Numerical differentiation in R


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  • The following topics will be covered in this lecture:
    • Concepts in analytical differentiation
    • An approach to numerical differentiation
    • Newton’s method in one variable.
    • Functions of multiple variables.
    • Gradient and Hessians.
    • Multivariate Taylor approximation.
    • Jacobians
    • Newton’s method in multiple variables

Concepts in analytical differentiation

  • Using the rules of calculus, e.g.,

    1. the product rule;
    2. the power rule;
    3. the chain rule;
  • we can compute derivatives of complex functions analytically.

  • However, if the function is only given in an implicit form, e.g., as the output of an algorithm, we still need approximate ways to compute such derivatives.

  • We will begin by introducing concepts in analytical derivation and then discuss one approach to their approximation.

    • This will include some examples on how to compute such analytical derivatives and approximations in R.
  • We will follow this with one of the primary uses of such an approach, solving systems of nonlinear equations.

Concepts in analytical differentiation

  • Recall, R has the ability to recognize mathematical expressions as objects.

    • E.g., let us create the following expression:
f <- expression(x^3 * cos(x))
  • R also has a means to differentiate such expressions automatically;

    • This is with the function 'D' that takes a syntax of the form
D(expression, variable_name)
  • Q: suppose we use f as the expression and x as the variable name, what will be the result?

    • A: we can compute the above derivative analytically using a combination of the product and power rules to obtain:
D(f, "x")
3 * x^2 * cos(x) - x^3 * sin(x)

Concepts in analytical differentiation

Tangent line approximation by derivative.

Courtesy of Pbroks13, CC BY-SA 3.0, via Wikimedia Commons

  • The derivative represents the slope of a tangent line to a curve.
  • In the figure to the left, we see the function \( f \) represented by the blue curve.
  • The derivative \( f'(x) \) at a given point gives the infinitesimal rate of change at that point with respect to small changes in \( x \), denoted \( \delta_x \).
  • Suppose we have a point \( x_0 \), a nearby point that differs by only a small amount in \( x \) \[ x_1 = x_0+\delta_{x_1}, \]
  • The function \[ f(x_1) \approx f(x_0) + f'(x_0)\delta_{x_1} \] is what is known as the tangent line approximation to the function \( f \).
  • Such an approximation exists when \( f \) is sufficiently smooth and is accurate when \( \delta_{x_1} \) is small, so that the difference of \( x_1 \) from the fixed value \( x_0 \) is small.
  • We can see graphically how the approximation becomes worse as we take \( \delta_{x_1} \) too large.

Concepts in analytical differentiation

  • More generally, the tangent line approximation is one kind of general Taylor approximation.

  • Suppose we have a point \( x_0 \) fixed, and define \( x_1 \) as a small perturbation \[ x_1 = x_0+\delta_{x_1}, \]

  • If a function \( f \) has \( k \) continuous derivatives we can write \[ f(x_1) = f(x_0) + f'(x_0)\delta_{x_1} + \frac{f''(x_0)}{2!}\delta_{x_1}^2 + \cdots + \frac{f^{(k)}(x_0)}{k!} \delta_{x_1}^k + \mathcal{o}\left(\delta_{x_1}^{k+1}\right) \]

  • The \( \mathcal{o}\left(\delta_{x_1}^{k+1}\right) \) refers to terms in the remainder, that grows or shrinks like the size of the perturbation to the power \( k+1 \).

    • This is why this approximation works well when \( \delta_{x_1} \) is a small perturbation.
  • Another important practical example of using this Taylor approximation, when the function \( f \) has two continuous derivatives, is \[ f(x_0 + \delta_x) \approx f(x_0) + f'(x_0)\delta_x + f''(x_0) \frac{\delta_x^2}{2} \] which will be used shortly for obtaining solutions to several kinds of equations.

  • Particularly, this is strongly related to our second derivative test from univariate calculus.

An approach to numerical derivation

  • At the moment, we consider how Taylor's expansion can be used at first order again to approximate the derivative.

  • Recall, we write

    \[ \begin{align} f(x_1) &= f(x_0) + f'(x_0) \delta_{x_1} + o\left( \delta_{x_1}^2\right) \\ \Leftrightarrow \frac{f(x_1) - f(x_0)}{ \delta_{x_1}} &= f'(x_0) + o\left( \delta_{x_1}\right) \end{align} \]

  • This says that for a small value of \( \delta_{x_1} \), we can obtain the numerical approximation of \( f'(x_0) \) up to approximately to the accuracy of the largest decimal place of \( \delta_{x_1} \) by the difference on the left hand side.

  • This simple approach is the basic version of a finite difference equation, and approximation to the derivative.

  • In simple cases this can be sufficiently accurate, variations can give better approximations.

  • We will return on how to compute such numerical derivatives in R when we introduce this in full generality of multiple variables.

Newtwon's method in one variable

  • We have seen earlier the basic linear inverse problem,

    \[ \begin{align} \mathbf{A}\mathbf{x} = \mathbf{b} \end{align} \] where \( \mathbf{b} \) is an observed quantity and \( \mathbf{x} \) are the unknown variables related to \( \mathbf{b} \) by the relationships in \( \mathbf{A} \).

