# Scientific Computing: An Introductory Survey

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1 Scientific Computing: An Introductory Survey Chapter 3 Linear Least Squares Prof. Michael T. Heath Department of Computer Science University of Illinois at Urbana-Champaign Copyright c Reproduction permitted for noncommercial, educational use only. Michael T. Heath Scientific Computing 1 / 61

2 Outline Least Squares Data Fitting 1 Least Squares Data Fitting 2 3 Michael T. Heath Scientific Computing 2 / 61

3 Method of Least Squares Least Squares Data Fitting Measurement errors are inevitable in observational and experimental sciences Errors can be smoothed out by averaging over many cases, i.e., taking more measurements than are strictly necessary to determine parameters of system Resulting system is overdetermined, so usually there is no exact solution In effect, higher dimensional data are projected into lower dimensional space to suppress irrelevant detail Such projection is most conveniently accomplished by method of least squares Michael T. Heath Scientific Computing 3 / 61

4 Linear Least Squares Least Squares Data Fitting For linear problems, we obtain overdetermined linear system Ax = b, with m n matrix A, m > n System is better written Ax = b, since equality is usually not exactly satisfiable when m > n Least squares solution x minimizes squared Euclidean norm of residual vector r = b Ax, min r 2 x 2 = min b Ax 2 x 2 Michael T. Heath Scientific Computing 4 / 61

5 Data Fitting Least Squares Data Fitting Least Squares Data Fitting Given m data points (t i, y i ), find n-vector x of parameters that gives best fit to model function f(t, x), min x m (y i f(t i, x)) 2 i=1 Problem is linear if function f is linear in components of x, f(t, x) = x 1 φ 1 (t) + x 2 φ 2 (t) + + x n φ n (t) where functions φ j depend only on t Problem can be written in matrix form as Ax = b, with a ij = φ j (t i ) and b i = y i Michael T. Heath Scientific Computing 5 / 61

6 Data Fitting Least Squares Data Fitting Least Squares Data Fitting Polynomial fitting f(t, x) = x 1 + x 2 t + x 3 t x n t n 1 is linear, since polynomial linear in coefficients, though nonlinear in independent variable t Fitting sum of exponentials f(t, x) = x 1 e x 2t + + x n 1 e xnt is example of nonlinear problem For now, we will consider only linear least squares problems Michael T. Heath Scientific Computing 6 / 61

7 Example: Data Fitting Least Squares Data Fitting Fitting quadratic polynomial to five data points gives linear least squares problem 1 t 1 t t 2 t 2 y 1 2 x 1 y 2 Ax = 1 t 3 t 2 3 x 2 = y 3 1 t 4 t 2 4 x 3 y 4 = b 1 t 5 t 2 5 y 5 Matrix whose columns (or rows) are successive powers of independent variable is called Vandermonde matrix Michael T. Heath Scientific Computing 7 / 61

8 Example, continued Least Squares Data Fitting For data t y overdetermined 5 3 linear system is x Ax = x 2 x 3 = = b 2.0 Solution, which we will see later how to compute, is x = [ ] T so approximating polynomial is p(t) = t + 1.4t 2 Michael T. Heath Scientific Computing 8 / 61

9 Example, continued Least Squares Data Fitting Resulting curve and original data points are shown in graph < interactive example > Michael T. Heath Scientific Computing 9 / 61

10 Existence and Uniqueness Existence and Uniqueness Orthogonality Conditioning Linear least squares problem Ax = b always has solution Solution is unique if, and only if, columns of A are linearly independent, i.e., rank(a) = n, where A is m n If rank(a) < n, then A is rank-deficient, and solution of linear least squares problem is not unique For now, we assume A has full column rank n Michael T. Heath Scientific Computing 10 / 61

11 Existence and Uniqueness Orthogonality Conditioning To minimize squared Euclidean norm of residual vector r 2 2 = r T r = (b Ax) T (b Ax) = b T b 2x T A T b + x T A T Ax take derivative with respect to x and set it to 0, 2A T Ax 2A T b = 0 which reduces to n n linear system of normal equations A T Ax = A T b Michael T. Heath Scientific Computing 11 / 61

