Matrix Differentiation

CS5240 Theoretical Foundations in Multimedia

Leow Wee Kheng

Department of Computer Science

School of Computing
National University of Singapore

Leow Wee Kheng (NUS) Matrix Differentiation 1 / 36

 Linear Fitting Revisited

Linear Fitting Revisited

Linear fitting solves this problem:
Given n data points pi = [xi1 · · · xim ]⊤ , 1 ≤ i ≤ n, and their
corresponding values vi , find a linear function f that
minimizes the error
n
X
E= (f (pi ) − vi )2 . (1)
i=1

The linear function f (pi ) has the form

f (p) = f (x1 , . . . , xm ) = a1 x1 + · · · + am xm + am+1 . (2)

Leow Wee Kheng (NUS) Matrix Differentiation 2 / 36

 Linear Fitting Revisited

The data points are organized into a matrix equation

D a = v, (3)

where
 
  a1  
x11 · · · x1m 1 .. v1
 .. .. ..  , a =  ..  . (4)
 
D= . .. .  , and v = 
 
. . .   . 
 am 
xn1 · · · xnm 1 vn
am+1

The solution of Eq. 3 is

a = (D⊤ D)−1 D⊤ v. (5)

Leow Wee Kheng (NUS) Matrix Differentiation 3 / 36

 Linear Fitting Revisited

Denote each row of D as d⊤

i . Then,

n
X
2 2
E= (d⊤
i a − vi ) = kD a − vk . (6)
i=1

So, linear least squares problem can be described very compactly as

min kD a − vk2 . (7)

a

To show that the solution in Eq. 5 minimizes error E, need to

differentiate E with respect to a and set it to zero:
dE
= 0. (8)
da
How to do this differentiation?

Leow Wee Kheng (NUS) Matrix Differentiation 4 / 36

 Linear Fitting Revisited

The obvious (but hard) way:

 2
Xn X m
E=  aj xij + am+1 − vi  . (9)
i=1 j=1

Expand equation explicitly giving

  
 X n Xm




 2  aj xij + am+1 − vi  xik , for k 6= m + 1
 i=1 j=1
∂E 
=
∂ak
 


 X n Xm
2  aj xij + am+1 − vi  , for k = m + 1





i=1 j=1

Then, set ∂E/∂ak = 0 and solve for ak .

This is slow, tedious and error prone!

Leow Wee Kheng (NUS) Matrix Differentiation 5 / 36

 Linear Fitting Revisited

Which one do you like to be?

Leow Wee Kheng (NUS) Matrix Differentiation 6 / 36

 Linear Fitting Revisited

At least like these?

Leow Wee Kheng (NUS) Matrix Differentiation 7 / 36

 Matrix Derivatives

Matrix Derivatives
There are 6 common types of matrix derivatives:

Type Scalar Vector Matrix

∂y ∂y ∂Y
Scalar
∂x ∂x ∂x
∂y ∂y
Vector
∂x ∂x
∂y
Matrix
∂X

Leow Wee Kheng (NUS) Matrix Differentiation 8 / 36

 Matrix Derivatives

Derivatives by Scalar

Numerator Layout Notation Denominator Layout Notation

∂y ∂y
∂x ∂x
 
∂y1

∂y  ∂x 
∂y

∂y1 ∂ym

∂y⊤
= .. 
= ··· ≡
.

∂x   ∂x ∂x ∂x ∂x
 ∂ym 
∂x
 
∂y11 ∂y1n
···
∂Y 
 ∂x ∂x 
= .. .. .. 
. . .

∂x  
 ∂ym1 ∂ymn 
···
∂x ∂x

Leow Wee Kheng (NUS) Matrix Differentiation 9 / 36

 Matrix Derivatives

Derivatives by Vector

Numerator Layout Notation Denominator Layout Notation

∂y
 
   ∂x1 
∂y ∂y ∂y ∂y  . 
= ··· = .. 
∂x ∂x1 ∂xn ∂x   ∂y


∂xn
∂y1 ∂y1 ∂y1 ∂ym
   
··· ···
 ∂x1 ∂xn   ∂x1 ∂x1 
∂y  .. .. ∂y 
.. =  ... .. ..
 
