validated numerics by warwick tucker

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validated numerics by warwick tucker

© All Rights Reserved

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Warwick Tucker

The CAPA group

Department of Mathematics

Uppsala University, Sweden

Computing with the C/C++ single format

Computing with the C/C++ single format

Example 1: Repeated addition

3

10

X

i=1

h103 i = 0.999990701675415,

10

X

i=1

h104 i = 1.000053524971008.

Computing with the C/C++ single format

Example 1: Repeated addition

3

10

X

i=1

h103 i = 0.999990701675415,

10

X

i=1

h104 i = 1.000053524971008.

1

1 1

1 + + + + 6

2 3

10

= 14.357357,

1

1 1

+ + + + 1 = 14.392651.

6

10

3 2

Given the point (x, y) = (77617, 33096), evaluate the function

f (x, y) = 333.75y 6 + x2 (11x2 y 2 y 6 121y 4 2) + 5.5y 8 + x/(2y)

Given the point (x, y) = (77617, 33096), evaluate the function

f (x, y) = 333.75y 6 + x2 (11x2 y 2 y 6 121y 4 2) + 5.5y 8 + x/(2y)

type

REAL*4

REAL*8

REAL*10

p

24

53

64

f (x, y)

1.172603 . . .

1.1726039400531 . . .

1.172603940053178 . . .

Given the point (x, y) = (77617, 33096), evaluate the function

f (x, y) = 333.75y 6 + x2 (11x2 y 2 y 6 121y 4 2) + 5.5y 8 + x/(2y)

type

REAL*4

REAL*8

REAL*10

p

24

53

64

f (x, y)

1.172603 . . .

1.1726039400531 . . .

1.172603940053178 . . .

type

float

double

long double

p

24

53

64

f (x, y)

178702833214061281280

178702833214061281280

178702833214061281280

Given the point (x, y) = (77617, 33096), evaluate the function

f (x, y) = 333.75y 6 + x2 (11x2 y 2 y 6 121y 4 2) + 5.5y 8 + x/(2y)

type

REAL*4

REAL*8

REAL*10

p

24

53

64

f (x, y)

1.172603 . . .

1.1726039400531 . . .

1.172603940053178 . . .

type

float

double

long double

p

24

53

64

f (x, y)

178702833214061281280

178702833214061281280

178702833214061281280

Example 3: The harmonic series

If we define

SN

N

X

1

,

=

k

k=1

for the entirely wrong reason (integer wrapping).

Imax + 1 = Imax = Imin

Example 3: The harmonic series

If we define

SN

N

X

1

,

=

k

k=1

for the entirely wrong reason (integer wrapping).

Imax + 1 = Imax = Imin

Example 4: Elementary Taylor series

Now define

N

X

1

SN =

,

k!

k=0

produces a sequence that is not strictly increasing:

S_0

S_1

S_2

S_3

S_4

S_5

S_6

S_7

S_8

S_9

S_10

S_11

S_12

S_13

S_14

S_15

S_16

S_17

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

1.000000000000000

2.000000000000000

2.500000000000000

2.666666666666667

2.708333333333333

2.716666666666666

2.718055555555555

2.718253968253968

2.718278769841270

2.718281525573192

2.718281801146385

2.718281826198493

2.718281828286169

2.718281828803753

2.718281829585647

2.718281830084572

2.718281830583527

2.718281827117590 S

S_18

S_19

S_20

S_21

S_22

S_23

S_24

S_25

S_26

S_27

S_28

S_29

S_30

S_31

S_32

S_33

S_34

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

=

2.718281826004540

2.718281835125155

2.718281834649448

2.718281833812708

2.718281831899620

2.718281833059102

2.718281831770353

2.718281832252007

2.718281831712599

2.718281832386097

2.718281831659211

2.718281830853743

2.718281831563322

2.718281832917973

2.718281832452312

2.718281831986650

inf

S

S

S

S

S

S

S

S

S

S

Round each partial result both ways

If x, y F and {+, , , }, we can enclose the exact result

in an interval:

x y [(x y), (x y)].

Round each partial result both ways

If x, y F and {+, , , }, we can enclose the exact result

in an interval:

x y [(x y), (x y)].

Since all (modern) computers round with maximal quality, the

interval is the smallest one that contains the exact result.

Round each partial result both ways

If x, y F and {+, , , }, we can enclose the exact result

in an interval:

x y [(x y), (x y)].

Since all (modern) computers round with maximal quality, the

interval is the smallest one that contains the exact result.

Question

How do we compute with intervals? And why, really?

Arithmetic over IR

Definition

If is one of the operators +, , , , and if A, B IR, then

A B = {a b : a A, b B},

except that A B is undefined if 0 B.

Arithmetic over IR

Definition

If is one of the operators +, , , , and if A, B IR, then

A B = {a b : a A, b B},

except that A B is undefined if 0 B.

Simple arithmetic

A + B = [A + B, A + B]

A B = [A B, A B]

A B = A [1/B, 1/B],

if 0

/ B.

Arithmetic over IR

Definition

If is one of the operators +, , , , and if A, B IR, then

A B = {a b : a A, b B},

except that A B is undefined if 0 B.

Simple arithmetic

A + B = [A + B, A + B]

A B = [A B, A B]

A B = A [1/B, 1/B],

if 0

/ B.

A + B = [(A B), (A B)].

Interval-valued functions

Range enclosure

Extend a real-valued function f to an interval-valued F :

R(f ; X) = {f (x) : x X} F (X)

Interval-valued functions

Range enclosure

Extend a real-valued function f to an interval-valued F :

R(f ; X) = {f (x) : x X} F (X)

F (X)

f (x)

Interval-valued functions

Range enclosure

Extend a real-valued function f to an interval-valued F :

R(f ; X) = {f (x) : x X} F (X)

F (X)

f (x)

y

/ F (X) implies that f (x) 6= y for all x X.

