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TUTORIAL

H. T. BANKS and MARIE DAVIDIAN

N. C. STATE UNIVERSITY

MA/ST 810, Fall, 2009

illustrated by examplesInvolves both deterministic and

probabilistic/stochastic/statistical analysis

Includes:

Identifiability

Ill-posedness

Stability

Regularization

Approximation

Reduced order modeling {Proper Orthogonal

Decomposition(POD)/Principal Component Analysis(PCA)}

JOURNALS:

Inverse Problems, Institute of Physics Pub. ,(18 Vol thru 2002)

J. Inverse and Ill-Posed Problems, VSP, (9 Vol thru 2001)

SIAM (J.Control and J.Appl.Math)

BOOKS:

1. G.Anger, Inverse Problems in Differential Equations, Plenum ,N.Y.,1990.

2. H.T.Banks and K.Kunisch, Estimation Techniques for Distributed

Parameter Systems, Birkhauser,Boston,1989.

3. H.T.Banks,M.W.Buksas,and T.Lin, Electromagnetic Material

Interrogation Using Conductive Interfaces and Acoustic Wavefronts, SIAM

FR 21,Philadelphia,2002.

4. J. Baumeister, Stable Solutions of Inverse Problems, Vieweg,Braunschweig,

1987.

5. J.V.Beck,B.Blackwell and C.St.Clair, Inverse Heat Conduction: Ill-posed

3

Problems, Wiley, N.Y.,1985.

Academic,Orlando,1987.

7. C.W.Groetsch, Inverse Problems in the Mathematical Sciences, Vieweg,

Braunschweig,1993.

8. C.W.Groetsch, The Theory of Tikhonov Regularization for Fredholm

Equations of the First Kind, Pitman,London,1984.

9. B.Hoffman, Regularization for Applied Inverse and Ill-posed

Problems,Teubner,Leipzig,1986.

10. A.N.Tikhonov and V.Y.Arsenin, Solutions of Ill-posed Problems, Winston

and Sons,Washington,1977.

11. C.R.Vogel, Computational Methods for Inverse Problems, SIAM FR23,

Philadelphia,2002

FORWARD PROBLEM

vs.

INVERSE PROBLEM

dz

= g (t , z , ), z(t0 ) = z0 , g known,

dt

K

z(t ) R , i.e., z(t ) is a vector

Inverse : Given z(t ) for t t0 , find

5

Mass-spring-dashpot system

d 2x

dx

m

+c

+ kx = F

2

dt

dt

dx

x (0 ) = x 0

(0 ) = v 0

dt

x = equilibrium displacement x

of mass m

m

F

Inverse : Given x(t) for t t0 , v0 , and F, find m, c, and 6k

= displacement of negative charge of

mass m from equilibrium of electronic

cloud center

+M

+

M

d A

dA

m 2 +c

+ k A = QE a (t )

dt

dt

2

Ea(t)

7

Example(mass-spring-dashpot system):

First, rewrite as first order vector system:

x(t )

x0

dz (t )

= A ( ) z (t ) + F (t ), z0 =

z (t ) = dx(t ) ,

dt

v0

dt

0

A ( ) = k

m

1

0

F (t ) =

= k , c

c

F (t )

m

m

m

m

8

Observations : f (t , ) = C z (t , )

dx(t )

Laser vibrometer : f (t , ) = v(t ) =

dt

Observation operator : C =( 0 1)

Proximity probe : f (t , ) = x(t )

Observation operator : C = (1 0)

More likely, discrete ( finite number )

observations :

{ y }

j

n

j =1

where y j f (t j , )

model to observations:

J ( )= j=1 y j f (t j , )

n

part of the solution that we can "observe" or

that we care about in design!

