FYS-STK4155/doc/pub/week40/ipynb/week40.ipynb

Week 40: From Stochastic Gradient Descent to Neural networks

Morten Hjorth-Jensen, Department of Physics, University of Oslo and Department of Physics and Astronomy and National Superconducting Cyclotron Laboratory, Michigan State University

Date: Oct 6, 2020

Copyright 1999-2020, Morten Hjorth-Jensen. Released under CC Attribution-NonCommercial 4.0 license

Plan for week 40

• Thursday: Stochastic Gradient descent with examples and automatic differentiation and begin Neural Networks. Video of Lecture

• Friday: Neural Networks, setting up the basic steps, from the simple perceptron model to the multi-layer perceptron model. Video of Lecture

Reading suggestions for both days: Aurelien Geron's chapter 10 and Hastie et al chapter 11. For Stochastic Gradient Descent, we recommend chapter 4 of Geron's text.

Overview video for week 40

Overview Video, from Stochastic Gradient methods to Neural Networks

Stochastic Gradient Descent

Stochastic gradient descent (SGD) and variants thereof address some of the shortcomings of the Gradient descent method discussed above.

The underlying idea of SGD comes from the observation that the cost function, which we want to minimize, can almost always be written as a sum over n data points \{\mathbf{x}_i\}_{i=1}^n,

C(\mathbf{\beta}) = \sum_{i=1}^n c_i(\mathbf{x}_i,
\mathbf{\beta}).

Computation of gradients

This in turn means that the gradient can be computed as a sum over $i$-gradients

\nabla_\beta C(\mathbf{\beta}) = \sum_i^n \nabla_\beta c_i(\mathbf{x}_i,
\mathbf{\beta}).

Stochasticity/randomness is introduced by only taking the gradient on a subset of the data called minibatches. If there are n data points and the size of each minibatch is M, there will be n/M minibatches. We denote these minibatches by B_k where k=1,\cdots,n/M.

SGD example

As an example, suppose we have 10 data points (\mathbf{x}_1,\cdots, \mathbf{x}_{10}) and we choose to have M=5 minibathces, then each minibatch contains two data points. In particular we have $B_1 = (\mathbf{x}_1,\mathbf{x}_2), \cdots, B_5 = (\mathbf{x}9,\mathbf{x}{10})$. Note that if you choose M=1 you have only a single batch with all data points and on the other extreme, you may choose M=n resulting in a minibatch for each datapoint, i.e B_k = \mathbf{x}_k.

The idea is now to approximate the gradient by replacing the sum over all data points with a sum over the data points in one the minibatches picked at random in each gradient descent step

\nabla_{\beta}
C(\mathbf{\beta}) = \sum_{i=1}^n \nabla_\beta c_i(\mathbf{x}_i,
\mathbf{\beta}) \rightarrow \sum_{i \in B_k}^n \nabla_\beta
c_i(\mathbf{x}_i, \mathbf{\beta}).

The gradient step

Thus a gradient descent step now looks like

\beta_{j+1} = \beta_j - \gamma_j \sum_{i \in B_k}^n \nabla_\beta c_i(\mathbf{x}_i,
\mathbf{\beta})

where k is picked at random with equal probability from [1,n/M]. An iteration over the number of minibathces (n/M) is commonly referred to as an epoch. Thus it is typical to choose a number of epochs and for each epoch iterate over the number of minibatches, as exemplified in the code below.

Simple example code

In [1]:

import numpy as np 

n = 100 #100 datapoints 
M = 5   #size of each minibatch
m = int(n/M) #number of minibatches
n_epochs = 10 #number of epochs

j = 0
for epoch in range(1,n_epochs+1):
    for i in range(m):
        k = np.random.randint(m) #Pick the k-th minibatch at random
        #Compute the gradient using the data in minibatch Bk
        #Compute new suggestion for 
        j += 1

Taking the gradient only on a subset of the data has two important benefits. First, it introduces randomness which decreases the chance that our opmization scheme gets stuck in a local minima. Second, if the size of the minibatches are small relative to the number of datapoints (M < n), the computation of the gradient is much cheaper since we sum over the datapoints in the k-th minibatch and not all n datapoints.

When do we stop?

A natural question is when do we stop the search for a new minimum? One possibility is to compute the full gradient after a given number of epochs and check if the norm of the gradient is smaller than some threshold and stop if true. However, the condition that the gradient is zero is valid also for local minima, so this would only tell us that we are close to a local/global minimum. However, we could also evaluate the cost function at this point, store the result and continue the search. If the test kicks in at a later stage we can compare the values of the cost function and keep the \beta that gave the lowest value.

Slightly different approach

Another approach is to let the step length \gamma_j depend on the number of epochs in such a way that it becomes very small after a reasonable time such that we do not move at all.

As an example, let e = 0,1,2,3,\cdots denote the current epoch and let t_0, t_1 > 0 be two fixed numbers. Furthermore, let t = e \cdot m + i where m is the number of minibatches and i=0,\cdots,m-1. Then the function \gamma_j(t; t_0, t_1) = \frac{t_0}{t+t_1} goes to zero as the number of epochs gets large. I.e. we start with a step length \gamma_j (0; t_0, t_1) = t_0/t_1 which decays in time t.

In this way we can fix the number of epochs, compute \beta and evaluate the cost function at the end. Repeating the computation will give a different result since the scheme is random by design. Then we pick the final \beta that gives the lowest value of the cost function.