Interval-valued functions

Some explicit formulas are given below:

Interval-valued functions

Some explicit formulas are given below:

eX

X

log X

arctan X

=

=

=

=

[eX , eX]

[ X, X]

[log X, log X]

[arctan X, arctan X] .

if 0 X

if 0 < X

Interval-valued functions

Some explicit formulas are given below:

eX

X

log X

arctan X

=

=

=

=

[eX , eX]

[ X, X]

[log X, log X]

[arctan X, arctan X] .

if 0 X

if 0 < X

Then sin X is given by

[1, 1]

:

:

:

:

if

if

if

if

X S

X S

X S

X S

6

=

6=

=

=

and

and

and

and

X S+

X S+

X S+

X S+

6= ,

= ,

6= ,

= .

Graph Enclosures

Example

Draw an accurate graph of the function f (x) = cos3 x + sin x over

the domain [5, 5].

Graph Enclosures

Example

Draw an accurate graph of the function f (x) = cos3 x + sin x over

the domain [5, 5].

Define F (X) = cos3 X + sin X, and adaptively bisect the domain

X0 = [5, 5] into smaller pieces X0 = N

we arrive at

i=1 Xi until

some desired accuracy, e.g. maxi width F (Xi ) TOL.

Graph Enclosures

Example

Draw an accurate graph of the function f (x) = cos3 x + sin x over

the domain [5, 5].

Define F (X) = cos3 X + sin X, and adaptively bisect the domain

X0 = [5, 5] into smaller pieces X0 = N

we arrive at

i=1 Xi until

some desired accuracy, e.g. maxi width F (Xi ) TOL.

3

1.5

4

3

2

0.5

1

0

2

1.5

0.5

1

0.5

1

0

0.5

1.5

1

2

5

f(x)

4

1.5

2

Avoid evil whenever you recognize it.

St. Paul, ca. 50 A.D. (The Bible, 1 Thess. 5:21-22)

Avoid evil whenever you recognize it.

St. Paul, ca. 50 A.D. (The Bible, 1 Thess. 5:21-22)

No solutions can be missed!

The code is transparent and natural

01

02

03

04

05

06

07

08

09

10

f = inline(fcnName);

if ( 0 <= f(X) )

% If f(X) contains zero...

if Diam(X) < tol

% and the tolerance is met...

X

% print the interval X.

else

% Otherwise, divide and conquer.

bisect(fcnName, interval(Inf(X), Mid(X)), tol);

bisect(fcnName, interval(Mid(X), Sup(X)), tol);

end

end

The code is transparent and natural

01

02

03

04

05

06

07

08

09

10

f = inline(fcnName);

if ( 0 <= f(X) )

% If f(X) contains zero...

if Diam(X) < tol

% and the tolerance is met...

X

% print the interval X.

else

% Otherwise, divide and conquer.

bisect(fcnName, interval(Inf(X), Mid(X)), tol);

bisect(fcnName, interval(Mid(X), Sup(X)), tol);

end

end

Nice property

If F is well-defined on the domain, the algorithm produces an

enclosure of all zeros of f . [No existence is established, however.]

Existence and uniqueness require fixed point theorems.

Existence and uniqueness require fixed point theorems.

Brouwers fixed point theorem

Let B be homeomorhpic to the closed unit ball in Rn . Then given

any continuous mapping f : B B there exists x B such that

f (x) = x.

Existence and uniqueness require fixed point theorems.

Brouwers fixed point theorem

Let B be homeomorhpic to the closed unit ball in Rn . Then given

any continuous mapping f : B B there exists x B such that

f (x) = x.

Schauders fixed point theorem

Let X be a normed vector space, and let K X be a non-empty,

compact, and convex set. Then given any continuous mapping

f : K K there exists x K such that f (x) = x.

Existence and uniqueness require fixed point theorems.

Brouwers fixed point theorem

Let B be homeomorhpic to the closed unit ball in Rn . Then given

any continuous mapping f : B B there exists x B such that

f (x) = x.

Schauders fixed point theorem

Let X be a normed vector space, and let K X be a non-empty,

compact, and convex set. Then given any continuous mapping

f : K K there exists x K such that f (x) = x.

Banachs fixed point theorem

If f is a contraction defined on a complete metric space X, then

there exists a unique x X such that f (x) = x.

Newtons method in IR

Theorem

Let f C 1 (R, R), and set x

= mid(X). We define

def

Nf (X) = Nf (X, x

) = x

f (

x)/F (X).

If Nf (X) is well-defined, then the following statements hold:

Newtons method in IR

Theorem

Let f C 1 (R, R), and set x

= mid(X). We define

def

Nf (X) = Nf (X, x

) = x

f (

x)/F (X).

If Nf (X) is well-defined, then the following statements hold:

(1) if X contains a zero x of f , then so does Nf (X) X;

Newtons method in IR

Theorem

Let f C 1 (R, R), and set x

= mid(X). We define

def

Nf (X) = Nf (X, x

) = x

f (

x)/F (X).

If Nf (X) is well-defined, then the following statements hold:

(1) if X contains a zero x of f , then so does Nf (X) X;

(2) if Nf (X) X = , then X contains no zeros of f ;

Newtons method in IR

Theorem

Let f C 1 (R, R), and set x

= mid(X). We define

def

Nf (X) = Nf (X, x

) = x

f (

x)/F (X).

If Nf (X) is well-defined, then the following statements hold:

(1) if X contains a zero x of f , then so does Nf (X) X;

(2) if Nf (X) X = , then X contains no zeros of f ;

Newtons method in IR

Theorem

Let f C 1 (R, R), and set x

= mid(X). We define

def

Nf (X) = Nf (X, x

) = x

f (

x)/F (X).

If Nf (X) is well-defined, then the following statements hold:

(1) if X contains a zero x of f , then so does Nf (X) X;

(2) if Nf (X) X = , then X contains no zeros of f ;

Proof.

(1) Follows from the MVT;

(2) The contra-positive statement of (1);

(3) Existence from Brouwers fixed point theorem;

Uniqueness from non-vanishing f .

Newtons method in IR

Algorithm

Starting from an initial search region X0 , we form the sequence

Xi+1 = Nf (Xi ) Xi

i = 0, 1, . . . .

Newtons method in IR

Algorithm

Starting from an initial search region X0 , we form the sequence

Xi+1 = Nf (Xi ) Xi

i = 0, 1, . . . .

