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Strathprints Institutional Repository Higham, D.J. (2005) Spectral reordering of a range-dependent weighted random graph. IMA Journal of Numerical Analysis, 25. pp. 443-457. ISSN 0272-4979 Strathprints is designed to allow users to access the research output of the University of Strathclyde. Copyright c and Moral Rights for the papers on this site are retained by the individual authors and/or other copyright owners. You may not engage in further distribution of the material for any profitmaking activities or any commercial gain. You may freely distribute both the url (http:// strathprints.strath.ac.uk/) and the content of this paper for research or study, educational, or not-for-profit purposes without prior permission or charge. Any correspondence concerning this service should be sent to Strathprints administrator: mailto:[email protected] http://strathprints.strath.ac.uk/

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  • Strathprints Institutional Repository

    Higham, D.J. (2005) Spectral reordering of a range-dependent weighted random graph. IMA Journalof Numerical Analysis, 25. pp. 443-457. ISSN 0272-4979

    Strathprints is designed to allow users to access the research output of the University of Strathclyde.Copyright c© and Moral Rights for the papers on this site are retained by the individual authorsand/or other copyright owners. You may not engage in further distribution of the material for anyprofitmaking activities or any commercial gain. You may freely distribute both the url (http://strathprints.strath.ac.uk/) and the content of this paper for research or study, educational, ornot-for-profit purposes without prior permission or charge.

    Any correspondence concerning this service should be sent to Strathprints administrator:mailto:[email protected]

    http://strathprints.strath.ac.uk/

    http://strathprints.strath.ac.uk/http://strathprints.strath.ac.uk/mailto:[email protected]://strathprints.strath.ac.uk/

  • Higham, D. J. (2005) Spectral reordering of a range-dependent weighted random graph. The Institute of Mathematics and Its Applications (IMA) Journal of Numerical Analysis, 25. pp. 443-457. ISSN 0272-4979 http://eprints.cdlr.strath.ac.uk/159/ This is an author-produced version of a paper published in The IMA Journal of Numerical Analysis, 25. pp. 443-457. ISSN 0272-4979. This version has been peer-reviewed, but does not include the final publisher proof corrections, published layout, or pagination. Strathprints is designed to allow users to access the research output of the University of Strathclyde. Copyright © and Moral Rights for the papers on this site are retained by the individual authors and/or other copyright owners. You may not engage in further distribution of the material for any profitmaking activities or any commercial gain. You may freely distribute both the url (http://eprints.cdlr.strath.ac.uk) and the content of this paper for research or study, educational, or not-for-profit purposes without prior permission or charge. You may freely distribute the url (http://eprints.cdlr.strath.ac.uk) of the Strathprints website. Any correspondence concerning this service should be sent to The Strathprints Administrator: [email protected]

    http://eprints.cdlr.strath.ac.uk/159/https://nemo.strath.ac.uk/exchweb/bin/redir.asp?URL=http://eprints.cdlr.strath.ac.uk

  • Spectral Reordering of a Range-Dependent

    Weighted Random Graph

    Desmond J. Higham∗

    July 6, 2004

    Abstract

    Grindrod [Range-dependent random graphs and their application tomodeling large small-world proteome datasets, Physical Review E, 66, 2002]posed the problem of reordering a range-dependent random graph andshowed that it is relevant to the analysis of datasets from bioinformatics.Reordering under a random graph hypothesis can be regarded as an ex-tension of clustering and fits into the general area of datamining. Here, weconsider a generalization of Grindrod’s model and show how an existingspectral reordering algorithm that has arisen in a number of areas maybe interpreted from a maximum likelihood range-dependent random graphviewpoint. Looked at this way, the spectral algorithm, which uses eigen-vector information from the graph Laplacian, is found to be automaticallytuned to an exponential edge density. The connection is precise for optimalreorderings, but is weaker when approximate reorderings are computed viarelaxation. We illustrate the performance of the spectral algorithm in theweighted random graph context, and give experimental evidence that itcan be successful for other edge densities. We conclude by applying thealgorithm to a dataset from the biological literature that describes corticalconnectivity in the cat brain.

    keywords: bioinformatics, cortical connectivity, clustering, functional mag-netic resonance imaging of the brain, genome datasets, Laplacian, maximumlikelihood, small world networks, sparse matrix, two-sum.

    AMS: 65F50, 68R10

    ∗Department of Mathematics, University of Strathclyde, Glasgow G1 1XH, UK. Supportedby a Research Fellowship from the Royal Society of Edinburgh/Scottish Executive Educationand Lifelong Learning Department and by EPSRC grant GR/S62383/01.