10

Model driven : y j = f (t j , )

Data driven : y j = f (t j , ) + j , j is error

( Depending on the error , may need to

introduce variability into the modeling

and analysis )

11

Model driven : y j = f (t j , )

i ) System Design problem s

a ) design of spring / shock system ( automotive,

"smart " truck seats )

b ) design of thermally conductive epoxies for

use in com puter motherboards

ii ) Nondestructive Evaluation (NDE) problem s

a ) thermal interrogation of conductive structures

b ) eddy current based electromagnetic damage

detection

12

Mass-spring-dashpot system

d 2x

dx

m

+c

+ kx = F

2

dt

dt

dx

x (0 ) = x 0

(0 ) = v 0

dt

m

F

13

GOALS

Design and analysis of thermally conductive

composite adhesives (epoxies and gels filled

with highly conductive particles such as

aluminum, diamond dust, and carbon)

POTENTIAL AND SIGNIFICANCE

Development of enhanced thermally

conductive adhesives for microelectronic

devices,automotive and aeronautical

components

G

G

G u (t , x )

G

G

( x )c p ( x )

= ( k ( x ) u ( t , x ))

t

G

u

for a desired temperature u or flux

= u n

n

on the boundary

14

References:

1) H.T.Banks and K.L.Bihari, Modeling and estimating uncertainty

in parameter estimation, CRSC-TR99-40, NCSU, Dec.,1999;

Inverse Problems 17(2001),1-17.

2) K.L.Bihari, Analysis of Thermal Conductivity in Composite

Adhesives, Ph.D. Thesis, NCSU, August, 2001.

3) H.T.Banks and K.L.Bihari, Analysis of thermal conductivity in

composite adhesives, CRSC-TR01-20, NCSU, August, 2001;

Numerical Functional Analysis and Optimization, Dec.,2002,

to appear.

15

GOALS

Develop fast on-line computational methods

for use with highly sensitive magnetic flux

sensors in detection of subsurface damages

POTENTIAL AND SIGNIFICANCE

Development of portable, real time scanning

devices for damage detection in conductive

materials. Potential for fast scanners for

nondestructive evaluation in aging aircraft,

spacecraft and other structures

determine any voids in the material (characterized by = 0) where

1

A( x, y ) = ( ( x, y ) + i ( x, y ) )( i A( x, y ) )

( x, y )

for ( x, y ) ,

I cs = ( ( x, y ) + i ( x, y ) )( i A( x, y ) ) nda for ( x, y ) cs

cs

16

References:

1) H.T.Banks,M.L.Joyner,B.Wincheski,and W.P.Winfree, Evaluation of material integrity

using reduced order computational methodology, CRSC-TR99-30, NCSU, August, 1999.

2) H.T.Banks,M.L.Joyner,B.Wincheski,and W.P.Winfree, Nondestructive evaluation using

a reduced-order computational methodology, ICASE Tech Rep 2000-10, NASA LaRC,

March 2000; Inverse Problems 16(2000),929-945.

3) H.T.Banks,M.L.Joyner,B.Wincheski,and W.P.Winfree, A reduced order computational

methodology for damage detection in structures, in Nondestructive Evaluation of Ageing

Aircraft, Airports and Aerospace Hardware (A.K.Mal,ed.) SPIE 3994(2000),10-17.

4) H.T.Banks,M.L.Joyner,B.Wincheski,and W.P.Winfree, Electromagnetic interrogation

techniques for damage detection,CRSC-TR01-15,NCSU, June,2001; Proceedings ENDE01

(Kobe, Japan, May,2001), to appear.

5) H.T.Banks,M.L.Joyner,B.Wincheski,and W.P.Winfree, Real time computational

algorithms for eddy current based damage detection, CRSC-TR01-16,NCSU,June,2001;

Inverse Problems, to appear.

6) M.L.Joyner, An Application of a Reduced Order Computational Methodolgy for

Eddy Current Based Nondestructive Evaluation Techniques, Ph.D. Thesis, NCSU,

17

June, 2001.

Many (most!) of examples lead to the introduction of

variability into both the modeling and the analysis!!