Nf (Xi )

Xi+1

x

i

Xi

Newtons method in IR

Algorithm

Starting from an initial search region X0 , we form the sequence

Xi+1 = Nf (Xi ) Xi

i = 0, 1, . . . .

Nf (Xi )

Xi+1

x

i

Xi

Performance

If well-defined, this method is never worse than bisection, and it

converges quadratically fast under mild conditions.

Newtons method in IR

Example

Let f (x) = 2.001 + 3x x3 , and X0 = [3, 3/2]. Then

F (X0 ) = [24, 15/4], so Nf (X0 ) is well-defined, and the above

theorem holds.

Newtons method in IR

Example

Let f (x) = 2.001 + 3x x3 , and X0 = [3, 3/2]. Then

F (X0 ) = [24, 15/4], so Nf (X0 ) is well-defined, and the above

theorem holds.

X(0) =

X(1) =

X(2) =

X(3) =

X(4) =

X(5) =

X(6) =

X(7) =

Finite

Unique

[-3.000000000000000,-1.500000000000000];

[-2.140015625000001,-1.546099999999996];

[-2.140015625000001,-1.961277398284108];

[-2.006849239640351,-1.995570580247208];

[-2.000120104486270,-2.000103608530276];

[-2.000111102890393,-2.000111102873815];

[-2.000111102881727,-2.000111102881724];

[-2.000111102881727,-2.000111102881724];

convergence!

root in -2.00011110288172 +- 1.555e-15

rad

rad

rad

rad

rad

rad

rad

rad

=

=

=

=

=

=

=

=

7.50000e-01

2.96958e-01

8.93691e-02

5.63933e-03

8.24798e-06

8.28893e-12

1.55431e-15

1.55431e-15

Newtons method in IR

Example

Let f (x) = 2.001 + 3x x3 , and X0 = [3, 3/2]. Then

F (X0 ) = [24, 15/4], so Nf (X0 ) is well-defined, and the above

theorem holds.

X(0) =

X(1) =

X(2) =

X(3) =

X(4) =

X(5) =

X(6) =

X(7) =

Finite

Unique

[-3.000000000000000,-1.500000000000000];

[-2.140015625000001,-1.546099999999996];

[-2.140015625000001,-1.961277398284108];

[-2.006849239640351,-1.995570580247208];

[-2.000120104486270,-2.000103608530276];

[-2.000111102890393,-2.000111102873815];

[-2.000111102881727,-2.000111102881724];

[-2.000111102881727,-2.000111102881724];

convergence!

root in -2.00011110288172 +- 1.555e-15

Question:

What do we do when X0 contains several zeros?

rad

rad

rad

rad

rad

rad

rad

rad

=

=

=

=

=

=

=

=

7.50000e-01

2.96958e-01

8.93691e-02

5.63933e-03

8.24798e-06

8.28893e-12

1.55431e-15

1.55431e-15

If f has a zero x in X, then for any x X, we can enclose the

zero via

def

x x Cf (x) 1 CF (X) (x X) = Kf (X, x, C).

If f has a zero x in X, then for any x X, we can enclose the

zero via

def

x x Cf (x) 1 CF (X) (x X) = Kf (X, x, C).

and C = 1/f (

x), yielding the Krawczyk

operator

F (X)

f (

x)

def

1

[r, r],

Kf (X) = x

f (

x)

f (

x)

where we use the notation r = rad(X).

If f has a zero x in X, then for any x X, we can enclose the

zero via

def

x x Cf (x) 1 CF (X) (x X) = Kf (X, x, C).

and C = 1/f (

x), yielding the Krawczyk

operator

F (X)

f (

x)

def

1

[r, r],

Kf (X) = x

f (

x)

f (

x)

where we use the notation r = rad(X).

Theorem

Assume that Kf (X) is well-defined. Then the following statements

hold:

(1) if X contains a zero x of f , then so does Kf (X) X;

(2) if Kf (X) X = , then X contains no zeros of f ;

Example

Let f (x) = sin (ex + 1), and X0 = [0, 3].

Example

Let f (x) = sin (ex + 1), and X0 = [0, 3].

Domain

Tolerance

Function calls

Unique zero in

Unique zero in

Unique zero in

Unique zero in

Unique zero in

Unique zero in

: [0, 3]

: 1e-10

: 71

the interval

the interval

the interval

the interval

the interval

the interval

0.761549782880[8890,9006]

1.664529193[6825445,7060436]

2.131177121086[2673,3558]

2.4481018026567[773,801]

2.68838906601606[36,68]

2.8819786295709[728,1555]

Example

Let f (x) = sin (ex + 1), and X0 = [0, 3].

Domain

Tolerance

Function calls

Unique zero in

Unique zero in

Unique zero in

Unique zero in

Unique zero in

Unique zero in

: [0, 3]

: 1e-10

: 71

the interval

the interval

the interval

the interval

the interval

the interval

0.761549782880[8890,9006]

1.664529193[6825445,7060436]

2.131177121086[2673,3558]

2.4481018026567[773,801]

2.68838906601606[36,68]

2.8819786295709[728,1555]

Applications

Counting short periodic orbits for ODEs [Z. Galias]

Measuring the stable regions of the quadratic map [D. Wilczak]

Implicit curves

Example

Draw the level-set defined by

f (x, y) = sin (cos x2 + 10 sin y 2 ) y cos x = 0;

restricted to the domain [5, 5] [5, 5].

Implicit curves

Example

Draw the level-set defined by

f (x, y) = sin (cos x2 + 10 sin y 2 ) y cos x = 0;

restricted to the domain [5, 5] [5, 5].

MATLAB produces the following picture:

5

5

5

Implicit curves

Example

Draw the level-set defined by

f (x, y) = sin (cos x2 + 10 sin y 2 ) y cos x = 0;

restricted to the domain [5, 5] [5, 5].

MATLAB produces the following picture:

5

level set defined by |f (x, y)| = 0,

however, appears to be empty.