12 Orthogonality Least Squares Data Fitting Existence and Uniqueness Orthogonality Conditioning Vectors v 1 and v 2 are orthogonal if their inner product is zero, v T 1 v 2 = 0 Space spanned by columns of m n matrix A, span(a) = {Ax : x R n }, is of dimension at most n If m > n, b generally does not lie in span(a), so there is no exact solution to Ax = b Vector y = Ax in span(a) closest to b in 2-norm occurs when residual r = b Ax is orthogonal to span(a), 0 = A T r = A T (b Ax) again giving system of normal equations A T Ax = A T b Michael T. Heath Scientific Computing 12 / 61

13 Orthogonality, continued Existence and Uniqueness Orthogonality Conditioning Geometric relationships among b, r, and span(a) are shown in diagram Michael T. Heath Scientific Computing 13 / 61

14 Orthogonal Projectors Existence and Uniqueness Orthogonality Conditioning Matrix P is orthogonal projector if it is idempotent (P 2 = P ) and symmetric (P T = P ) Orthogonal projector onto orthogonal complement span(p ) is given by P = I P For any vector v, v = (P + (I P )) v = P v + P v For least squares problem Ax = b, if rank(a) = n, then P = A(A T A) 1 A T is orthogonal projector onto span(a), and b = P b + P b = Ax + (b Ax) = y + r Michael T. Heath Scientific Computing 14 / 61

15 Existence and Uniqueness Orthogonality Conditioning Pseudoinverse and Condition Number Nonsquare m n matrix A has no inverse in usual sense If rank(a) = n, pseudoinverse is defined by and condition number by A + = (A T A) 1 A T cond(a) = A 2 A + 2 By convention, cond(a) = if rank(a) < n Just as condition number of square matrix measures closeness to singularity, condition number of rectangular matrix measures closeness to rank deficiency Least squares solution of Ax = b is given by x = A + b Michael T. Heath Scientific Computing 15 / 61

16 Sensitivity and Conditioning Existence and Uniqueness Orthogonality Conditioning Sensitivity of least squares solution to Ax = b depends on b as well as A Define angle θ between b and y = Ax by cos(θ) = y 2 b 2 = Ax 2 b 2 Bound on perturbation x in solution x due to perturbation b in b is given by x 2 x 2 cond(a) 1 b 2 cos(θ) b 2 Michael T. Heath Scientific Computing 16 / 61

17 Existence and Uniqueness Orthogonality Conditioning Sensitivity and Conditioning, contnued Similarly, for perturbation E in matrix A, x 2 x 2 ( [cond(a)] 2 tan(θ) + cond(a) ) E 2 A 2 Condition number of least squares solution is about cond(a) if residual is small, but can be squared or arbitrarily worse for large residual Michael T. Heath Scientific Computing 17 / 61

18 Method If m n matrix A has rank n, then symmetric n n matrix A T A is positive definite, so its Cholesky factorization A T A = LL T can be used to obtain solution x to system of normal equations A T Ax = A T b which has same solution as linear least squares problem Ax = b Normal equations method involves transformations rectangular square triangular Michael T. Heath Scientific Computing 18 / 61

19 Example: Method For polynomial data-fitting example given previously, normal equations method gives A T A = = , A T b = = Michael T. Heath Scientific Computing 19 / 61

20 Example, continued Cholesky factorization of symmetric positive definite matrix A T A gives A T A = = = LL T Solving lower triangular system Lz = A T b by forward-substitution gives z = [ ] T Solving upper triangular system L T x = z by back-substitution gives x = [ ] T Michael T. Heath Scientific Computing 20 / 61

21 Shortcomings of Information can be lost in forming A T A and A T b For example, take 1 1 A = ɛ 0 0 ɛ where ɛ is positive number smaller than ɛ mach Then in floating-point arithmetic [ ] A T 1 + ɛ 2 1 A = ɛ 2 = which is singular [ ] Sensitivity of solution is also worsened, since cond(a T A) = [cond(a)] 2 Michael T. Heath Scientific Computing 21 / 61