In [2]:

import numpy as np 

def step_length(t,t0,t1):
    return t0/(t+t1)

n = 100 #100 datapoints 
M = 5   #size of each minibatch
m = int(n/M) #number of minibatches
n_epochs = 500 #number of epochs
t0 = 1.0
t1 = 10

gamma_j = t0/t1
j = 0
for epoch in range(1,n_epochs+1):
    for i in range(m):
        k = np.random.randint(m) #Pick the k-th minibatch at random
        #Compute the gradient using the data in minibatch Bk
        #Compute new suggestion for beta
        t = epoch*m+i
        gamma_j = step_length(t,t0,t1)
        j += 1

print("gamma_j after %d epochs: %g" % (n_epochs,gamma_j))

Program for stochastic gradient

In [3]:

%matplotlib inline

# Importing various packages
from math import exp, sqrt
from random import random, seed
import numpy as np
import matplotlib.pyplot as plt
from sklearn.linear_model import SGDRegressor

m = 100
x = 2*np.random.rand(m,1)
y = 4+3*x+np.random.randn(m,1)

X = np.c_[np.ones((m,1)), x]
theta_linreg = np.linalg.inv(X.T @ X) @ (X.T @ y)
print("Own inversion")
print(theta_linreg)
sgdreg = SGDRegressor(max_iter = 50, penalty=None, eta0=0.1)
sgdreg.fit(x,y.ravel())
print("sgdreg from scikit")
print(sgdreg.intercept_, sgdreg.coef_)


theta = np.random.randn(2,1)
eta = 0.1
Niterations = 1000


for iter in range(Niterations):
    gradients = 2.0/m*X.T @ ((X @ theta)-y)
    theta -= eta*gradients
print("theta from own gd")
print(theta)

xnew = np.array([[0],[2]])
Xnew = np.c_[np.ones((2,1)), xnew]
ypredict = Xnew.dot(theta)
ypredict2 = Xnew.dot(theta_linreg)


n_epochs = 50
t0, t1 = 5, 50
def learning_schedule(t):
    return t0/(t+t1)

theta = np.random.randn(2,1)

for epoch in range(n_epochs):
    for i in range(m):
        random_index = np.random.randint(m)
        xi = X[random_index:random_index+1]
        yi = y[random_index:random_index+1]
        gradients = 2 * xi.T @ ((xi @ theta)-yi)
        eta = learning_schedule(epoch*m+i)
        theta = theta - eta*gradients
print("theta from own sdg")
print(theta)

plt.plot(xnew, ypredict, "r-")
plt.plot(xnew, ypredict2, "b-")
plt.plot(x, y ,'ro')
plt.axis([0,2.0,0, 15.0])
plt.xlabel(r'$x$')
plt.ylabel(r'$y$')
plt.title(r'Random numbers ')
plt.show()

Challenge: try to write a similar code for a Logistic Regression case.

Momentum based GD

The stochastic gradient descent (SGD) is almost always used with a momentum or inertia term that serves as a memory of the direction we are moving in parameter space. This is typically implemented as follows

\mathbf{v}_{t}=\gamma \mathbf{v}_{t-1}+\eta_{t}\nabla_\theta E(\boldsymbol{\theta}_t) \nonumber

\begin{equation} 
\boldsymbol{\theta}_{t+1}= \boldsymbol{\theta}_t -\mathbf{v}_{t},
\label{_auto1} \tag{1}
\end{equation}

where we have introduced a momentum parameter \gamma, with 0\le\gamma\le 1, and for brevity we dropped the explicit notation to indicate the gradient is to be taken over a different mini-batch at each step. We call this algorithm gradient descent with momentum (GDM). From these equations, it is clear that \mathbf{v}_t is a running average of recently encountered gradients and (1-\gamma)^{-1} sets the characteristic time scale for the memory used in the averaging procedure. Consistent with this, when \gamma=0, this just reduces down to ordinary SGD as discussed earlier. An equivalent way of writing the updates is

\Delta \boldsymbol{\theta}_{t+1} = \gamma \Delta \boldsymbol{\theta}_t -\ \eta_{t}\nabla_\theta E(\boldsymbol{\theta}_t),

where we have defined \Delta \boldsymbol{\theta}_{t}= \boldsymbol{\theta}_t-\boldsymbol{\theta}_{t-1}.

More on momentum based approaches

Let us try to get more intuition from these equations. It is helpful to consider a simple physical analogy with a particle of mass m moving in a viscous medium with drag coefficient \mu and potential E(\mathbf{w}). If we denote the particle's position by \mathbf{w}, then its motion is described by

m {d^2 \mathbf{w} \over dt^2} + \mu {d \mathbf{w} \over dt }= -\nabla_w E(\mathbf{w}).

We can discretize this equation in the usual way to get

m { \mathbf{w}_{t+\Delta t}-2 \mathbf{w}_{t} +\mathbf{w}_{t-\Delta t} \over (\Delta t)^2}+\mu {\mathbf{w}_{t+\Delta t}- \mathbf{w}_{t} \over \Delta t} = -\nabla_w E(\mathbf{w}).

Rearranging this equation, we can rewrite this as

\Delta \mathbf{w}_{t +\Delta t}= - { (\Delta t)^2 \over m +\mu \Delta t} \nabla_w E(\mathbf{w})+ {m \over m +\mu \Delta t} \Delta \mathbf{w}_t.

Momentum parameter

Notice that this equation is identical to previous one if we identify the position of the particle, \mathbf{w}, with the parameters \boldsymbol{\theta}. This allows us to identify the momentum parameter and learning rate with the mass of the particle and the viscous drag as:

\gamma= {m \over m +\mu \Delta t }, \qquad \eta = {(\Delta t)^2 \over m +\mu \Delta t}.

Thus, as the name suggests, the momentum parameter is proportional to the mass of the particle and effectively provides inertia. Furthermore, in the large viscosity/small learning rate limit, our memory time scales as (1-\gamma)^{-1} \approx m/(\mu \Delta t).

Why is momentum useful? SGD momentum helps the gradient descent algorithm gain speed in directions with persistent but small gradients even in the presence of stochasticity, while suppressing oscillations in high-curvature directions. This becomes especially important in situations where the landscape is shallow and flat in some directions and narrow and steep in others. It has been argued that first-order methods (with appropriate initial conditions) can perform comparable to more expensive second order methods, especially in the context of complex deep learning models.