5

5

Implicit curves

The (increasingly tight) set-valued enclosures in both cases are

Implicit curves

The (increasingly tight) set-valued enclosures in both cases are

Set inversion

Given a search space X, we can produce both inner and outer

enclosures of f 1 (Y): given a discretisation X = N

i=1 Xi , we have

{Xi : F (Xi ) Y} f 1 (Y) X {Xi : F (Xi ) Y 6= }.

Set inversion

Given a search space X, we can produce both inner and outer

enclosures of f 1 (Y): given a discretisation X = N

i=1 Xi , we have

{Xi : F (Xi ) Y} f 1 (Y) X {Xi : F (Xi ) Y 6= }.

Example

Let f : R2 R be given by f (x1 , x2 ) = x41 x21 + 4x22 , and

compute the inverse image of Y = [0.05, 0.05] over the domain

X = [5, 5] [5, 5]. Let us write S = f 1 (Y) X.

Set inversion

Given a search space X, we can produce both inner and outer

enclosures of f 1 (Y): given a discretisation X = N

i=1 Xi , we have

{Xi : F (Xi ) Y} f 1 (Y) X {Xi : F (Xi ) Y 6= }.

Example

Let f : R2 R be given by f (x1 , x2 ) = x41 x21 + 4x22 , and

compute the inverse image of Y = [0.05, 0.05] over the domain

X = [5, 5] [5, 5]. Let us write S = f 1 (Y) X.

0.25

0.25

0.25

0.2

0.2

0.2

0.15

0.15

0.15

0.1

0.1

0.1

0.05

0.05

0.05

0.05

0.05

0.05

0.1

0.1

0.1

0.15

0.15

0.15

0.2

0.2

0.25

0.25

0.8

0.6

0.4

0.2

0.2

0.4

0.6

0.8

0.2

0.25

0.8

0.6

0.4

0.2

0.2

0.4

0.6

0.8

0.8

0.6

0.4

0.2

0.2

0.4

Figure: The (a) inner, (b) outer, and (c) boundary enclosures of S.

0.6

0.8

Parameter reconstruction

Question

Given a model function y = f (x; p) together with (noisy) samples

{(xi , yi + i )}N

i=0 , is it possible to find a best parameter p ?

Parameter reconstruction

Question

Given a model function y = f (x; p) together with (noisy) samples

{(xi , yi + i )}N

i=0 , is it possible to find a best parameter p ?

View the data set as being interval-valued: {(xi , Yi )}N

i=0 .

Parameter reconstruction

Question

Given a model function y = f (x; p) together with (noisy) samples

{(xi , yi + i )}N

i=0 , is it possible to find a best parameter p ?

View the data set as being interval-valued: {(xi , Yi )}N

i=0 .

8

Population: 10

Data points: 20

Noise type: normal

Noise level: 50%

10

15

20

25

30

35

40

Parameter reconstruction

Strategy

Adaptively bisect the parameter space into sub-boxes: P = M

j=1 Qj

and examine each Qj separately.

Parameter reconstruction

Strategy

Adaptively bisect the parameter space into sub-boxes: P = M

j=1 Qj

and examine each Qj separately.

We will associate each sub-box Qj of the parameter space to one

of three categories:

Parameter reconstruction

Strategy

Adaptively bisect the parameter space into sub-boxes: P = M

j=1 Qj

and examine each Qj separately.

We will associate each sub-box Qj of the parameter space to one

of three categories:

(1) consistent

if F (xi ; Qj ) Yi for all i = 0, . . . , N .

SAVE

Parameter reconstruction

Strategy

Adaptively bisect the parameter space into sub-boxes: P = M

j=1 Qj

and examine each Qj separately.

We will associate each sub-box Qj of the parameter space to one

of three categories:

(1) consistent

if F (xi ; Qj ) Yi for all i = 0, . . . , N .

SAVE

(2) inconsistent

if F (xi ; Qj ) Yi = for at least one i.

DELETE

Parameter reconstruction

Strategy

Adaptively bisect the parameter space into sub-boxes: P = M

j=1 Qj

and examine each Qj separately.

We will associate each sub-box Qj of the parameter space to one

of three categories:

(1) consistent

if F (xi ; Qj ) Yi for all i = 0, . . . , N .

SAVE

(2) inconsistent

if F (xi ; Qj ) Yi = for at least one i.

DELETE

(3) undetermined

not (1), but F (xi ; Qj ) Yi 6= for all i = 0, . . . , N .

SPLIT

Parameter reconstruction

Example

Consider the model function

f (x; p1 , p2 ) = 5ep1 x 4 106 ep2 x

with samples taken at x = 0, 5 . . . , 40 using p = (0.11, 0.32).

With a relative noise level of 90%, we get the following set of

consistent parameters:

Parameter reconstruction

Example

Consider the model function

f (x; p1 , p2 ) = 5ep1 x 4 106 ep2 x

with samples taken at x = 0, 5 . . . , 40 using p = (0.11, 0.32).

With a relative noise level of 90%, we get the following set of

consistent parameters:

Parameter reconstruction

Varying the relative noise levels between 10, 20 . . . , 90%, we get

the following indeterminate sets.

Introduction to AD

When do we use derivatives?

Introduction to AD

When do we use derivatives?

(1:st order) Newtons method, monotonicity, implicit function

theorem, stability.

Introduction to AD

When do we use derivatives?

(1:st order) Newtons method, monotonicity, implicit function

theorem, stability.

(2:nd order) Optimization: convexity.

Introduction to AD

When do we use derivatives?

(1:st order) Newtons method, monotonicity, implicit function

theorem, stability.

(2:nd order) Optimization: convexity.

(n:th order) High-order approximations, quadrature,

differential equations.

Introduction to AD

When do we use derivatives?

(1:st order) Newtons method, monotonicity, implicit function

theorem, stability.

(2:nd order) Optimization: convexity.

(n:th order) High-order approximations, quadrature,

differential equations.

Example (A simple calculus task)

What is the value of f (n) (x0 ), where

f (x) = esin e

cos x+2x5

Introduction to AD

When do we use derivatives?

(1:st order) Newtons method, monotonicity, implicit function

theorem, stability.

(2:nd order) Optimization: convexity.

(n:th order) High-order approximations, quadrature,

differential equations.