22 Augmented System Method Definition of residual together with orthogonality requirement give (m + n) (m + n) augmented system [ ] [ ] [ ] I A r b A T = O x 0 Augmented system is not positive definite, is larger than original system, and requires storing two copies of A But it allows greater freedom in choosing pivots in computing LDL T or LU factorization Michael T. Heath Scientific Computing 22 / 61

23 Augmented System Method, continued Introducing scaling parameter α gives system [ ] [ ] [ ] αi A r/α b A T = O x 0 which allows control over relative weights of two subsystems in choosing pivots Reasonable rule of thumb is to take α = max a ij /1000 i,j Augmented system is sometimes useful, but is far from ideal in work and storage required Michael T. Heath Scientific Computing 23 / 61

24 Orthogonal Transformations We seek alternative method that avoids numerical difficulties of normal equations We need numerically robust transformation that produces easier problem without changing solution What kind of transformation leaves least squares solution unchanged? Square matrix Q is orthogonal if Q T Q = I Multiplication of vector by orthogonal matrix preserves Euclidean norm Qv 2 2 = (Qv) T Qv = v T Q T Qv = v T v = v 2 2 Thus, multiplying both sides of least squares problem by orthogonal matrix does not change its solution Michael T. Heath Scientific Computing 24 / 61

25 Triangular Least Squares Problems As with square linear systems, suitable target in simplifying least squares problems is triangular form Upper triangular overdetermined (m > n) least squares problem has form [ ] [ ] R x O b1 = where R is n n upper triangular and b is partitioned similarly b 2 Residual is r 2 2 = b 1 Rx b Michael T. Heath Scientific Computing 25 / 61

26 Triangular Least Squares Problems, continued We have no control over second term, b 2 2 2, but first term becomes zero if x satisfies n n triangular system Rx = b 1 which can be solved by back-substitution Resulting x is least squares solution, and minimum sum of squares is r 2 2 = b So our strategy is to transform general least squares problem to triangular form using orthogonal transformation so that least squares solution is preserved Michael T. Heath Scientific Computing 26 / 61

27 QR Factorization Given m n matrix A, with m > n, we seek m m orthogonal matrix Q such that [ ] R A = Q O where R is n n and upper triangular Linear least squares problem Ax = b is then transformed into triangular least squares problem [ ] [ ] Q T R Ax = x O c1 = = Q T b which has same solution, since [ ] r 2 2 = b Ax 2 R 2 = b Q x 2 2 = Q T b O c 2 [ ] R x 2 2 O Michael T. Heath Scientific Computing 27 / 61

28 Orthogonal Bases If we partition m m orthogonal matrix Q = [Q 1 Q 2 ], where Q 1 is m n, then [ ] [ ] R R A = Q = [Q O 1 Q 2 ] = Q O 1 R is called reduced QR factorization of A Columns of Q 1 are orthonormal basis for span(a), and columns of Q 2 are orthonormal basis for span(a) Q 1 Q T 1 is orthogonal projector onto span(a) Solution to least squares problem Ax = b is given by solution to square system Q T 1 Ax = Rx = c 1 = Q T 1 b Michael T. Heath Scientific Computing 28 / 61

29 Computing QR Factorization To compute QR factorization of m n matrix A, with m > n, we annihilate subdiagonal entries of successive columns of A, eventually reaching upper triangular form Similar to LU factorization by Gaussian elimination, but use orthogonal transformations instead of elementary elimination matrices Possible methods include Householder transformations Givens rotations Gram-Schmidt orthogonalization Michael T. Heath Scientific Computing 29 / 61

30 Householder Transformations Householder transformation has form H = I 2 vvt v T v for nonzero vector v H is orthogonal and symmetric: H = H T = H 1 Given vector a, we want to choose v so that α Ha = = α = αe 1 Substituting into formula for H, we can take v = a αe 1 and α = ± a 2, with sign chosen to avoid cancellation Michael T. Heath Scientific Computing 30 / 61

31 Example: Householder Transformation If a = [ ] T, then we take α v = a αe 1 = 1 α 0 = where α = ± a 2 = ±3 Since a 1 is positive, we choose negative sign for α to avoid cancellation, so v = 1 0 = To confirm that transformation works, 2 Ha = a 2 vt a v T v v = = < interactive example > Michael T. Heath Scientific Computing 31 / 61