(PBPK) modeling in toxicokinetics

ii) Modeling of HIV pathogenesis

18

TCE in Fat Cells

Millions of cells with

varying size, residence

time, vasculature,

geometry:

Axial-dispersion type

adipose tissue compartments

to embody uncertain

physiological heterogeneities

in single organism (rat) =

intra-individual variability

Inter-individual variability treated with parameters (including dispersion

parameters) as random variables estimate distributions from aggregate

data (multiple rat data) which also contains uncertainty (noise)

19

Vv

dCv ( t )

Q

Q

Q

Q

Q

= Qf CB ( t, 2 ) + br Cbr ( t ) + k Ck ( t ) + l Cl ( t ) + m Cm ( t ) + t Ct ( t ) QcCv ( t )

dt

Pbr

Pk

Pl

Pm

Pt

Ca ( t ) = ( QcCv ( t ) + QpCc ( t ) ) ( Qc + Qp Pb )

dCbr ( t )

= Qbr ( Ca ( t ) Cbr ( t ) / Pbr )

dt

DB CB

VB

C

VB B =

vC

sin

r2 sin

r2

Vbr

C V D

VI I = I 2 I

r1

t

1 2CI

CI

1

sin

+

2

+ 0 ( ) B ( ) I BI ( f BCB f I CI ) + IA ( f ACA f I CI )

2

sin

sin

CA VA DA 1 2CA

CA

1

sin

VA

= 2 2

+

r0 sin 2 sin

t

dCk ( t )

= Qk ( Ca ( t ) Ck ( t ) / Pk )

dt

dC ( t )

C (t )

C (t )

C (t )

= Ql Ca ( t ) l vmax l kM + l

Vl l

Pl

Pl

dt

Pl

dC ( t )

Vm m = Qm ( Ca ( t ) Cm ( t ) / Pm )

dt

Plus boundary conditions

dCt ( t )

Vt

= Qt ( Ca ( t ) Ct ( t ) / Pt )

dt

and initial conditions

Vk

References:

1)R.A.Albanese,H.T.Banks,M.V.Evans,and L.K.Potter, PBPK models for the

transport of trichloroethylene in adipose tissue,CRSC-TR01-03,NCSU,Jan.2001;

Bull. Math Biology 64(2002), 97-131

2)H.T.Banks and L.K.Potter,Well-posedness results for a class of toxicokinetic

models,CRSR-TR01-18,NCSU,July,2001; Discrete and Continuous Dynamical

Systems,submitted

3)L.K.Potter,Physiologically based pharmacokinetic models for the systemic

transport of Trichloroethylene, Ph.D. Thesis,NCSU, August, 2001

4)H.T.Banks and L.K. Potter, Model predictions and comparisions for three

Toxicokinetic models for the systemic transport of TCE,CRSC-TR01-23,NCSU,

August,2001; Mathematical and Computer Modeling 35(2002), 1007-1032

5)H.T.Banks and L.K.Potter, Probabilistic methods for addressing uncertainty

and variability in biological models: Application to a toxicokinetic model, CRSCTR02-27,NCSU,Sept.2002; Math. Biosciences, submitted.

21

GOALS

DEVELOPMENT OF DYNAMIC

MODELS INVOLVING INTRAAND INTER-INDIVIDUAL

VARIABILITY TO AID IN

UNDERSTANDING OF

FUNDAMENTAL MECHANISMS

OF INFECTION AND SPREAD

OF DISEASE-AGGREGATE

DATA ACROSS POPULATIONS

POPULATION LEVEL ESTIMATION OF

SPREAD RATES AND EFFICACY IN

TREATMENT PROGRAMS FOR

EXPOSURE

22

dV

= cV (t ) + na A(t ) + nc C (t ) nvtV (t )T (t )

dt

of cells). That is, one should write

dV

= cV (t ) + na A(t )k ( )d + ncC (t ) nvtV (t )T (t )

dt

0

where k is a probability density to be estimated from aggregate

data.

Even if k is given, these systems are nontrivial to simulaterequire

development of fundamental techniques.