These beneficial properties of momentum can sometimes become even more pronounced by using a slight modification of the classical momentum algorithm called Nesterov Accelerated Gradient (NAG).

In the NAG algorithm, rather than calculating the gradient at the current parameters, \nabla_\theta E(\boldsymbol{\theta}_t), one calculates the gradient at the expected value of the parameters given our current momentum, $\nabla_\theta E(\boldsymbol{\theta}t +\gamma \mathbf{v}{t-1})$. This yields the NAG update rule

\mathbf{v}_{t}=\gamma \mathbf{v}_{t-1}+\eta_{t}\nabla_\theta E(\boldsymbol{\theta}_t +\gamma \mathbf{v}_{t-1}) \nonumber

\begin{equation} 
\boldsymbol{\theta}_{t+1}= \boldsymbol{\theta}_t -\mathbf{v}_{t}.
\label{_auto2} \tag{2}
\end{equation}

One of the major advantages of NAG is that it allows for the use of a larger learning rate than GDM for the same choice of \gamma.

Second moment of the gradient

In stochastic gradient descent, with and without momentum, we still have to specify a schedule for tuning the learning rates \eta_t as a function of time. As discussed in the context of Newton's method, this presents a number of dilemmas. The learning rate is limited by the steepest direction which can change depending on the current position in the landscape. To circumvent this problem, ideally our algorithm would keep track of curvature and take large steps in shallow, flat directions and small steps in steep, narrow directions. Second-order methods accomplish this by calculating or approximating the Hessian and normalizing the learning rate by the curvature. However, this is very computationally expensive for extremely large models. Ideally, we would like to be able to adaptively change the step size to match the landscape without paying the steep computational price of calculating or approximating Hessians.

Recently, a number of methods have been introduced that accomplish this by tracking not only the gradient, but also the second moment of the gradient. These methods include AdaGrad, AdaDelta, RMS-Prop, and ADAM.

RMS prop

In RMS prop, in addition to keeping a running average of the first moment of the gradient, we also keep track of the second moment denoted by \mathbf{s}_t=\mathbb{E}[\mathbf{g}_t^2]. The update rule for RMS prop is given by

\begin{equation}
\mathbf{g}_t = \nabla_\theta E(\boldsymbol{\theta}) 
\label{_auto3} \tag{3}
\end{equation}

\mathbf{s}_t =\beta \mathbf{s}_{t-1} +(1-\beta)\mathbf{g}_t^2 \nonumber

\boldsymbol{\theta}_{t+1}=\boldsymbol{\theta}_t - \eta_t { \mathbf{g}_t \over \sqrt{\mathbf{s}_t +\epsilon}}, \nonumber

where \beta controls the averaging time of the second moment and is typically taken to be about \beta=0.9, \eta_t is a learning rate typically chosen to be 10^{-3}, and \epsilon\sim 10^{-8} is a small regularization constant to prevent divergences. Multiplication and division by vectors is understood as an element-wise operation. It is clear from this formula that the learning rate is reduced in directions where the norm of the gradient is consistently large. This greatly speeds up the convergence by allowing us to use a larger learning rate for flat directions.

ADAM optimizer

A related algorithm is the ADAM optimizer. In ADAM, we keep a running average of both the first and second moment of the gradient and use this information to adaptively change the learning rate for different parameters. In addition to keeping a running average of the first and second moments of the gradient (i.e. \mathbf{m}_t=\mathbb{E}[\mathbf{g}_t] and \mathbf{s}_t=\mathbb{E}[\mathbf{g}^2_t], respectively), ADAM performs an additional bias correction to account for the fact that we are estimating the first two moments of the gradient using a running average (denoted by the hats in the update rule below). The update rule for ADAM is given by (where multiplication and division are once again understood to be element-wise operations below)

\begin{equation}
\mathbf{g}_t = \nabla_\theta E(\boldsymbol{\theta}) 
\label{_auto4} \tag{4}
\end{equation}

\mathbf{m}_t = \beta_1 \mathbf{m}_{t-1} + (1-\beta_1) \mathbf{g}_t \nonumber

\mathbf{s}_t =\beta_2 \mathbf{s}_{t-1} +(1-\beta_2)\mathbf{g}_t^2 \nonumber

\boldsymbol{\mathbf{m}}_t={\mathbf{m}_t \over 1-\beta_1^t} \nonumber

\boldsymbol{\mathbf{s}}_t ={\mathbf{s}_t \over1-\beta_2^t} \nonumber

\boldsymbol{\theta}_{t+1}=\boldsymbol{\theta}_t - \eta_t { \boldsymbol{\mathbf{m}}_t \over \sqrt{\boldsymbol{\mathbf{s}}_t} +\epsilon}, \nonumber

\begin{equation} 
\label{_auto5} \tag{5}
\end{equation}

where \beta_1 and \beta_2 set the memory lifetime of the first and second moment and are typically taken to be 0.9 and 0.99 respectively, and \eta and \epsilon are identical to RMSprop.

Like in RMSprop, the effective step size of a parameter depends on the magnitude of its gradient squared. To understand this better, let us rewrite this expression in terms of the variance $\boldsymbol{\sigma}_t^2 = \boldsymbol{\mathbf{s}}_t - (\boldsymbol{\mathbf{m}}_t)^2$. Consider a single parameter \theta_t. The update rule for this parameter is given by

\Delta \theta_{t+1}= -\eta_t { \boldsymbol{m}_t \over \sqrt{\sigma_t^2 +  m_t^2 }+\epsilon}.

Practical tips

• Randomize the data when making mini-batches. It is always important to randomly shuffle the data when forming mini-batches. Otherwise, the gradient descent method can fit spurious correlations resulting from the order in which data is presented.