    1

  • 1 Background

    Grindrod [8, 9] recently defined a new class of range-dependent random graphsthat generalize the Watts/Strogatz small world framework [14, 19] and have greatpotential as models for interaction networks in bioinformatics. Take nodes la-belled v1, v2, . . . , vN and suppose that an edge connecting vi to vj exists withindependent probability pij := g(|i − j|), for some suitable function g. Equiva-lently, the adjacency matrix A ∈ RN×N has aij = 1 with probability g(|i − j|)and aij = 0 otherwise. In this framework there is an underlying ordering of thenodes, and the edge probabilities are functions of the “lengths” of the edges. Intypical small world networks, short range connections (|i − j| small) are muchmore frequent than long range connections (|i− j| large) and hence range depen-dent random graph models where g(k) decays rapidly as k → ∞ are of interest.Grindrod suggested edge probabilities of the form g(k) = αβk−1, for α, β ∈ (0, 1),and showed how various characteristics, such as the expected vertex degree, areeasily derived. He also gave experimental evidence that these networks capturethe connectivity structure seen in proteome interaction data.

    In addition to providing a model for interaction data, Grindrod’s work alsosuggested a fascinating inverse problem for extracting structural information.Given a network, that is, a set of nodes with all connections specified, how dowe reorder the nodes so that any bias towards short range connections becomesapparent? In other words, how do we reorder a seemingly arbitrary networkinto one where the short-range/long-range connectivity patterns are revealed?Extracting this information is akin to, but more general than, clustering. In thebioinformatics context a suitable reordering reveals functional relationships andmay drive further data collection. It gives answers to questions like:

    • Which other genes/proteins behave like gene/protein X?

    • What are the most likely false positives/false negatives in the data?

    • Should a weakly observed interaction be classified as true or false?

    A useful reordering algorithm must be robust with respect to erroneous data,including outliers—this rules out many methods from deterministic graph theoryand sparse matrix computations.

    In [10], we examined the potential of three sparse matrix reordering algorithmsfor unravelling random graphs. Here, we look at the most promising of these,spectral reordering, in the more flexible and general context of weighted edges.

    The next section defines the general undirected range-dependent graph modelin the case where the edge weights are drawn from continuous distributions. Insection 2.1 we specify the inverse problem in maximum likelihood form, and revealits connection to the minimum two-sum reordering problem. Section 2.2 dealswith relaxed versions of these problems; here we find that the precise equivalence

    2

  • of the problems is lost. Section 3 shows how the theory carries through to thecase where edge weights are drawn from discrete distributions, and also to thecase of directed graphs. In section 4 we use a simulation approach to test theresults on a range of graphs, and in section 5 we apply the reordering algorithmto a dataset arising from a biological application.

    2 Continuous Weights

    In this work we extend Grindrod’s model to the case of an ordered graph withweighted edges. This allows for interaction data where, instead of “yes” or “no”quantification of similarity, there is a range of possible values, a generalizationthat is relevant to bioinformaticians, [1, 3, 5], and other bioscientists [11, 15]. Fordefiniteness, we begin with undirected graphs and continuously weighted edges.We take the edge weights to be independent, non-negative, continuous randomvariables with range-dependent density. We remark that, in general, this leadsto non-sparse networks. Our formal definition is as follows.

    Definition 2.1 Given a set of edge density functions {f [k](x)}N−1k=1 , with f [k](x) =0 for x < 0, the corresponding continuously weighted undirected range-dependentrandom graph has nodes ordered 1, 2, 3, . . . , N with independent edge weights{wij}i

  • Definition 2.2 Given an instance of a C-Renga with edge densities {f [k](x)}N−1k=1 ,but with the nodes in arbitrary order, a maximum likelihood reordering p ∈ Psolves

    maxp∈P

    i

  • 2.2 Relaxed Reordering

    For a large system, it is not feasible to examine all permutations p ∈ P in anattempt to optimize in (1) or (2). Grindrod [8] outlined a heuristic iterativealgorithm that works directly with permutation vectors. Although the details ofthe algorithm were not given, impressive results were obtained on synthetic andreal-life data.

    Generalizing the approach in [10] we may investigate an alternative algorithmbased on relaxing the problem to the continuous realm, where Lagrange multi-pliers can be exploited. This relaxation idea has proved successful for a numberof applications in clustering, partitioning and datamining, [2, 4, 7, 17]. In orderto define the relaxation process, we must also assume that the edge density ex-pressions {f [k](x)}N−1k=1 continue to make sense when k is a positive real number.(We note that this is the case for the exponential distribution in Theorem 2.1.)In the following, e denotes the vector in RN with all entries equal to one, and‖ · ‖2 denotes the Euclidean norm.