= . . .
 . .

∂x   ∂x  
 ∂ym ∂ym   ∂y1 ∂ym 
··· ···
∂x1 ∂xn ∂xn ∂xn
∂y ∂y⊤
≡ ≡
∂x⊤ ∂x

Leow Wee Kheng (NUS) Matrix Differentiation 10 / 36

 Matrix Derivatives

Derivative by Matrix

Numerator Layout Notation Denominator Layout Notation

∂y ∂y ∂y ∂y
   
··· ···
 ∂x11 ∂xm1   ∂x11 ∂x1n 
∂y  . . ..  ∂y  . . .. 
= .. .. .
 = .. .. .

∂X    ∂X   
∂y ∂y  ∂y ∂y 
··· ···
∂x1n ∂xmn ∂xm1 ∂xmn
∂y ∂y
≡ ≡
∂X⊤ ∂X

Leow Wee Kheng (NUS) Matrix Differentiation 11 / 36

 Matrix Derivatives

Pictorial Representation

. . .
. . .

numerator .
layout

denominator .
layout

Leow Wee Kheng (NUS) Matrix Differentiation 12 / 36

 Matrix Derivatives

Caution
◮ Most books and papers don’t state which convention they use.
◮ Reference [2] uses both conventions but clearly differentiate them.
∂y
 
   ∂x1 
∂y ∂y ∂y ∂y  . 
= ··· = .. 
∂x⊤ ∂x1 ∂xn ∂x  
 ∂y 
∂xn
∂y1 ∂y1 ∂y1 ∂ym
   
··· ···
 ∂x1 ∂xn  ⊤
 ∂x1 ∂x1 
∂y  . . .  ∂y  . . .. 
⊤
=  ..
 .. ..  =  ..
 .. . 

∂x  ∂ym ∂x
∂ym   ∂y1 ∂ym 
··· ···
∂x1 ∂xn ∂xn ∂xn

◮ It is best not to mix the two conventions in your equations.

◮ We adopt numerator layout notation.
Leow Wee Kheng (NUS) Matrix Differentiation 13 / 36
 Matrix Derivatives Commonly Used Derivatives

Commonly Used Derivatives

Here, scalar a, vector a and matrix A are not functions of x and x.
da
(C1) = 0 (column matrix)
dx

da
(C2) = 0⊤ (row matrix)
dx

da
(C3) = 0⊤ (matrix)
dX

da
(C4) = 0 (matrix)
dx

dx
(C5) =I
dx
Leow Wee Kheng (NUS) Matrix Differentiation 14 / 36
 Matrix Derivatives Commonly Used Derivatives

d a⊤ x d x⊤ a
(C6) = = a⊤
dx dx

dx⊤ x
(C7) = 2 x⊤
dx

d(x⊤ a)2
(C8) = 2 x ⊤ a a⊤
dx

dAx
(C9) =A
dx

d x⊤A
(C10) = A⊤
dx

d x⊤Ax
(C11) = x⊤ (A + A⊤ )
dx
Leow Wee Kheng (NUS) Matrix Differentiation 15 / 36
 Matrix Derivatives Math Notation

Math Notation
We represent a vector x as a column matrix
 
x1
 x2 
x =  . .
 
.
 . 
xm

Its transpose x⊤ is a row matrix

x ⊤ = x1 x2 · · ·
 
xm .

Leow Wee Kheng (NUS) Matrix Differentiation 16 / 36

 Matrix Derivatives Math Notation

Consider two vectors x and y with the same number of components.