23

HIV Model:

V (t ) = cV (t ) + n

A(t )d ( ) + n C (t ) p(V , T )

C

0

0

where C ( t ) = 2 {C ( t ; )} =

C (t ; ) d

( ) , A = acu te cells

V ( t ) = V A ( t ) + V C ( t ), V A ( t ) = 1 {V A ( t ; )} = V A ( t ; ) d 1 ( )

0

2 d elay fro m acu te in fectio n to ch ro n ic in fectio n

T = targ et cells, X = to tal (in fected + u n in fected ) cells

24

References:

1) D. Bortz, R. Guy, J. Hood, K. Kirkpatrick, V. Nguyen, and V. Shimanovich,

Modeling HIV infection dynamics using delay equations, in 6th CRSC Industrial

Math Modeling Workshop for Graduate Students, NCSU(July,2000), CRSC

TR00-24, NCSU, Oct, 2000

2) H. T. Banks, D. M. Bortz, and S. E. Holte, Incorporation of variability into the

modeling of viral delays in HIV infection dynamics, CRSC-TR01-25, Sept, 2001;

Math Biosciences, submitted.

3) H.T.Banks and D.M.Bortz, A parameter sensitivity methodology in the context

of HIV delay equation models, CRSC-TR02-24, August, 2002; J. Math. Biology,

submitted

4) D.M.Bortz, Modeling, Analysis,and Estimation of an In Vitro HIV Infection

Using Functional Differential Equations, Ph. D. Thesis, NCSU, August, 2002.

25

ill-posed!! This concept is difficult to explain in the context

of the problems outlined aboveso we turn to some

exceedingly simple examples to illustrate the ideas behind

well-posedness! Simplest case:

one observation y for f ( ) and need to find preimage

= f ( y ) for a given y

f

f

y

1

Y

26

Well-posedness:

i. Existence

i. Uniqueness

Identifiability

stability of inverse problem

27

y3

f ( ) = 1 2

y2

y1

1 2

2 1

Non-existence:

No 3 such that f (3 ) = y3

Non-uniqueness:

y j = f ( j ) = f ( j ) j = 1, 2

Lack of continuity of inverse map:

y1 y2 small f 1( y1 ) f 1 ( y2 )

= 1 2 small

28

Why not just apply a good numerical algorithm for a

least squares (for example) fit to try to find the best

possible solution???? (Seldom expect zero residual!!)

2

Define J ( ) = y1 f ( )

for a given y1

a solution !!

Iterative methods:

1) Direct search (simplex, Nelder-Mead,)

2) Gradient based (Newton, steepest descent,

conjugate gradient,)

e.g., Newton :

k+1

k 1

k

= [J ( )] J ( )

k

29

k+1

k 1

k

= [J ( )] J ( )

k

For J ( ) = y1 f ( )

, J ( ) = 2( y1 f ( ))( f ( ))

0

1

0

f ( )

0

f ( )

y1

30

algorithms, but is a manifestation of the inherent

ill-posedness of the problem!!

How to fix this is the subject of much research over

the past 40 years!! Among topics are:

explicit(compact

i) constrained optimization

constraint sets)

implicit(Lagrange

multipliers)

a) Tikhonov regularization(1963)

ii) regularization

(compactification, convexification)

b) regularization by discretization

31

Tikhonov regularization

Idea : Problem for J ( ) = y1 f ( ) is ill posed ,

2

J ( ) = y1 f ( ) + 0

2

" appropriately chosen " !!

PRO: When done correctly, provides convexity and compactness

in the problem!

CON: Even when done correctly, it changes the problem and

solutions to the new problems may not be close to those of original!

Moreover, it is not easy to do correctly or even to know if you have

32

done so!!

EXAMPLE:

f ( ) = 1 + sin( ),

ranging from = 0 to

100 thru values 0, .01,...,1.0,...,10,..., 40,...,80, 100,

several values of , 0 , and y1

1) =1, y1 = 1.5, 0 = 0 (tik)*

2) =.5, y1 = .8, 0 = 0 (tik1)

3) =.5, y1 = 1.6 (not in range of f ), 0 = 0 (tik2)*

4) =1, y1 = 1.5, 0 = 1.0

(tik4)

5) = 1, y1 = 1.5, 0 = 1.8

(tik6)*

6) = 1, y1 = 1.5, 0 = .5

7) = 1, y1 = 1.5, 0 = .5

(tik7)*

(tik8)*

( alt / tab )