Example (A simple calculus task)

What is the value of f (n) (x0 ), where

f (x) = esin e

cos x+2x5

Introduction to AD

When do we use derivatives?

(1:st order) Newtons method, monotonicity, implicit function

theorem, stability.

(2:nd order) Optimization: convexity.

(n:th order) High-order approximations, quadrature,

differential equations.

Example (A simple calculus task)

What is the value of f (n) (x0 ), where

f (x) = esin e

cos x+2x5

for x0 = 2 and n = 40? [Undergraduate maths - impossible?]

Introduction to AD

How do we compute derivatives in practice?

Introduction to AD

How do we compute derivatives in practice?

(Symbolic representation) Generates exact formulas for

f, f , . . . , f (n) , . . . . This is very memory/time consuming.

Produces enormous formulas. Actually too much information.

Introduction to AD

How do we compute derivatives in practice?

(Symbolic representation) Generates exact formulas for

f, f , . . . , f (n) , . . . . This is very memory/time consuming.

Produces enormous formulas. Actually too much information.

(Finite differences) Generates numerical approximations of the

(x0 )

, based on

value of a derivative, e.g. f (x0 ) f (x0 +h)f

h

f (x0 + h) = f (x0 ) + hf (x0 ) + h2 f (x0 ) + O(h3 ).

Various errors: roundoff, cancellation, discretization. Which h

is optimal? How does the error behave? Cant really handle

high-order derivatives.

Introduction to AD

How do we compute derivatives in practice?

(Symbolic representation) Generates exact formulas for

f, f , . . . , f (n) , . . . . This is very memory/time consuming.

Produces enormous formulas. Actually too much information.

(Finite differences) Generates numerical approximations of the

(x0 )

, based on

value of a derivative, e.g. f (x0 ) f (x0 +h)f

h

f (x0 + h) = f (x0 ) + hf (x0 ) + h2 f (x0 ) + O(h3 ).

Various errors: roundoff, cancellation, discretization. Which h

is optimal? How does the error behave? Cant really handle

high-order derivatives.

(Complex differentiation) A nice trick using complex

extensions: f (x0 ) (f (xh0 +ih)) , where (x + iy) = y.

Avoids cancellation, and gives quadratic approximation, but

requires a complex extension of the function.

Introduction to AD

Automatic differentiation

Generates evaluations (and not formulas) of the derivatives. Based

on a strategy similar to symbolic differentiation, but does not use

placeholders for constants or variables. All intermediate expressions

are evaluated as soon as possible; this saves memory, and removes

the need for later simplification.

Introduction to AD

Automatic differentiation

Generates evaluations (and not formulas) of the derivatives. Based

on a strategy similar to symbolic differentiation, but does not use

placeholders for constants or variables. All intermediate expressions

are evaluated as soon as possible; this saves memory, and removes

the need for later simplification.

Bonus properties

Introduction to AD

Automatic differentiation

Generates evaluations (and not formulas) of the derivatives. Based

on a strategy similar to symbolic differentiation, but does not use

placeholders for constants or variables. All intermediate expressions

are evaluated as soon as possible; this saves memory, and removes

the need for later simplification.

Bonus properties

No discretization errors.

Introduction to AD

Automatic differentiation

Generates evaluations (and not formulas) of the derivatives. Based

on a strategy similar to symbolic differentiation, but does not use

placeholders for constants or variables. All intermediate expressions

are evaluated as soon as possible; this saves memory, and removes

the need for later simplification.

Bonus properties

No discretization errors.

No huge memory consumption.

Introduction to AD

Automatic differentiation

Generates evaluations (and not formulas) of the derivatives. Based

on a strategy similar to symbolic differentiation, but does not use

placeholders for constants or variables. All intermediate expressions

are evaluated as soon as possible; this saves memory, and removes

the need for later simplification.

Bonus properties

No discretization errors.

No huge memory consumption.

No complex tricks.

Introduction to AD

Automatic differentiation

Generates evaluations (and not formulas) of the derivatives. Based

on a strategy similar to symbolic differentiation, but does not use

placeholders for constants or variables. All intermediate expressions

are evaluated as soon as possible; this saves memory, and removes

the need for later simplification.

Bonus properties

No discretization errors.

No huge memory consumption.

No complex tricks.

Very easy to understand.

An effective approach to high-order automatic differentiation is

through the calculus of Taylor series:

f (x) = f0 + f1 (x x0 ) + + fk (x x0 )k + . . . ,

Here we use the notation fk = fk (x0 ) = f (k) (x0 )/k!

An effective approach to high-order automatic differentiation is

through the calculus of Taylor series:

f (x) = f0 + f1 (x x0 ) + + fk (x x0 )k + . . . ,

Here we use the notation fk = fk (x0 ) = f (k) (x0 )/k!

Basic arithmetic

(f + g)k = fk + gk

(f g)k = fk gk

(f g)k =

k

X

(f g)k =

1

g0

fi gki

i=0

k1

X

(f g)i gki

fk

i=0

Proof: (formula for division).

By definition, we have

X

k=0

fk (x x0 )k /

X

k=0

gk (x x0 )k =

X

(f g)k (x x0 )k .

k=0

Proof: (formula for division).

By definition, we have

X

k=0

fk (x x0 )k /

X

k=0

gk (x x0 )k =

X

(f g)k (x x0 )k .

k=0

X

k=0

X

X

k

gk (x x0 )k ,

(f g)k (x x0 )

fk (x x0 ) =

k

k=0

k=0

Proof: (formula for division).

By definition, we have

X

k=0

fk (x x0 )k /

X

k=0

gk (x x0 )k =

X

(f g)k (x x0 )k .

k=0

X

k=0

X

X

k

gk (x x0 )k ,

(f g)k (x x0 )

fk (x x0 ) =

k

k=0

k=0

k1

k

X

X

(f g)i gki + (f g)k g0 .

(f g)i gki =

fk =

i=0

i=0

Proof: (formula for division).

By definition, we have

X

k=0

fk (x x0 )k /

X

k=0

gk (x x0 )k =

X

(f g)k (x x0 )k .

k=0

X

k=0

X

X

k

gk (x x0 )k ,

(f g)k (x x0 )

fk (x x0 ) =

k

k=0

k=0

k1

k

X

X

(f g)i gki + (f g)k g0 .