    • We observed that a unique solution exists when the \( \mathrm{det}\left(\mathbf{A}\right)\neq 0 \), i.e., all the relationships expressed by the columns (or eigenvalues) are unique.
  • A similar problem exists when the relationship between \( \mathbf{x} \) and \( \mathbf{b} \) is non-linear, but we still wish to find some such \( \mathbf{x} \).

  • Suppose we know the nonlinear function \( f \) that gives a relationship in one variable as \[ \begin{align} f(x^\ast) = b \end{align} \] for an observed \( b \) but an unknown \( x^\ast \).

  • We will start by re-writing the equation into a more general form, define a function \[ \begin{align} \tilde{f}(x) = f(x)-b. \end{align} \]

  • Thus solving the nonlinear inverse problem in one variable is equivalent to finding the appropriate \( x^\ast \) for which \[ \begin{align} \tilde{f}(x^\ast)= 0 . \end{align} \]

  • The means of finding one such \( x^\ast \) is known as root finding.

  • The Newton-Raphson method (often Newton's for short) is one classical approach which has inspired many modern techniques for complex systems of equations – we will introduce the main concepts here.

Newtwon's method in one variable

  • We are searching for the point \( x^\ast\in \mathbb{R} \) for which the modified equation \( \tilde{f}\left(x^\ast\right) = 0 \), and we suppose we have a good initial guess \( x_0 \).
  • We define the tangent approximation as, \[ t(\delta_x) = \tilde{f}(x_0) + \tilde{f}'(x_0) \delta_x \] for some small perturbation value of \( \delta_x \).
  • Recall, \( \tilde{f}'(x_0) \) refers to the value of the derivative of \( \tilde{f} \) at the point \( x_0 \) – suppose this value is nonzero.
  • In this case, we will examine where the tangent line intersects zero to find a better approximation of \( x^\ast \).
  • Suppose that for \( \delta_{x_0} \) we have \[ \begin{matrix} t(\delta_{x_0}) = 0 & \Leftrightarrow & 0= \tilde{f}(x_0) + \tilde{f}'(x_0) \delta_{x_0} & \Leftrightarrow &\delta_{x_0} = \frac{-\tilde{f}(x_0)}{\tilde{f}'(x_0)} \end{matrix} \]
  • The above solution makes sense as long as \( f'(x_0) \) is not equal to zero;
  • if not, this says that the tangent line intersects zero at \( x_1 = x_0 - \delta_{x_0} \), giving a new approximation of \( x^\ast \).
Animation of Newton iterations.

Courtesy of Ralf Pfeifer, CC BY-SA 3.0, via Wikimedia Commons

  • The process of recursively solving for a better approximation of \( x^\ast \) terminates when we reach a certain tolerated level of error in the solution or the process times out, failing to converge.
  • This method has a direct analog in multiple variables, for which we will need to return to the concept of the matrix inverse.
  • We will return to this at the end of the lecture and for now consider a simple example.

Newtwon's method in one variable – example

  • Newton's method in a single variable is implemented by the function uniroot with syntax as
uniroot(function_to_root_find, interval_to_search_for_roots)
  • We will consider the polynomial \( x^2-4 = (x+2)(x-2) \) which clearly has roots at \( \pm 2 \),
f <- function(x){
  return (x^2 - 4)
uniroot(f, c(-3, 0))
[1] -2.000001

[1] 3.223832e-06

[1] 6

[1] NA

[1] 6.103516e-05
  • Notice this solves for the root \( -2 \) in the interval.

Newtwon's method in one variable – example

  • Now consider,
uniroot(f, c(0, 3))
[1] 2.000001

[1] 3.223832e-06

[1] 6

[1] NA

[1] 6.103516e-05

Newtwon's method in one variable – example

  • But if we try the following interval,
Error in uniroot(f, c(-3, 3)): f() values at end points not of opposite sign
  • we get an error message.

  • This is because the Newton algorithm needs a good first guess, and here the values of \( f(-3) \) and \( f(3) \) are of the same sign

    • in this case, the solver doesn't have enough information to begin a search with an initial \( x_0 \) and the interval should be shortened around the first proposal.

Multiple variables

  • Recall our earlier expression f
f <- expression(x^3 * cos(x))
  • Q: suppose we differentiate the expression with respect to y, what will be the answer?

    • A: all values in the above expression are constant with respect to the value y so that,
[1] 0
  • This is the basic principle with respect to partial derivatives: expressions that do not include a different variable, e.g., y can be held as constants with the derivative in the other variable.

Multiple variables

  • Suppose we redefine our expression f as,
f <- expression(x^3 * cos(x) * y + y)
  • Q: what will the derivative of the above expression evaluate to when take with respect to y? What about with respect to x?

    • A: we find that,
D(f, "y")
x^3 * cos(x) + 1
D(f, "x")
(3 * x^2 * cos(x) - x^3 * sin(x)) * y
  • We can extend into arbitrary functions,

    \[ \begin{align} f:\mathbb{R}^n& \rightarrow \mathbb{R} \\ (x_1, x_2, \cdots, x_n) & \rightarrow f(x_1, x_2, \cdots, x_n) \\ \mathbf{x} & \rightarrow f(\mathbf{x}) \end{align} \]

  • The notation \( \partial_{x_i} \) refers to the derivative with respect to the variable \( x_i \) in the same sense as discussed in the above D(f, x) and D(f, y) example.

The gradient