• Transform your inputs. Learning becomes difficult when our landscape has a mixture of steep and flat directions. One simple trick for minimizing these situations is to standardize the data by subtracting the mean and normalizing the variance of input variables. Whenever possible, also decorrelate the inputs. To understand why this is helpful, consider the case of linear regression. It is easy to show that for the squared error cost function, the Hessian of the cost function is just the correlation matrix between the inputs. Thus, by standardizing the inputs, we are ensuring that the landscape looks homogeneous in all directions in parameter space. Since most deep networks can be viewed as linear transformations followed by a non-linearity at each layer, we expect this intuition to hold beyond the linear case.

• Monitor the out-of-sample performance. Always monitor the performance of your model on a validation set (a small portion of the training data that is held out of the training process to serve as a proxy for the test set. If the validation error starts increasing, then the model is beginning to overfit. Terminate the learning process. This early stopping significantly improves performance in many settings.

• Adaptive optimization methods don't always have good generalization. Recent studies have shown that adaptive methods such as ADAM, RMSPorp, and AdaGrad tend to have poor generalization compared to SGD or SGD with momentum, particularly in the high-dimensional limit (i.e. the number of parameters exceeds the number of data points). Although it is not clear at this stage why these methods perform so well in training deep neural networks, simpler procedures like properly-tuned SGD may work as well or better in these applications.

Geron's text, see chapter 11, has several interesting discussions.

Automatic differentiation

Automatic differentiation (AD), also called algorithmic differentiation or computational differentiation,is a set of techniques to numerically evaluate the derivative of a function specified by a computer program. AD exploits the fact that every computer program, no matter how complicated, executes a sequence of elementary arithmetic operations (addition, subtraction, multiplication, division, etc.) and elementary functions (exp, log, sin, cos, etc.). By applying the chain rule repeatedly to these operations, derivatives of arbitrary order can be computed automatically, accurately to working precision, and using at most a small constant factor more arithmetic operations than the original program.

Automatic differentiation is neither:

• Symbolic differentiation, nor

• Numerical differentiation (the method of finite differences).

Symbolic differentiation can lead to inefficient code and faces the difficulty of converting a computer program into a single expression, while numerical differentiation can introduce round-off errors in the discretization process and cancellation

Python has tools for so-called automatic differentiation. Consider the following example

f(x) = \sin\left(2\pi x + x^2\right)

which has the following derivative

f'(x) = \cos\left(2\pi x + x^2\right)\left(2\pi + 2x\right)

Using autograd we have

In [1]:

import autograd.numpy as np

# To do elementwise differentiation:
from autograd import elementwise_grad as egrad 

# To plot:
import matplotlib.pyplot as plt 


def f(x):
    return np.sin(2*np.pi*x + x**2)

def f_grad_analytic(x):
    return np.cos(2*np.pi*x + x**2)*(2*np.pi + 2*x)

# Do the comparison:
x = np.linspace(0,1,1000)

f_grad = egrad(f)

computed = f_grad(x)
analytic = f_grad_analytic(x)

plt.title('Derivative computed from Autograd compared with the analytical derivative')
plt.plot(x,computed,label='autograd')
plt.plot(x,analytic,label='analytic')

plt.xlabel('x')
plt.ylabel('y')
plt.legend()

plt.show()

print("The max absolute difference is: %g"%(np.max(np.abs(computed - analytic))))

The max absolute difference is: 1.77636e-15

Using autograd

Here we experiment with what kind of functions Autograd is capable of finding the gradient of. The following Python functions are just meant to illustrate what Autograd can do, but please feel free to experiment with other, possibly more complicated, functions as well.

In [2]:

import autograd.numpy as np
from autograd import grad

def f1(x):
    return x**3 + 1

f1_grad = grad(f1)

# Remember to send in float as argument to the computed gradient from Autograd!
a = 1.0

# See the evaluated gradient at a using autograd:
print("The gradient of f1 evaluated at a = %g using autograd is: %g"%(a,f1_grad(a)))

# Compare with the analytical derivative, that is f1'(x) = 3*x**2 
grad_analytical = 3*a**2
print("The gradient of f1 evaluated at a = %g by finding the analytic expression is: %g"%(a,grad_analytical))

The gradient of f1 evaluated at a = 1 using autograd is: 3
The gradient of f1 evaluated at a = 1 by finding the analytic expression is: 3

Autograd with more complicated functions

To differentiate with respect to two (or more) arguments of a Python function, Autograd need to know at which variable the function if being differentiated with respect to.

In [3]:

import autograd.numpy as np
from autograd import grad
def f2(x1,x2):
    return 3*x1**3 + x2*(x1 - 5) + 1

# By sending the argument 0, Autograd will compute the derivative w.r.t the first variable, in this case x1
f2_grad_x1 = grad(f2,0)

# ... and differentiate w.r.t x2 by sending 1 as an additional arugment to grad
f2_grad_x2 = grad(f2,1)

x1 = 1.0
x2 = 3.0 

print("Evaluating at x1 = %g, x2 = %g"%(x1,x2))
print("-"*30)

# Compare with the analytical derivatives:

# Derivative of f2 w.r.t x1 is: 9*x1**2 + x2:
f2_grad_x1_analytical = 9*x1**2 + x2

# Derivative of f2 w.r.t x2 is: x1 - 5:
f2_grad_x2_analytical = x1 - 5

# See the evaluated derivations:
print("The derivative of f2 w.r.t x1: %g"%( f2_grad_x1(x1,x2) ))
print("The analytical derivative of f2 w.r.t x1: %g"%( f2_grad_x1(x1,x2) ))

print()

print("The derivative of f2 w.r.t x2: %g"%( f2_grad_x2(x1,x2) ))
print("The analytical derivative of f2 w.r.t x2: %g"%( f2_grad_x2(x1,x2) ))

Evaluating at x1 = 1, x2 = 3
------------------------------
The derivative of f2 w.r.t x1: 12
The analytical derivative of f2 w.r.t x1: 12

The derivative of f2 w.r.t x2: -4
The analytical derivative of f2 w.r.t x2: -4

Note that the grad function will not produce the true gradient of the function. The true gradient of a function with two or more variables will produce a vector, where each element is the function differentiated w.r.t a variable.