(f g)i gki =

fk =

i=0

i=0

Constants and the independent variable x are treated as expected:

seen as functions, these have particularly simple Taylor expansions:

x = x0 + 1 (x x0 ) + 0 (x x0 )2 + + 0 (x x0 )k + . . . ,

c =

c + 0 (x x0 ) + 0 (x x0 )2 + + 0 (x x0 )k + . . . .

Constants and the independent variable x are treated as expected:

seen as functions, these have particularly simple Taylor expansions:

x = x0 + 1 (x x0 ) + 0 (x x0 )2 + + 0 (x x0 )k + . . . ,

c =

c + 0 (x x0 ) + 0 (x x0 )2 + + 0 (x x0 )k + . . . .

Taylor coefficients:

f (x0 ) (f0 , f1 , . . . , fk , . . . )

Constants and the independent variable x are treated as expected:

seen as functions, these have particularly simple Taylor expansions:

x = x0 + 1 (x x0 ) + 0 (x x0 )2 + + 0 (x x0 )k + . . . ,

c =

c + 0 (x x0 ) + 0 (x x0 )2 + + 0 (x x0 )k + . . . .

Taylor coefficients:

f (x0 ) (f0 , f1 , . . . , fk , . . . )

Of course, we can perform the underlying scalar computations with

anything else that is suitable. In our applications, we always use

interval arithmetic with directed rounding.

Taylor series AD for standard functions

Given a function g whose Taylor series is known, how do we

compute the Taylor series for, say, eg ?

Taylor series AD for standard functions

Given a function g whose Taylor series is known, how do we

compute the Taylor series for, say, eg ?

Let us formally write

g(x) =

X

k=0

gk (x x0 )

and

g(x)

X

k=0

(eg )k (x x0 )k ,

d g(x)

e

= g (x)eg(x) .

dx

(1)

Taylor series AD for standard functions

Given a function g whose Taylor series is known, how do we

compute the Taylor series for, say, eg ?

Let us formally write

g(x) =

X

k=0

gk (x x0 )

and

g(x)

X

k=0

(eg )k (x x0 )k ,

d g(x)

e

= g (x)eg(x) .

dx

A formal computation gives

(

eg0

g

(e )k = 1 Pk

k

g

i=1 igi (e )ki

(1)

if k = 0,

if k > 0.

More standard functions (k > 0)

(ln g)k =

(ga )k =

(sin g)k =

k1

1X

i(ln g)i gki

gk

k

1

g0

1

g0

1

k

(cos g)k =

i=1

k

X

i=1

k

X

(a + 1)i

1 gi (ga )ki

k

i=1

k

X

1

k

i=1

More standard functions (k > 0)

(ln g)k =

(ga )k =

(sin g)k =

k1

1X

i(ln g)i gki

gk

k

1

g0

1

g0

1

k

(cos g)k =

i=1

k

X

i=1

k

X

(a + 1)i

1 gi (ga )ki

k

i=1

k

X

1

k

i=1

A MATLAB implementation for arbitrary order differentiation:

01

02

03

04

f = inline(fcnName);

x = taylor(x0, order+1, variable);

dx = getDer(f(x), order);

A MATLAB implementation for arbitrary order differentiation:

01

02

03

04

f = inline(fcnName);

x = taylor(x0, order+1, variable);

dx = getDer(f(x), order);

by multiplying it by the proper factorial.

A MATLAB implementation for arbitrary order differentiation:

01

02

03

04

f = inline(fcnName);

x = taylor(x0, order+1, variable);

dx = getDer(f(x), order);

by multiplying it by the proper factorial.

A typical usage is

>> dfx = computeDerivative(exp(sin(exp(cos(x) + 2*x^5))), 1, 1)

dfx =

129.6681309181679

A MATLAB implementation for arbitrary order differentiation:

01

02

03

04

f = inline(fcnName);

x = taylor(x0, order+1, variable);

dx = getDer(f(x), order);

by multiplying it by the proper factorial.

A typical usage is

>> dfx = computeDerivative(exp(sin(exp(cos(x) + 2*x^5))), 1, 1)

dfx =

129.6681309181679

>> df40 = computeDerivative(exp(sin(exp(cos(x) + 2*x^5))), -2, 40)

df40 =

1.4961e+53

df40 inside 1.49[55133619180311623,67056568493631087]E+53

A more practical application is solving non-linear equations.

01

02

03

04

05

06

07

08

09

10

11

12

13

14

f = inline(fcnName);

y = newtonStep(f, x);

while ( abs(x-y) > tol )

x = y;

y = newtonStep(f, x);

end

end

function Nx = newtonStep(f, x)

xx = taylor(x, 2, variable);

fx = f(xx);

Nx = x - getVal(fx)/getDer(fx, 1);

end

A more practical application is solving non-linear equations.

01

02

03

04

05

06

07

08

09

10

11

12

13

14

f = inline(fcnName);

y = newtonStep(f, x);

while ( abs(x-y) > tol )

x = y;

y = newtonStep(f, x);

end

end

function Nx = newtonStep(f, x)

xx = taylor(x, 2, variable);

fx = f(xx);

Nx = x - getVal(fx)/getDer(fx, 1);

end

Note that this function hides the AD from the user: all

input/output is scalar.

Some sample outputs:

>> x = newtonSearch(sin(exp(x) + 1), 1, 1e-10)

x =

0.761549782880894

>> x = newtonSearch(sin(exp(x) + 1), 0, 1e-10)

x =

2.131177121086310

1

0.8

0.6

0.4

0.2

0

0.2

0.4

0.6

0.8

1

0.5

1.5

2.5

Quadrature

Task:

Compute (approximate/enclose) the definite integral

I=

f (x)dx.

a

Quadrature

Task:

Compute (approximate/enclose) the definite integral

I=

f (x)dx.

a

Quadrature

Task:

Compute (approximate/enclose) the definite integral

I=

f (x)dx.

a

Naive approach:

Split the domain of integration into N equally wide subintervals:

we set h = (b a)/N and xi = a + ih, i = 0, . . . , N , and enclose

the integrand via IA.