Their inner product x⊤ y is actually a 1×1 matrix:

x⊤ y = [ s ]

where
m
X
s= x i yi .
i=1

For notational inconvenience, we usually drop the matrix and

regard the inner product as a scalar, i.e.,
m
X
x⊤ y = x i yi .
i=1

Leow Wee Kheng (NUS) Matrix Differentiation 17 / 36

 Matrix Derivatives Derivatives of Scalar by Scalar

Derivatives of Scalar by Scalar

∂(u + v) ∂u ∂v
(SS1) = +
∂x ∂x ∂x

∂uv ∂v ∂u
(SS2) =u +v (product rule)
∂x ∂x ∂x

∂g(u) ∂g(u) ∂u
(SS3) = (chain rule)
∂x ∂u ∂x

∂f (g(u)) ∂f (g) ∂g(u) ∂u

(SS4) = (chain rule)
∂x ∂g ∂u ∂x

Leow Wee Kheng (NUS) Matrix Differentiation 18 / 36

 Matrix Derivatives Derivatives of Vector by Scalar

Derivatives of Vector by Scalar

∂au ∂u
(VS1) =a
∂x ∂x
where a is not a function of x.

∂Au ∂u
(VS2) =A
∂x ∂x
where A is not a function of x.

⊤
∂u⊤

∂u
(VS3) =
∂x ∂x

∂(u + v) ∂u ∂v
(VS4) = +
∂x ∂x ∂x
Leow Wee Kheng (NUS) Matrix Differentiation 19 / 36
 Matrix Derivatives Derivatives of Vector by Scalar

∂g(u) ∂g(u) ∂u
(VS5) = (chain rule)
∂x ∂u ∂x
with consistent matrix layout.

∂f (g(u)) ∂f (g) ∂g(u) ∂u

(VS6) = (chain rule)
∂x ∂g ∂u ∂x
with consistent matrix layout.

Leow Wee Kheng (NUS) Matrix Differentiation 20 / 36

 Matrix Derivatives Derivatives of Matrix by Scalar

Derivatives of Matrix by Scalar

∂aU ∂U
(MS1) =a
∂x ∂x
where a is not a function of x.

∂AUB ∂U
(MS2) =A B
∂x ∂x
where A and B are not functions of x.

∂(U + V) ∂U ∂V
(MS3) = +
∂x ∂x ∂x

∂UV ∂V ∂U
(MS4) =U + V (product rule)
∂x ∂x ∂x
Leow Wee Kheng (NUS) Matrix Differentiation 21 / 36
 Matrix Derivatives Derivatives of Scalar by Vector

Derivatives of Scalar by Vector

∂au ∂u
(SV1) =a
∂x ∂x
where a is not a function of x.

∂(u + v) ∂u ∂v
(SV2) = +
∂x ∂x ∂x

∂uv ∂v ∂u
(SV3) =u +v (product rule)
∂x ∂x ∂x

∂g(u) ∂g(u) ∂u
(SV4) = (chain rule)
∂x ∂u ∂x

∂f (g(u)) ∂f (g) ∂g(u) ∂u

(SV5) = (chain rule)
∂x ∂g ∂u ∂x
Leow Wee Kheng (NUS) Matrix Differentiation 22 / 36
 Matrix Derivatives Derivatives of Scalar by Vector

∂u⊤ v ∂v ∂u
(SV6) = u⊤ + v⊤ (product rule)
∂x ∂x ∂x
∂u ∂v
where and are in numerator layout.
∂x ∂x
∂u⊤Av ∂v ∂u
(SV7) = u⊤A + v⊤A⊤ (product rule)
∂x ∂x ∂x
∂u ∂v
where and are in numerator layout,
∂x ∂x
and A is not a function of x.

Leow Wee Kheng (NUS) Matrix Differentiation 23 / 36

 Matrix Derivatives Derivatives of Scalar by Matrix

Derivatives of Scalar by Matrix

∂au ∂u
(SM1) =a
∂X ∂X
where a is not a function of X.

