be computed. This means that we’ll have to figure out what the derivative of our the softmax loss function is, and then we’re golden.
We can model the neural network as a forward pass of staged computations from the input to the softmax loss function:
Here’s what the forward pass (prior to the loss function) would look like in Python, computing the class scores for the input.
import numpy as np
Y1 = X.dot(W1) + b1 # first layer
A1 = np.maximum(0, Y1) # ReLU activation
Y2 = A1.dot(W2)+ b2 # second layer
scores = np.exp(Y2) / np.sum(np.exp(Y2), axis=1, keepdims=True) # softmax
How do we define the function in the output?
Well, the softmax function applied to a score vector is
The data loss function for a softmax classifier is
Where is the index of the correct label.
The softmax classifier loss for this network is defined as
Rounding out the code for the forward pass, here’s what the loss function looks like in Python:
import numpy as np
data_loss = np.log(scores[range(N), y])
reg_loss = 0.5 * reg * np.sum(W1 * W1) + 0.5 * reg * np.sum(W2 * W2)
loss = np.sum(data_loss) / N + reg_loss
During learning, we use gradient descent to optimize the network’s weight matrices and . We update the weights with their gradients on , and .
To find and , we do the reverse accumulation phase of backpropagation.
So our task is to find and .
Let’s start with .
We want to find . is just an unnormalized score vector. In the following equations, we will set an alias for clarity. Consider first the data loss, .
When ,
When ,
So this means:
In other words,
Where is just a binary indicator function that evaluates to 1 when the predicate is true.
Now we can code the backpropagation onto the softmax loss function:
# backprop onto loss function
dscores = scores
dscores[range(N),y] = 1
dscores /= N
Taking into account the gradient of the regularization term in ,
We’ll add the regularization gradient at the end of the backpropagation.
With the gradient of the loss function, we can easily calculate and
grads = {}
# backprop onto W2 and b2
grads['W2'] = a1.T.dot(dscores)
grads['b2'] = np.sum(dscores, axis = 0)
Now we have to compute .
To compute , we first have to backpropagate onto the ReLU activation function. In other words, we have to find :
Combined with the chain rule, we see that the ReLU unit lets the gradient pass through unchanged if its input was greater than 0, but kills it if its input was less than zero during the forward pass.
# backprop onto ReLU activation
dhidden = dscores.dot(W2.T)
dhidden[a1 <= 0] = 0
Now we can calculate and :
# backprop onto W1 and b2
grads['W1'] = X.T.dot(dhidden)
grads['b1'] = np.sum(dhidden, axis = 0)
Finally, remember to add in the backpropagation onto the regularization loss:
# don't forget regularization loss
grads['W2'] += reg * W2
grads['W1'] += reg * W1
Here’s the full code to compute the backpropagation on our network:
import numpy as np
## forward pass
Y1 = X.dot(W1) + b1 # first layer
A1 = np.maximum(0, Y1) # ReLU activation
Y2 = A1.dot(W2)+ b2 # second layer
scores = np.exp(Y2) / np.sum(np.exp(Y2), axis=1, keepdims=True) # softmax
## loss function
data_loss = np.log(scores[range(N), y])
reg_loss = 0.5 * reg * np.sum(W1 * W1) + 0.5 * reg * np.sum(W2 * W2)
loss = np.sum(data_loss) / N + reg_loss
grads = {}
# backprop onto loss function
dscores = scores
dscores[range(N),y] = 1
dscores /= N
# backprop onto W2 and b2
grads['W2'] = a1.T.dot(dscores)
grads['b2'] = np.sum(dscores, axis = 0)
# backprop onto ReLU activation
dhidden = dscores.dot(W2.T)
dhidden[a1 <= 0] = 0
# backprop onto W1 and b2
grads['W1'] = X.T.dot(dhidden)
grads['b1'] = np.sum(dhidden, axis = 0)
# don't forget regularization loss
grads['W2'] += reg * W2
grads['W1'] += reg * W1
We would use these gradients to then update and with gradient descent.