33

=0

= 0.01

f()

y hat

J () = | yd - f() | + ||

f() = 1+sin( *)

2

2.5

2

1.5

J ()

f()

1.5

0.5

0

-2

0.5

-1

0

-2

-1

34

=0

= 0.1

f()

y hat

2

J () = | yd - f() | + ||

f() = 1+sin( *)

2

2.5

2

1.5

J ()

f()

1.5

0.5

0

-2

0.5

-1

0

-2

-1

35

=0

=1

f()

y hat

2

J () = | yd - f() | + ||

f() = 1+sin( *)

2

5

4

1.5

J ()

f()

0.5

0

-2

-1

0

-2

-1

36

=0

=6

f()

y hat

2

20

1.5

15

J ()

f()

f() = 1+sin( *)

10

0.5

0

-2

J () = | yd - f() | + ||

-1

0

-2

-1

37

=0

= 40

f()

y hat

2

J () = | yd - f() | + ||

f() = 1+sin( *)

2

120

100

1.5

J ()

f()

80

1

60

40

0.5

20

0

-2

-1

0

-2

-1

38

SENSITIVITY

How does f (t, ) = C z(t, ) change with respect to and

how does this affect the effort to minimize

J ( ) = y1 f ( ) ??

2

in [1 ,2 ]

f ()

J() = 0

39

f

z

So w e are interested in

=C

se nsitivity theory:

dz

E xam ple : F or

= g ( t , z , ) , w e find s ( t )

dt

ds ( t ) g

z (t , )

g

satisfies

=

s (t ) +

dt

g

g

w here

(

t

,

z

(

t

,

),

),

=

z

z

g

g

t

z

t

=

(

,

(

,

),

40

APPROXIMATION/COMPUTATIONAL ISSUES

As we have noted , most observations have the form

f (t, ) = C z(t, ),

where z is the solution of an ordinary or partial

differential equation. In general, one cannot obtain

these solutions in closed form even if is given.

Thus one must turn to approximations and

computational solutions.

41

dz

= g(t, z, ),

dt

one can apply finite difference techniques to discretize

the system, obtaining an algebraic system for zkN z(tk )

given by

N

k+1

= g (z , z ,..., z , ).

N

N

0

N

1

N

k

of Gear

42

f ( ) = C z ( )

N

k

N

k

in

J ( ) = j=1 y j f j ( )

N

N

Convergence, preservation of stability,

solutions ???

43

one can introduce finite difference or finite element

approximations.

Example : Finite elements ("linear elements ") in

dispersion equations heat, population dispersal,

molecular diffusion, etc.

u(t, x)

u(t, x)

= (x)

+ F(t, x)

t

x

x

44

u (t , x) =

N

z (t ) ( x)

N

k=1 k

N

k

N N

k k=1

, leading

N

N

1

N

2

N

N

used in f (t , ) = C z (t , ).

N

N N

45

Linear Elements

kN ( x)

x

N

N

xk-1

xkN xk+1

dz N (t )

= A N ( ) z N (t ) + F N (t )

dt

where

A ( ) =

N

( x ) ( x ) j ( x ) dx

N

i

)

46

(dimension ~ 10,000-20,000) approximating

systems!! These can be extremely time

consuming in inverse problem calculations.

So there is great interest in model reduction

techniques that will result in substantial

reduction in time! To illustrate one such

technique (Proper Orthogonal Decomposition),

we return to the eddy current based NDE

example.

47

SUMMARY REMARKS

1. Two classes of problems (model/design driven-no data,

and data driven)

2. In both classes, may need to introduce variability/uncertainty (recall PBPK, HIV examples ) even when

considering simple case of a single individual

3. If design/model driven efforts are successful (recall eddy

current NDE example), most likely will lead to

validation experiments, data, and necessitate development of statistical models

4. There are significant issues, challenges, and

methodology ( well-posedness, regularization,

approximation/computation, model reduction, etc.)

that are important to consider in both classes of

48

problems!

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