Quadrature

Task:

Compute (approximate/enclose) the definite integral

I=

f (x)dx.

a

Naive approach:

Split the domain of integration into N equally wide subintervals:

we set h = (b a)/N and xi = a + ih, i = 0, . . . , N , and enclose

the integrand via IA.

This produces the enclosure

Z b

N

X

def

F ([xi1 , xi ]),

f (x)dx Iab (f, N ) = h

a

i=1

Quadrature

Example

Enclose the definite integral

R2

x

2 sin (cos (e ))dx.

Quadrature

Example

Enclose the definite integral

N

100

102

104

106

R2

x

2 sin (cos (e ))dx.

2

I2

(f, N )

[3.36588, 3.36588]

[1.26250, 1.41323]

[1.33791, 1.33942]

[1.33866, 1.33868]

2

w(I2

(f, N ))

6.73177 100

1.50729 101

1.50756 103

1.50758 105

0.8

0.6

0.4

0.2

0

0.2

0.4

0.6

0.8

2

1.5

0.5

0.5

1.5

Quadrature

Taylor series approach:

Generate tighter bounds on the integrand via AD.

Quadrature

Taylor series approach:

Generate tighter bounds on the integrand via AD.

For all x X, we have

f (x) =

n1

X

k=0

n

X

k=0

fk (

x)(x x

)k + fn (x )(x x

)n

fk (

x)(x x

)k + [n , n ]|x x

|n ,

where n = mag Fn (X) fn (

x) .

Quadrature

Taylor series approach:

Generate tighter bounds on the integrand via AD.

For all x X, we have

f (x) =

n1

X

k=0

n

X

k=0

fk (

x)(x x

)k + fn (x )(x x

)n

fk (

x)(x x

)k + [n , n ]|x x

|n ,

where n = mag Fn (X) fn (

x) .

We are now prepared to compute the integral itself:

!

Z x+r X

Z x+r

n

k

n

fk (

x)(x x

) + [n , n ]|x x

| dx

f (x)dx

x

r

x

r

n

X

k=0

k=0

fk (

x)

x dx + [n , n ]

r

|x|n dx.

Quadrature

Continuing the calculation, we see a lot of cancellation:

Z r

Z r

Z x+r

n

X

|x|n dx

xk dx + [n , n ]

f (x)dx

fk (

x)

x

r

n/2

f2k (

x)

k=0

= 2

k=0

k=0

f2k (

x)

n/2

x2k dx + [n , n ]

r 2k+1

2k + 1

+ [n , n ]

|x|n dx

r n+1

n+1

Quadrature

Continuing the calculation, we see a lot of cancellation:

Z r

Z r

Z x+r

n

X

|x|n dx

xk dx + [n , n ]

f (x)dx

fk (

x)

x

r

n/2

f2k (

x)

k=0

k=0

= 2

k=0

f2k (

x)

n/2

x2k dx + [n , n ]

r 2k+1

2k + 1

+ [n , n ]

|x|n dx

r n+1

n+1

Z b

N Z x

N Z xi

i +ri

X

X

f (x)dx

f (x)dx =

f (x)dx =

a

i=1

N

X

i=1

xi1

i=1

n/2

X

k=0

f2k (

xi )

x

i ri

ri2k+1

2k + 1

+ [n,i , n,i ]

rin+1

n+1

Quadrature

Uniform partition:

N

9

12

21

75

2

E2

(f, 6, N )

[0.86325178469, 1.81128961988]

[1.28416304745, 1.39316025451]

[1.33783795371, 1.33950680633]

[1.33866863493, 1.33866878008]

2

w(E2

(f, 6, N ))

9.4804 101

1.0900 101

1.6689 103

1.4514 107

Quadrature

Uniform partition:

N

9

12

21

75

2

E2

(f, 6, N )

[0.86325178469, 1.81128961988]

[1.28416304745, 1.39316025451]

[1.33783795371, 1.33950680633]

[1.33866863493, 1.33866878008]

2

w(E2

(f, 6, N ))

9.4804 101

1.0900 101

1.6689 103

1.4514 107

Adaptive partition:

TOL

101

102

104

108

[1.33229594606, 1.34500942603]

[1.33822575109, 1.33911045235]

[1.33866170207, 1.33867571626]

[1.33866870618, 1.33866870862]

1.2713 102

8.8470 104

1.4014 105

2.4304 109

NTOL

9

12

21

75

Quadrature

Example (A bonus problem)

R8

Compute the integral 0 sin x + ex dx.

Quadrature

Example (A bonus problem)

R8

Compute the integral 0 sin x + ex dx.

A regular MATLAB session:

q =

0.251102722027180

Quadrature

Example (A bonus problem)

R8

Compute the integral 0 sin x + ex dx.

A regular MATLAB session:

q =

0.251102722027180

$$ ./adQuad

Partitions:

CPU time :

Integral :

0 8 4 1e-4

8542

0.52 seconds

0.347[3863144222905,4140198005782]

Quadrature

Example (A bonus problem)

R8

Compute the integral 0 sin x + ex dx.

A regular MATLAB session:

q =

0.251102722027180

$$ ./adQuad

Partitions:

CPU time :

Integral :

0 8 4 1e-4

8542

0.52 seconds

0.347[3863144222905,4140198005782]

$$ ./adQuad

Partitions:

CPU time :

Integral :

0 8 20 1e-10

874

0.45 seconds

0.3474001726[492276,652638]

Limit cycles

Hilberts 16th problem

Determine the number and location of all limit cycles for planar

polynomial ordinary differential equations. H(n) =?

Limit cycles

Hilberts 16th problem

Determine the number and location of all limit cycles for planar

polynomial ordinary differential equations. H(n) =?

This is (probably) a hard problem: not solved even for the

quadratic case. In 1991, Ilyashenko proved that any such system

can have only a finite number of limit cycles.

Limit cycles

Hilberts 16th problem

Determine the number and location of all limit cycles for planar

polynomial ordinary differential equations. H(n) =?