More complicated functions using the elements of their arguments directly

In [4]:

import autograd.numpy as np
from autograd import grad
def f3(x): # Assumes x is an array of length 5 or higher
    return 2*x[0] + 3*x[1] + 5*x[2] + 7*x[3] + 11*x[4]**2

f3_grad = grad(f3)

x = np.linspace(0,4,5)

# Print the computed gradient:
print("The computed gradient of f3 is: ", f3_grad(x))

# The analytical gradient is: (2, 3, 5, 7, 22*x[4])
f3_grad_analytical = np.array([2, 3, 5, 7, 22*x[4]])

# Print the analytical gradient:
print("The analytical gradient of f3 is: ", f3_grad_analytical)

The computed gradient of f3 is:  [ 2.  3.  5.  7. 88.]
The analytical gradient of f3 is:  [ 2.  3.  5.  7. 88.]

Note that in this case, when sending an array as input argument, the output from Autograd is another array. This is the true gradient of the function, as opposed to the function in the previous example. By using arrays to represent the variables, the output from Autograd might be easier to work with, as the output is closer to what one could expect form a gradient-evaluting function.

Functions using mathematical functions from Numpy

In [5]:

import autograd.numpy as np
from autograd import grad
def f4(x):
    return np.sqrt(1+x**2) + np.exp(x) + np.sin(2*np.pi*x)

f4_grad = grad(f4)

x = 2.7

# Print the computed derivative:
print("The computed derivative of f4 at x = %g is: %g"%(x,f4_grad(x)))

# The analytical derivative is: x/sqrt(1 + x**2) + exp(x) + cos(2*pi*x)*2*pi
f4_grad_analytical = x/np.sqrt(1 + x**2) + np.exp(x) + np.cos(2*np.pi*x)*2*np.pi

# Print the analytical gradient:
print("The analytical gradient of f4 at x = %g is: %g"%(x,f4_grad_analytical))

The computed derivative of f4 at x = 2.7 is: 13.8759
The analytical gradient of f4 at x = 2.7 is: 13.8759

More autograd

In [6]:

import autograd.numpy as np
from autograd import grad
def f5(x):
    if x >= 0:
        return x**2
    else:
        return -3*x + 1

f5_grad = grad(f5)

x = 2.7

# Print the computed derivative:
print("The computed derivative of f5 at x = %g is: %g"%(x,f5_grad(x)))

The computed derivative of f5 at x = 2.7 is: 5.4

And with loops

9

< < < ! ! C O D E _ B L O C K

p y c o d

In [7]:

import autograd.numpy as np
from autograd import grad
# Both of the functions are implementation of the sum: sum(x**i) for i = 0, ..., 9
# The analytical derivative is: sum(i*x**(i-1)) 
f6_grad_analytical = 0
for i in range(10):
    f6_grad_analytical += i*x**(i-1)

print("The analytical derivative of f6 at x = %g is: %g"%(x,f6_grad_analytical))

The analytical derivative of f6 at x = 2.7 is: 37732.5

Using recursion

In [8]:

import autograd.numpy as np
from autograd import grad

def f7(n): # Assume that n is an integer
    if n == 1 or n == 0:
        return 1
    else:
        return n*f7(n-1)

f7_grad = grad(f7)

n = 2.0

print("The computed derivative of f7 at n = %d is: %g"%(n,f7_grad(n)))

# The function f7 is an implementation of the factorial of n.
# By using the product rule, one can find that the derivative is:

f7_grad_analytical = 0
for i in range(int(n)-1):
    tmp = 1
    for k in range(int(n)-1):
        if k != i:
            tmp *= (n - k)
    f7_grad_analytical += tmp

print("The analytical derivative of f7 at n = %d is: %g"%(n,f7_grad_analytical))

The computed derivative of f7 at n = 2 is: 1
The analytical derivative of f7 at n = 2 is: 1

Note that if n is equal to zero or one, Autograd will give an error message. This message appears when the output is independent on input.

Unsupported functions

Autograd supports many features. However, there are some functions that is not supported (yet) by Autograd.

Assigning a value to the variable being differentiated with respect to

In [9]:

import autograd.numpy as np
from autograd import grad
def f8(x): # Assume x is an array
    x[2] = 3
    return x*2

f8_grad = grad(f8)

x = 8.4

print("The derivative of f8 is:",f8_grad(x))

---------------------------------------------------------------------------
TypeError                                 Traceback (most recent call last)
<ipython-input-9-cabc613b8702> in <module>
      9 x = 8.4
     10 
---> 11 print("The derivative of f8 is:",f8_grad(x))

~/anaconda3/lib/python3.6/site-packages/autograd/wrap_util.py in nary_f(*args, **kwargs)
     18             else:
     19                 x = tuple(args[i] for i in argnum)
---> 20             return unary_operator(unary_f, x, *nary_op_args, **nary_op_kwargs)
     21         return nary_f
     22     return nary_operator

~/anaconda3/lib/python3.6/site-packages/autograd/differential_operators.py in grad(fun, x)
     23     arguments as `fun`, but returns the gradient instead. The function `fun`
     24     should be scalar-valued. The gradient has the same type as the argument."""
---> 25     vjp, ans = _make_vjp(fun, x)
     26     if not vspace(ans).size == 1:
     27         raise TypeError("Grad only applies to real scalar-output functions. "

~/anaconda3/lib/python3.6/site-packages/autograd/core.py in make_vjp(fun, x)
      8 def make_vjp(fun, x):
      9     start_node = VJPNode.new_root()
---> 10     end_value, end_node =  trace(start_node, fun, x)
     11     if end_node is None:
     12         def vjp(g): return vspace(x).zeros()