∂(u + v) ∂u ∂v
(SM2) = +
∂X ∂X ∂X

∂uv ∂v ∂u
(SM3) =u +v (product rule)
∂X ∂X ∂X

∂g(u) ∂g(u) ∂u
(SM4) = (chain rule)
∂X ∂u ∂X

∂f (g(u)) ∂f (g) ∂g(u) ∂u

(SM5) = (chain rule)
∂X ∂g ∂u ∂X
Leow Wee Kheng (NUS) Matrix Differentiation 24 / 36
 Matrix Derivatives Derivatives of Vector by Vector

Derivatives of Vector by Vector

∂au ∂u ∂a
(VV1) =a +u (product rule)
∂x ∂x ∂x

∂Au ∂u
(VV2) =A
∂x ∂x
where A is not a function of x.

∂(u + v) ∂u ∂v
(VV3) = +
∂x ∂x ∂x

∂g(u) ∂g(u) ∂u
(VV4) = (chain rule)
∂x ∂u ∂x

∂f (g(u)) ∂f (g) ∂g(u) ∂u

(VV5) = (chain rule)
∂x ∂g ∂u ∂x
Leow Wee Kheng (NUS) Matrix Differentiation 25 / 36
 Matrix Derivatives Notes on Denominator Layout

Notes on Denominator Layout

In some cases, the results of denominator layout are the transpose of
those of numerator layout. Moreover, the chain rule for denominator
layout goes from right to left instead of left to right.

Numerator Layout Notation Denominator Layout Notation

da⊤ x da⊤ x
(C7) = a⊤ =a
dx dx
dx⊤Ax dx⊤Ax
(C11) = x⊤ (A + A⊤ ) = (A + A⊤ )x
dx dx
∂f (g(u)) ∂f (g) ∂g(u) ∂u ∂f (g(u)) ∂u ∂g(u) ∂f (g)
(VV5) = =
∂x ∂g ∂u ∂x ∂x ∂x ∂u ∂g

Leow Wee Kheng (NUS) Matrix Differentiation 26 / 36

 Matrix Derivatives Derivations of Derivatives

Derivations of Derivatives
d a⊤ x d x⊤ a
(C6) = = a⊤
dx dx
(The not-so-hard way)
∂s ds
Let s = a⊤ x = a1 x1 + · · · + an xn . Then, = ai . So, = a⊤ .
∂xi dx
(The easier way)
X ∂s ds
Let s = a⊤ x = ai xi . Then, = ai . So, = a⊤ .
∂xi dx
i

dx⊤ x
(C7) = 2 x⊤
dx
X ∂s ds
Let s = x⊤ x = x2i . Then, = 2xi . So, = 2 x⊤ .
∂xi dx
i
Leow Wee Kheng (NUS) Matrix Differentiation 27 / 36
 Matrix Derivatives Derivations of Derivatives

d(x⊤ a)2
(C8) = 2 x ⊤ a a⊤
dx
∂s2 ∂s ds2
Let s = x⊤ a. Then, = 2s = 2 s ai . So, = 2 x ⊤ a a⊤ .
∂xi ∂xi dx

dAx
(C9) =A
dx
(The hard
 way)    
a11 · · · a1n x1 a11 x1 + · · · + a1n xn
 .. .. ..   ..  =  ..
Ax =  . .

. .  .   .
an1 · · · ann xn an1 x1 + · · · + ann xn
(The easy way)
X ∂si ds
Let s = Ax. Then, si = aij xj , and = aij . So, = A.
∂xj dx
j
Leow Wee Kheng (NUS) Matrix Differentiation 28 / 36
 Matrix Derivatives Derivations of Derivatives

d x⊤A
(C10) = A⊤
dx
Let y⊤ = x⊤ A, and aj denote the j-th column of A. Then, yi = x⊤ aj .

dyi dy⊤
Applying (C6) yields = a⊤
j . So, = A⊤ .
dx dx

d x⊤Ax
(C11) = x⊤ (A + A⊤ )
dx
d x⊤Ax dAx dx
Apply (SV6) to and obtain x⊤ + (Ax)⊤ ,
dx dx dx
Next, apply (C9) to the first part of the sum, and obtain
x⊤A + (Ax)⊤ , which is x⊤ (A + A⊤ ).
(Need to prove SV6—Homework.)