This is (probably) a hard problem: not solved even for the

quadratic case. In 1991, Ilyashenko proved that any such system

can have only a finite number of limit cycles.

Hilberts 16th problem, the weak formulation

Determine the number of limit cycles that can bifurcate from a

perturbation of a planar Hamiltonian system. Z(n + 1, m) =?

Limit cycles

Hilberts 16th problem

Determine the number and location of all limit cycles for planar

polynomial ordinary differential equations. H(n) =?

This is (probably) a hard problem: not solved even for the

quadratic case. In 1991, Ilyashenko proved that any such system

can have only a finite number of limit cycles.

Hilberts 16th problem, the weak formulation

Determine the number of limit cycles that can bifurcate from a

perturbation of a planar Hamiltonian system. Z(n + 1, m) =?

Solved for the quadratic case (2006: Chen, Li, Llibre, Zhang).

Limit cycles

Challenge

Find a suitable Hamiltonian system and perturbation generating

the maximum number of limit cycles.

Limit cycles

Challenge

Find a suitable Hamiltonian system and perturbation generating

the maximum number of limit cycles.

One method to prove the existence of limit cycles bifurcating from

a continuous family of level curves of a Hamiltonian, h H 1 (h),

depending continuously on h, is to study Abelian integrals.

Given a Hamiltonian system and a perturbation,

x = Hy (x, y) + f (x, y)

y = Hx (x, y) + g(x, y),

the Abelian integral, in general multi-valued, is defined as

Z

f (x, y) dy g(x, y) dx.

I(h) =

h

Limit cycles

Challenge

Find a suitable Hamiltonian system and perturbation generating

the maximum number of limit cycles.

One method to prove the existence of limit cycles bifurcating from

a continuous family of level curves of a Hamiltonian, h H 1 (h),

depending continuously on h, is to study Abelian integrals.

Given a Hamiltonian system and a perturbation,

x = Hy (x, y) + f (x, y)

y = Hx (x, y) + g(x, y),

the Abelian integral, in general multi-valued, is defined as

Z

f (x, y) dy g(x, y) dx.

I(h) =

h

Limit cycles

Main theoretical tool

Simple zeros of I(h) correspond to limit cycles bifurcating from

the Hamiltonian system (PoincarePontryagin theorem).

Limit cycles

Main theoretical tool

Simple zeros of I(h) correspond to limit cycles bifurcating from

the Hamiltonian system (PoincarePontryagin theorem).

One hard part is to find suitable Hamiltonians H and perturbations

f, g. Another is to evaluate the Abelian integrals. This is done by

a combination of level set enclosures, and validated quadrature.

Limit cycles

Main theoretical tool

Simple zeros of I(h) correspond to limit cycles bifurcating from

the Hamiltonian system (PoincarePontryagin theorem).

One hard part is to find suitable Hamiltonians H and perturbations

f, g. Another is to evaluate the Abelian integrals. This is done by

a combination of level set enclosures, and validated quadrature.

Let Z(n) := Z(n + 1, n) H(n), Some known results are

Z(2) = 2, Z(3) 12, Z(4) 15, Z(5) 24, Z(6) 35,

Z(7) 49, Z(9) 80, and Z(11) 121.

Limit cycles

Main theoretical tool

Simple zeros of I(h) correspond to limit cycles bifurcating from

the Hamiltonian system (PoincarePontryagin theorem).

One hard part is to find suitable Hamiltonians H and perturbations

f, g. Another is to evaluate the Abelian integrals. This is done by

a combination of level set enclosures, and validated quadrature.

Let Z(n) := Z(n + 1, n) H(n), Some known results are

Z(2) = 2, Z(3) 12, Z(4) 15, Z(5) 24, Z(6) 35,

Z(7) 49, Z(9) 80, and Z(11) 121.

Theorem

Z(5) 27 and Z(7) 53 (Johnson, Tucker, 2009).

H(4) 26 (Johnson, 2010)

Classical numerics

Set-valued numerics

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

produce an enclosure

x [3.1415926535, 3.1415926536]

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

discretisation/rounding errors?

produce an enclosure

x [3.1415926535, 3.1415926536]

discretisation/rounding errors!

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

discretisation/rounding errors?

work required for error estimates

produce an enclosure

x [3.1415926535, 3.1415926536]

discretisation/rounding errors!

rigorous error bounds for free

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

discretisation/rounding errors?

work required for error estimates

two results can be compared

produce an enclosure

x [3.1415926535, 3.1415926536]

discretisation/rounding errors!

rigorous error bounds for free

two results can be intersected

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

discretisation/rounding errors?

work required for error estimates

two results can be compared

not suitable for proofs

produce an enclosure

x [3.1415926535, 3.1415926536]

discretisation/rounding errors!

rigorous error bounds for free

two results can be intersected

can verify existence and uniqueness

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

discretisation/rounding errors?

work required for error estimates

two results can be compared

not suitable for proofs

can only examine finite sets

produce an enclosure

x [3.1415926535, 3.1415926536]

discretisation/rounding errors!

rigorous error bounds for free

two results can be intersected

can verify existence and uniqueness

can examine subdomains

Classical numerics

Set-valued numerics

produce an approximation

x 3.1415926535

discretisation/rounding errors?

work required for error estimates

two results can be compared

not suitable for proofs

can only examine finite sets

hardware support

produce an enclosure

x [3.1415926535, 3.1415926536]

discretisation/rounding errors!

rigorous error bounds for free

two results can be intersected

can verify existence and uniqueness

can examine subdomains

coming soon?

Further study...

Interval Computations Web Page

http://www.cs.utep.edu/interval-comp

Further study...

Interval Computations Web Page

http://www.cs.utep.edu/interval-comp

http://www.ti3.tu-harburg.de/~rump/intlab/

Further study...

Interval Computations Web Page

http://www.cs.utep.edu/interval-comp

http://www.ti3.tu-harburg.de/~rump/intlab/

http://www.xsc.de/

Further study...

Interval Computations Web Page

http://www.cs.utep.edu/interval-comp

http://www.ti3.tu-harburg.de/~rump/intlab/

http://www.xsc.de/

http://www.math.uu.se/~warwick/CAPA/

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