~/anaconda3/lib/python3.6/site-packages/autograd/tracer.py in trace(start_node, fun, x)
      8     with trace_stack.new_trace() as t:
      9         start_box = new_box(x, t, start_node)
---> 10         end_box = fun(start_box)
     11         if isbox(end_box) and end_box._trace == start_box._trace:
     12             return end_box._value, end_box._node

~/anaconda3/lib/python3.6/site-packages/autograd/wrap_util.py in unary_f(x)
     13                 else:
     14                     subargs = subvals(args, zip(argnum, x))
---> 15                 return fun(*subargs, **kwargs)
     16             if isinstance(argnum, int):
     17                 x = args[argnum]

<ipython-input-9-cabc613b8702> in f8(x)
      2 from autograd import grad
      3 def f8(x): # Assume x is an array
----> 4     x[2] = 3
      5     return x*2
      6 

TypeError: 'ArrayBox' object does not support item assignment

Here, Autograd tells us that an 'ArrayBox' does not support item assignment. The item assignment is done when the program tries to assign x[2] to the value 3. However, Autograd has implemented the computation of the derivative such that this assignment is not possible.

The syntax a.dot(b) when finding the dot product

In [10]:

import autograd.numpy as np
from autograd import grad
def f9(a): # Assume a is an array with 2 elements
    b = np.array([1.0,2.0])
    return a.dot(b)

f9_grad = grad(f9)

x = np.array([1.0,0.0])

print("The derivative of f9 is:",f9_grad(x))

---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
<ipython-input-10-1ec254875e1a> in <module>
      9 x = np.array([1.0,0.0])
     10 
---> 11 print("The derivative of f9 is:",f9_grad(x))

~/anaconda3/lib/python3.6/site-packages/autograd/wrap_util.py in nary_f(*args, **kwargs)
     18             else:
     19                 x = tuple(args[i] for i in argnum)
---> 20             return unary_operator(unary_f, x, *nary_op_args, **nary_op_kwargs)
     21         return nary_f
     22     return nary_operator

~/anaconda3/lib/python3.6/site-packages/autograd/differential_operators.py in grad(fun, x)
     23     arguments as `fun`, but returns the gradient instead. The function `fun`
     24     should be scalar-valued. The gradient has the same type as the argument."""
---> 25     vjp, ans = _make_vjp(fun, x)
     26     if not vspace(ans).size == 1:
     27         raise TypeError("Grad only applies to real scalar-output functions. "

~/anaconda3/lib/python3.6/site-packages/autograd/core.py in make_vjp(fun, x)
      8 def make_vjp(fun, x):
      9     start_node = VJPNode.new_root()
---> 10     end_value, end_node =  trace(start_node, fun, x)
     11     if end_node is None:
     12         def vjp(g): return vspace(x).zeros()

~/anaconda3/lib/python3.6/site-packages/autograd/tracer.py in trace(start_node, fun, x)
      8     with trace_stack.new_trace() as t:
      9         start_box = new_box(x, t, start_node)
---> 10         end_box = fun(start_box)
     11         if isbox(end_box) and end_box._trace == start_box._trace:
     12             return end_box._value, end_box._node

~/anaconda3/lib/python3.6/site-packages/autograd/wrap_util.py in unary_f(x)
     13                 else:
     14                     subargs = subvals(args, zip(argnum, x))
---> 15                 return fun(*subargs, **kwargs)
     16             if isinstance(argnum, int):
     17                 x = args[argnum]

<ipython-input-10-1ec254875e1a> in f9(a)
      3 def f9(a): # Assume a is an array with 2 elements
      4     b = np.array([1.0,2.0])
----> 5     return a.dot(b)
      6 
      7 f9_grad = grad(f9)

AttributeError: 'ArrayBox' object has no attribute 'dot'

Here we are told that the 'dot' function does not belong to Autograd's version of a Numpy array. To overcome this, an alternative syntax which also computed the dot product can be used:

In [11]:

import autograd.numpy as np
from autograd import grad
def f9_alternative(x): # Assume a is an array with 2 elements
    b = np.array([1.0,2.0])
    return np.dot(x,b) # The same as x_1*b_1 + x_2*b_2

f9_alternative_grad = grad(f9_alternative)

x = np.array([3.0,0.0])

print("The gradient of f9 is:",f9_alternative_grad(x))

# The analytical gradient of the dot product of vectors x and b with two elements (x_1,x_2) and (b_1, b_2) respectively
# w.r.t x is (b_1, b_2).

The gradient of f9 is: [1. 2.]

Recommended to avoid

The documentation recommends to avoid inplace operations such as

In [15]:

a += b
a -= b
a*= b
a /=b

Neural networks

Artificial neural networks are computational systems that can learn to perform tasks by considering examples, generally without being programmed with any task-specific rules. It is supposed to mimic a biological system, wherein neurons interact by sending signals in the form of mathematical functions between layers. All layers can contain an arbitrary number of neurons, and each connection is represented by a weight variable.

Artificial neurons

The field of artificial neural networks has a long history of development, and is closely connected with the advancement of computer science and computers in general. A model of artificial neurons was first developed by McCulloch and Pitts in 1943 to study signal processing in the brain and has later been refined by others. The general idea is to mimic neural networks in the human brain, which is composed of billions of neurons that communicate with each other by sending electrical signals. Each neuron accumulates its incoming signals, which must exceed an activation threshold to yield an output. If the threshold is not overcome, the neuron remains inactive, i.e. has zero output.

This behaviour has inspired a simple mathematical model for an artificial neuron.

\begin{equation}
 y = f\left(\sum_{i=1}^n w_ix_i\right) = f(u)
\label{artificialNeuron} \tag{6}
\end{equation}

Here, the output y of the neuron is the value of its activation function, which have as input a weighted sum of signals x_i, \dots ,x_n received by n other neurons.

Conceptually, it is helpful to divide neural networks into four categories:

1. general purpose neural networks for supervised learning,

2. neural networks designed specifically for image processing, the most prominent example of this class being Convolutional Neural Networks (CNNs),

3. neural networks for sequential data such as Recurrent Neural Networks (RNNs), and

4. neural networks for unsupervised learning such as Deep Boltzmann Machines.