Leow Wee Kheng (NUS) Matrix Differentiation 29 / 36

 Linear Fitting Revisited

Linear Fitting Revisited

Now, let us show that the solution

a = (D⊤ D)−1 D⊤ v.

minimizes error E
n
X
2 2
E= (d⊤
i a − vi ) = kDa − vk .
i=1

Proof:

E = kDa − vk2 = (Da − v)⊤ (Da − v)

= (a⊤ D⊤ − v⊤ )(Da − v)
= a⊤ D⊤ Da − a⊤ D⊤ v − v⊤ Da + v⊤ v.

Leow Wee Kheng (NUS) Matrix Differentiation 30 / 36

 Linear Fitting Revisited

E = a⊤ D⊤ Da − a⊤ D⊤ v − v⊤ Da + v⊤ v.

Apply (C11), (C6), (C9) and (C2) to the four terms.

dE
= a⊤ (D⊤ D + D⊤ D) − (D⊤ v)⊤ − v⊤ D + 0
da
= 2 a⊤ D⊤ D − 2 v⊤ D.

Set dE/da = 0 and obtain

2 a⊤ D ⊤ D − 2 v ⊤ D = 0
a⊤ D ⊤ D = v ⊤ D

Transpose both sides of the equation and get

D⊤ D a = D⊤ v
a = (D⊤ D)−1 D⊤ v. 
Leow Wee Kheng (NUS) Matrix Differentiation 31 / 36
 Summary

Summary
◮ Matrix calculus studies calculus of matrices.
◮ There are 6 common derivatives of matrices.
◮ There are 2 competing notational convention:
numerator layout notation vs. denominator layout convention.
◮ We adopt numerator layout notation.
◮ Do not mix the two conventions in your equations.
◮ Use matrix differentiation to prove that pseudo-inverse minimizes
sum square error.

Leow Wee Kheng (NUS) Matrix Differentiation 32 / 36

 Summary

Use the right tool

become lightning fast!
Leow Wee Kheng (NUS) Matrix Differentiation 33 / 36
 Probing Questions

Probing Questions
◮ Is there a simple way to double check that the derivative result
makes sense?
◮ Why do we use sum square error for linear fitting? Can we use
other forms of errors?
◮ Six common types of matrix derivatives are discussed. Three other
types are left out. Can we work out the other derivatives, e.g.,
derivatives of vector by matrix or matrix by matrix?

Leow Wee Kheng (NUS) Matrix Differentiation 34 / 36

 Homework

Homework
1. What are the key concepts that you have learned?
2. Prove the product rule SV3 using scalar product rule SS2.
∂uv ∂v ∂u
(SV3) =u +v
∂x ∂x ∂x
3. Prove the product rule SV6 using SV3.

∂u⊤ v ∂v ∂u
(SV6) = u⊤ + v⊤
∂x ∂x ∂x
∂u ∂v
where and are in numerator layout.
∂x ∂x

Leow Wee Kheng (NUS) Matrix Differentiation 35 / 36

 References

References
1. J. E. Gentle, Matrix Algebra: Theory, Computations, and Applications in
Statistics, Springer, 2007.
2. H. Lütkepohl, Handbook of Matrices, John Wiley & Sons, 1996.
3. K. B. Petersen and M. S. Pedersen, The Matrix Cookbook, 2012.
www.math.uwaterloo.ca/~hwolkowi/matrixcookbook.pdf
4. Wikipedia, Matrix Calculus.
en.wikipedia.org/wiki/Matrix_calculus

Leow Wee Kheng (NUS) Matrix Differentiation 36 / 36