32 Householder QR Factorization To compute QR factorization of A, use Householder transformations to annihilate subdiagonal entries of each successive column Each Householder transformation is applied to entire matrix, but does not affect prior columns, so zeros are preserved In applying Householder transformation H to arbitrary vector u, ) ( ) Hu = (I 2 vvt v T u = u 2 vt u v v T v v which is much cheaper than general matrix-vector multiplication and requires only vector v, not full matrix H Michael T. Heath Scientific Computing 32 / 61

33 Householder QR Factorization, continued Process just described produces factorization [ ] R H n H 1 A = O where R is n n and upper triangular [ ] R If Q = H 1 H n, then A = Q O To preserve solution of linear least squares problem, right-hand side b is transformed by same sequence of Householder transformations [ ] R Then solve triangular least squares problem x O = Q T b Michael T. Heath Scientific Computing 33 / 61

34 Householder QR Factorization, continued For solving linear least squares problem, product Q of Householder transformations need not be formed explicitly R can be stored in upper triangle of array initially containing A Householder vectors v can be stored in (now zero) lower triangular portion of A (almost) Householder transformations most easily applied in this form anyway Michael T. Heath Scientific Computing 34 / 61

35 Example: Householder QR Factorization For polynomial data-fitting example given previously, with A = , b = Householder vector v 1 for annihilating subdiagonal entries of first column of A is v 1 = = Michael T. Heath Scientific Computing 35 / 61

36 Example, continued Applying resulting Householder transformation H 1 yields transformed matrix and right-hand side H 1 A = , H b = Householder vector v 2 for annihilating subdiagonal entries of second column of H 1 A is v 2 = = Michael T. Heath Scientific Computing 36 / 61

37 Example, continued Applying resulting Householder transformation H 2 yields H 2 H 1 A = , H H 1 b = Householder vector v 3 for annihilating subdiagonal entries of third column of H 2 H 1 A is v 3 = = Michael T. Heath Scientific Computing 37 / 61

38 Example, continued Applying resulting Householder transformation H 3 yields H 3 H 2 H 1 A = , H H 2 H 1 b = Now solve upper triangular system Rx = c 1 by back-substitution to obtain x = [ ] T < interactive example > Michael T. Heath Scientific Computing 38 / 61

39 Givens Rotations Givens rotations introduce zeros one at a time Given vector [ a 1 ] T a 2, choose scalars c and s so that [ ] [ ] [ ] c s a1 α = s c 0 a 2 with c 2 + s 2 = 1, or equivalently, α = a a2 2 Previous equation can be rewritten [ ] [ ] [ ] a1 a 2 c α = a 2 a 1 s 0 Gaussian elimination yields triangular system [ ] [ ] [ ] a1 a 2 c α 0 a 1 a 2 2 /a = 1 s αa 2 /a 1 Michael T. Heath Scientific Computing 39 / 61

40 Givens Rotations, continued Back-substitution then gives s = αa 2 a a2 2 and c = αa 1 a a2 2 Finally, c 2 + s 2 = 1, or α = a a2 2, implies c = a 1 a a 2 2 and s = a 2 a a 2 2 Michael T. Heath Scientific Computing 40 / 61

41 Example: Givens Rotation Let a = [ 4 3 ] T To annihilate second entry we compute cosine and sine c = a 1 a a 2 2 = 4 5 = 0.8 and s = a 2 a a 2 2 = 3 5 = 0.6 Rotation is then given by [ ] c s G = = s c [ ] To confirm that rotation works, [ ] [ ] Ga = = [ ] 5 0 Michael T. Heath Scientific Computing 41 / 61

42 Givens QR Factorization More generally, to annihilate selected component of vector in n dimensions, rotate target component with another component a 1 a 1 0 c 0 s 0 a 2 α s 0 c a 3 a 4 a 5 = a 3 0 a 5 By systematically annihilating successive entries, we can reduce matrix to upper triangular form using sequence of Givens rotations Each rotation is orthogonal, so their product is orthogonal, producing QR factorization Michael T. Heath Scientific Computing 42 / 61