In natural science, DNNs and CNNs have already found numerous applications. In statistical physics, they have been applied to detect phase transitions in 2D Ising and Potts models, lattice gauge theories, and different phases of polymers, or solving the Navier-Stokes equation in weather forecasting. Deep learning has also found interesting applications in quantum physics. Various quantum phase transitions can be detected and studied using DNNs and CNNs, topological phases, and even non-equilibrium many-body localization. Representing quantum states as DNNs quantum state tomography are among some of the impressive achievements to reveal the potential of DNNs to facilitate the study of quantum systems.

In quantum information theory, it has been shown that one can perform gate decompositions with the help of neural.

The applications are not limited to the natural sciences. There is a plethora of applications in essentially all disciplines, from the humanities to life science and medicine.

Neural network types

An artificial neural network (ANN), is a computational model that consists of layers of connected neurons, or nodes or units. We will refer to these interchangeably as units or nodes, and sometimes as neurons.

It is supposed to mimic a biological nervous system by letting each neuron interact with other neurons by sending signals in the form of mathematical functions between layers. A wide variety of different ANNs have been developed, but most of them consist of an input layer, an output layer and eventual layers in-between, called hidden layers. All layers can contain an arbitrary number of nodes, and each connection between two nodes is associated with a weight variable.

Neural networks (also called neural nets) are neural-inspired nonlinear models for supervised learning. As we will see, neural nets can be viewed as natural, more powerful extensions of supervised learning methods such as linear and logistic regression and soft-max methods we discussed earlier.

Feed-forward neural networks

The feed-forward neural network (FFNN) was the first and simplest type of ANNs that were devised. In this network, the information moves in only one direction: forward through the layers.

Nodes are represented by circles, while the arrows display the connections between the nodes, including the direction of information flow. Additionally, each arrow corresponds to a weight variable (figure to come). We observe that each node in a layer is connected to all nodes in the subsequent layer, making this a so-called fully-connected FFNN.

Convolutional Neural Network

A different variant of FFNNs are convolutional neural networks (CNNs), which have a connectivity pattern inspired by the animal visual cortex. Individual neurons in the visual cortex only respond to stimuli from small sub-regions of the visual field, called a receptive field. This makes the neurons well-suited to exploit the strong spatially local correlation present in natural images. The response of each neuron can be approximated mathematically as a convolution operation. (figure to come)

Convolutional neural networks emulate the behaviour of neurons in the visual cortex by enforcing a local connectivity pattern between nodes of adjacent layers: Each node in a convolutional layer is connected only to a subset of the nodes in the previous layer, in contrast to the fully-connected FFNN. Often, CNNs consist of several convolutional layers that learn local features of the input, with a fully-connected layer at the end, which gathers all the local data and produces the outputs. They have wide applications in image and video recognition.

Recurrent neural networks

So far we have only mentioned ANNs where information flows in one direction: forward. Recurrent neural networks on the other hand, have connections between nodes that form directed cycles. This creates a form of internal memory which are able to capture information on what has been calculated before; the output is dependent on the previous computations. Recurrent NNs make use of sequential information by performing the same task for every element in a sequence, where each element depends on previous elements. An example of such information is sentences, making recurrent NNs especially well-suited for handwriting and speech recognition.

Other types of networks

There are many other kinds of ANNs that have been developed. One type that is specifically designed for interpolation in multidimensional space is the radial basis function (RBF) network. RBFs are typically made up of three layers: an input layer, a hidden layer with non-linear radial symmetric activation functions and a linear output layer (''linear'' here means that each node in the output layer has a linear activation function). The layers are normally fully-connected and there are no cycles, thus RBFs can be viewed as a type of fully-connected FFNN. They are however usually treated as a separate type of NN due the unusual activation functions.

Multilayer perceptrons

One uses often so-called fully-connected feed-forward neural networks with three or more layers (an input layer, one or more hidden layers and an output layer) consisting of neurons that have non-linear activation functions.

Such networks are often called multilayer perceptrons (MLPs).

Why multilayer perceptrons?

According to the Universal approximation theorem, a feed-forward neural network with just a single hidden layer containing a finite number of neurons can approximate a continuous multidimensional function to arbitrary accuracy, assuming the activation function for the hidden layer is a non-constant, bounded and monotonically-increasing continuous function.

Note that the requirements on the activation function only applies to the hidden layer, the output nodes are always assumed to be linear, so as to not restrict the range of output values.

Mathematical model

The output y is produced via the activation function f

y = f\left(\sum_{i=1}^n w_ix_i + b_i\right) = f(z),

This function receives x_i as inputs. Here the activation z=(\sum_{i=1}^n w_ix_i+b_i). In an FFNN of such neurons, the inputs x_i are the outputs of the neurons in the preceding layer. Furthermore, an MLP is fully-connected, which means that each neuron receives a weighted sum of the outputs of all neurons in the previous layer.

Mathematical model

First, for each node i in the first hidden layer, we calculate a weighted sum z_i^1 of the input coordinates x_j,

\begin{equation} z_i^1 = \sum_{j=1}^{M} w_{ij}^1 x_j + b_i^1
\label{_auto6} \tag{7}
\end{equation}

Here b_i is the so-called bias which is normally needed in case of zero activation weights or inputs. How to fix the biases and the weights will be discussed below. The value of z_i^1 is the argument to the activation function f_i of each node i, The variable M stands for all possible inputs to a given node i in the first layer. We define the output y_i^1 of all neurons in layer 1 as

\begin{equation}
 y_i^1 = f(z_i^1) = f\left(\sum_{j=1}^M w_{ij}^1 x_j  + b_i^1\right)
\label{outputLayer1} \tag{8}
\end{equation}

where we assume that all nodes in the same layer have identical activation functions, hence the notation f. In general, we could assume in the more general case that different layers have different activation functions. In this case we would identify these functions with a superscript l for the $l$-th layer,

\begin{equation}
 y_i^l = f^l(u_i^l) = f^l\left(\sum_{j=1}^{N_{l-1}} w_{ij}^l y_j^{l-1} + b_i^l\right)
\label{generalLayer} \tag{9}
\end{equation}

where N_l is the number of nodes in layer l. When the output of all the nodes in the first hidden layer are computed, the values of the subsequent layer can be calculated and so forth until the output is obtained.