43 Givens QR Factorization Straightforward implementation of Givens method requires about 50% more work than Householder method, and also requires more storage, since each rotation requires two numbers, c and s, to define it These disadvantages can be overcome, but requires more complicated implementation Givens can be advantageous for computing QR factorization when many entries of matrix are already zero, since those annihilations can then be skipped < interactive example > Michael T. Heath Scientific Computing 43 / 61

44 Gram-Schmidt Orthogonalization Given vectors a 1 and a 2, we seek orthonormal vectors q 1 and q 2 having same span This can be accomplished by subtracting from second vector its projection onto first vector and normalizing both resulting vectors, as shown in diagram < interactive example > Michael T. Heath Scientific Computing 44 / 61

45 Gram-Schmidt Orthogonalization Process can be extended to any number of vectors a 1,..., a k, orthogonalizing each successive vector against all preceding ones, giving classical Gram-Schmidt procedure for k = 1 to n q k = a k for j = 1 to k 1 r jk = q T j a k q k = q k r jk q j end r kk = q k 2 q k = q k /r kk end Resulting q k and r jk form reduced QR factorization of A Michael T. Heath Scientific Computing 45 / 61

46 Modified Gram-Schmidt Classical Gram-Schmidt procedure often suffers loss of orthogonality in finite-precision Also, separate storage is required for A, Q, and R, since original a k are needed in inner loop, so q k cannot overwrite columns of A Both deficiencies are improved by modified Gram-Schmidt procedure, with each vector orthogonalized in turn against all subsequent vectors, so q k can overwrite a k Michael T. Heath Scientific Computing 46 / 61

47 Modified Gram-Schmidt QR Factorization Modified Gram-Schmidt algorithm for k = 1 to n r kk = a k 2 q k = a k /r kk for j = k + 1 to n r kj = q T k a j a j = a j r kj q k end end < interactive example > Michael T. Heath Scientific Computing 47 / 61

48 Rank Deficiency If rank(a) < n, then QR factorization still exists, but yields singular upper triangular factor R, and multiple vectors x give minimum residual norm Common practice selects minimum residual solution x having smallest norm Can be computed by QR factorization with column pivoting or by singular value decomposition () Rank of matrix is often not clear cut in practice, so relative tolerance is used to determine rank Michael T. Heath Scientific Computing 48 / 61

49 Example: Near Rank Deficiency Consider 3 2 matrix A = Computing QR factorization, [ ] R = R is extremely close to singular (exactly singular to 3-digit accuracy of problem statement) If R is used to solve linear least squares problem, result is highly sensitive to perturbations in right-hand side For practical purposes, rank(a) = 1 rather than 2, because columns are nearly linearly dependent Michael T. Heath Scientific Computing 49 / 61

50 QR with Column Pivoting Instead of processing columns in natural order, select for reduction at each stage column of remaining unreduced submatrix having maximum Euclidean norm If rank(a) = k < n, then after k steps, norms of remaining unreduced columns will be zero (or negligible in finite-precision arithmetic) below row k Yields orthogonal factorization of form [ ] Q T R S AP = O O where R is k k, upper triangular, and nonsingular, and permutation matrix P performs column interchanges Michael T. Heath Scientific Computing 50 / 61

51 QR with Column Pivoting, continued Basic solution to least squares problem Ax = b can now be computed by solving triangular system Rz = c 1, where c 1 contains first k components of Q T b, and then taking [ ] z x = P 0 Minimum-norm solution can be computed, if desired, at expense of additional processing to annihilate S rank(a) is usually unknown, so rank is determined by monitoring norms of remaining unreduced columns and terminating factorization when maximum value falls below chosen tolerance < interactive example > Michael T. Heath Scientific Computing 51 / 61

52 Singular Value Decomposition Singular value decomposition () of m n matrix A has form A = UΣV T where U is m m orthogonal matrix, V is n n orthogonal matrix, and Σ is m n diagonal matrix, with { 0 for i j σ ij = σ i 0 for i = j Diagonal entries σ i, called singular values of A, are usually ordered so that σ 1 σ 2 σ n Columns u i of U and v i of V are called left and right singular vectors Michael T. Heath Scientific Computing 52 / 61