Mathematical model

The output of neuron i in layer 2 is thus,

\begin{equation}
 y_i^2 = f^2\left(\sum_{j=1}^N w_{ij}^2 y_j^1 + b_i^2\right) 
\label{_auto7} \tag{10}
\end{equation}

\begin{equation} 
 = f^2\left[\sum_{j=1}^N w_{ij}^2f^1\left(\sum_{k=1}^M w_{jk}^1 x_k + b_j^1\right) + b_i^2\right]
\label{outputLayer2} \tag{11}
\end{equation}

where we have substituted y_k^1 with the inputs x_k. Finally, the ANN output reads

\begin{equation}
 y_i^3 = f^3\left(\sum_{j=1}^N w_{ij}^3 y_j^2 + b_i^3\right) 
\label{_auto8} \tag{12}
\end{equation}

\begin{equation} 
 = f_3\left[\sum_{j} w_{ij}^3 f^2\left(\sum_{k} w_{jk}^2 f^1\left(\sum_{m} w_{km}^1 x_m + b_k^1\right) + b_j^2\right)
  + b_1^3\right]
\label{_auto9} \tag{13}
\end{equation}

Mathematical model

We can generalize this expression to an MLP with l hidden layers. The complete functional form is,

\begin{equation}
y^{l+1}_i = f^{l+1}\left[\!\sum_{j=1}^{N_l} w_{ij}^3 f^l\left(\sum_{k=1}^{N_{l-1}}w_{jk}^{l-1}\left(\dots f^1\left(\sum_{n=1}^{N_0} w_{mn}^1 x_n+ b_m^1\right)\dots\right)+b_k^2\right)+b_1^3\right] 
\label{completeNN} \tag{14}
\end{equation}

which illustrates a basic property of MLPs: The only independent variables are the input values x_n.

Mathematical model

This confirms that an MLP, despite its quite convoluted mathematical form, is nothing more than an analytic function, specifically a mapping of real-valued vectors $\hat{x} \in \mathbb{R}^n \rightarrow \hat{y} \in \mathbb{R}^m$.

Furthermore, the flexibility and universality of an MLP can be illustrated by realizing that the expression is essentially a nested sum of scaled activation functions of the form

\begin{equation}
 f(x) = c_1 f(c_2 x + c_3) + c_4
\label{_auto10} \tag{15}
\end{equation}

where the parameters c_i are weights and biases. By adjusting these parameters, the activation functions can be shifted up and down or left and right, change slope or be rescaled which is the key to the flexibility of a neural network.

Matrix-vector notation

We can introduce a more convenient notation for the activations in an A NN.

Additionally, we can represent the biases and activations as layer-wise column vectors \hat{b}_l and \hat{y}_l, so that the $i$-th element of each vector is the bias b_i^l and activation y_i^l of node i in layer l respectively.

We have that \mathrm{W}_l is an N_{l-1} \times N_l matrix, while \hat{b}_l and \hat{y}_l are N_l \times 1 column vectors. With this notation, the sum becomes a matrix-vector multiplication, and we can write the equation for the activations of hidden layer 2 (assuming three nodes for simplicity) as

\begin{equation}
 \hat{y}_2 = f_2(\mathrm{W}_2 \hat{y}_{1} + \hat{b}_{2}) = 
 f_2\left(\left[\begin{array}{ccc}
    w^2_{11} &w^2_{12} &w^2_{13} \\
    w^2_{21} &w^2_{22} &w^2_{23} \\
    w^2_{31} &w^2_{32} &w^2_{33} \\
    \end{array} \right] \cdot
    \left[\begin{array}{c}
           y^1_1 \\
           y^1_2 \\
           y^1_3 \\
          \end{array}\right] + 
    \left[\begin{array}{c}
           b^2_1 \\
           b^2_2 \\
           b^2_3 \\
          \end{array}\right]\right).
\label{_auto11} \tag{16}
\end{equation}

Matrix-vector notation and activation

The activation of node i in layer 2 is

\begin{equation}
 y^2_i = f_2\Bigr(w^2_{i1}y^1_1 + w^2_{i2}y^1_2 + w^2_{i3}y^1_3 + b^2_i\Bigr) = 
 f_2\left(\sum_{j=1}^3 w^2_{ij} y_j^1 + b^2_i\right).
\label{_auto12} \tag{17}
\end{equation}

This is not just a convenient and compact notation, but also a useful and intuitive way to think about MLPs: The output is calculated by a series of matrix-vector multiplications and vector additions that are used as input to the activation functions. For each operation \mathrm{W}_l \hat{y}_{l-1} we move forward one layer.

Activation functions

A property that characterizes a neural network, other than its connectivity, is the choice of activation function(s). As described in, the following restrictions are imposed on an activation function for a FFNN to fulfill the universal approximation theorem

• Non-constant

• Bounded

• Monotonically-increasing

• Continuous

Activation functions, Logistic and Hyperbolic ones

The second requirement excludes all linear functions. Furthermore, in a MLP with only linear activation functions, each layer simply performs a linear transformation of its inputs.

Regardless of the number of layers, the output of the NN will be nothing but a linear function of the inputs. Thus we need to introduce some kind of non-linearity to the NN to be able to fit non-linear functions Typical examples are the logistic Sigmoid

f(x) = \frac{1}{1 + e^{-x}},

and the hyperbolic tangent function

Warning:

Output truncated. This notebook contains too many cells to display efficiently.