53 Example: Least Squares Data Fitting of A = is given by UΣV T = < interactive example > Michael T. Heath Scientific Computing 53 / 61

54 Applications of Minimum norm solution to Ax = b is given by x = σ i 0 u T i b v i σ i For ill-conditioned or rank deficient problems, small singular values can be omitted from summation to stabilize solution Euclidean matrix norm : A 2 = σ max Euclidean condition number of matrix : cond(a) = σ max σ min Rank of matrix : number of nonzero singular values Michael T. Heath Scientific Computing 54 / 61

55 Pseudoinverse Least Squares Data Fitting Define pseudoinverse of scalar σ to be 1/σ if σ 0, zero otherwise Define pseudoinverse of (possibly rectangular) diagonal matrix by transposing and taking scalar pseudoinverse of each entry Then pseudoinverse of general real m n matrix A is given by A + = V Σ + U T Pseudoinverse always exists whether or not matrix is square or has full rank If A is square and nonsingular, then A + = A 1 In all cases, minimum-norm solution to Ax = b is given by x = A + b Michael T. Heath Scientific Computing 55 / 61

56 Orthogonal Bases of matrix, A = UΣV T, provides orthogonal bases for subspaces relevant to A Columns of U corresponding to nonzero singular values form orthonormal basis for span(a) Remaining columns of U form orthonormal basis for orthogonal complement span(a) Columns of V corresponding to zero singular values form orthonormal basis for null space of A Remaining columns of V form orthonormal basis for orthogonal complement of null space of A Michael T. Heath Scientific Computing 56 / 61

57 Lower-Rank Matrix Approximation Another way to write is A = UΣV T = σ 1 E 1 + σ 2 E σ n E n with E i = u i v T i E i has rank 1 and can be stored using only m + n storage locations Product E i x can be computed using only m + n multiplications Condensed approximation to A is obtained by omitting from summation terms corresponding to small singular values Approximation using k largest singular values is closest matrix of rank k to A Approximation is useful in image processing, data compression, information retrieval, cryptography, etc. < interactive example > Michael T. Heath Scientific Computing 57 / 61

58 Total Least Squares Ordinary least squares is applicable when right-hand side b is subject to random error but matrix A is known accurately When all data, including A, are subject to error, then total least squares is more appropriate Total least squares minimizes orthogonal distances, rather than vertical distances, between model and data Total least squares solution can be computed from of [A, b] Michael T. Heath Scientific Computing 58 / 61

59 Comparison of Methods Forming normal equations matrix A T A requires about n 2 m/2 multiplications, and solving resulting symmetric linear system requires about n 3 /6 multiplications Solving least squares problem using Householder QR factorization requires about mn 2 n 3 /3 multiplications If m n, both methods require about same amount of work If m n, Householder QR requires about twice as much work as normal equations Cost of is proportional to mn 2 + n 3, with proportionality constant ranging from 4 to 10, depending on algorithm used Michael T. Heath Scientific Computing 59 / 61

60 Comparison of Methods, continued Normal equations method produces solution whose relative error is proportional to [cond(a)] 2 Required Cholesky factorization can be expected to break down if cond(a) 1/ ɛ mach or worse Householder method produces solution whose relative error is proportional to cond(a) + r 2 [cond(a)] 2 which is best possible, since this is inherent sensitivity of solution to least squares problem Householder method can be expected to break down (in back-substitution phase) only if cond(a) 1/ɛ mach or worse Michael T. Heath Scientific Computing 60 / 61

61 Comparison of Methods, continued Householder is more accurate and more broadly applicable than normal equations These advantages may not be worth additional cost, however, when problem is sufficiently well conditioned that normal equations provide sufficient accuracy For rank-deficient or nearly rank-deficient problems, Householder with column pivoting can produce useful solution when normal equations method fails outright is even more robust and reliable than Householder, but substantially more expensive Michael T. Heath Scientific Computing 61 / 61

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