    Definition 2.4 Given an instance of a C-Renga with edge densities {f [k](x)}N−1k=1 ,but with the nodes in arbitrary order, a relaxed maximum likelihood reorderingy ∈ RN solves

    maxy∈RN , ‖y‖2=1, yT e=0

    i

  • finding the next smallest eigenvalue of D−W and letting y be the correspondingnormalized eigenvector. Computing a relaxed solution y and projecting back toa permutation p satisfying (6), the key idea of [4], is what we mean by spectralreordering. The vector y is often referred to as the Fiedler vector of W , and wenote that special purpose software is available for its computation, [13].

    Theorem 2.1 shows that the discrete formulations of maximum likelihood re-ordering (1) and minimum two-sum reordering (2) are equivalent, under f [k](x) =k2e−k

    2x. We now give two simple examples to show that this equivalence is lostunder relaxation. The effect arises because the second summation inside the minin (3) becomes significant.

    Example 1 Consider the case

    W =

    0 1 α1 0 1α 1 0

    , (7)

    where α > 0 is a parameter. The eigenvalue/eigenvector pairs of D −W may bewritten {λi, vi}, where

    λ1 = 0, λ2 = 1 + 2α, λ3 = 3

    and

    v1 =1√3

    111

    , v2 =

    1√2

    −101

    , v3 =

    1√6

    1−2

    1

    .

    It follows that for 0 < α < 1, λ2 is the second smallest eigenvalue, and therelaxed minimum two-sum reordering is found by taking y = v2. Applying (6),this projects to the permutation [1, 2, 3]T . It is clear that this is a true minimumtwo-sum reordering (2). For α > 1, λ3 is the second smallest eigenvalue of D−W ,so y = v3 gives the relaxed minimum two-sum reordering. Whichever way tiesare broken in taking the projection (6), this corresponds to moving α in (7) awayfrom the corner, which solves the discrete problem (2). However, because y = v3does not have distinct components, it cannot possibly be a relaxed maximumlikelihood reordering, (4), under the exponential distribution in Theorem 2.1.

    Example 2 To examine a less pathological case in practice, we perturb Ex-ample 1 to

    W =

    0 1.1 21.1 0 12 1 0

    . (8)

    MATLAB returned the permutation [2, 1, 3]T for the projected version of therelaxed minimum two-sum reordering. (This is a valid solution to the discrete

    6

  • problems (1) and (2).) To compute a relaxed maximum likelihood reordering, weminimized the negative log likelihood

    i

  • for any constant C (independent of k).

    Proof. The result can be proved in a similar manner to Theorem 2.1.We note that, given the data {wij}, a suitable density function for Theorem 2.2

    can be constructed as

    f [k](x) =

    e−k2x, 0 ≤ x ≤ maxi

  • Definition 3.3 Given an instance of a D-Renga with possible edge weights {mr}Lr=1and edge probabilities {f [k]r }Lr=1, but with the nodes in arbitrary order, and lettingwij = skij for i < j, a relaxed maximum likelihood reordering y ∈ RN solves

    maxy∈RN , ‖y‖2=1, yT e=0

    i

  • When computing with the algorithm and visualizing the results, it is naturalto work with inverses of reordering permutations. Letting p−1 ∈ P denote theinverse of p ∈ P, so that p−1pk = k and pp−1k = k, we note the identity

    i,j

    (pi − pj)2wij =∑

    i,j

    (i − j)2wp−1i p−1j , for any p ∈ P .

    It follows that a reordering p in the sense of (2) may be regarded as replacing thematrix W by a new matrix whose i, jth entry is wp−1i ,p

    −1

    j. We also note that the

    MATLAB function sort directly computes the inverse, p−1, of a p satisfying (6).For convenience, we use hats to denote permutations that represent inverses ofreorderings, so p̂ corresponds to p−1.

    In Figure 2 we illustrate the spectral reordering algorithm on a C-Renga. Weset N = 20 and generated weights aij for i < j as samples from a pseudo-randomnumber generator using an exponential distribution with parameter (i−j)2. FromTheorem 2.1, this is the natural range-dependency for the two-sum objectivefunction. The upper left-hand picture shows the 20×20 symmetric weight matrix,M , using a grey-scale. The upper right-hand picture shows a shuffled version ofthis matrix. Here, a symmetric row and column permutation was applied—inother words, the nodes in the graph were swapped—using a permutation vectorq̂ ∈ P. The resulting W , where wij = abqi,bqj , is the data matrix to which thealgorithm was applied2. We computed the eigenvector y corresponding to thesecond smallest eigenvalue of the Laplacian, and used this to induce the inversep̂ of a permutation p ∈ P satisfying (6). Applying this permutation to theshuffled matrix produced the matrix with entries wbpi,bpj shown in the lower left-hand picture. Comparing the two left-hand pictures, we see that the algorithmhas successfully moved the large weights towards the diagonal (that is, associatedthem with short-range edges), although it has not recovered the original matrixprecisely. In the lower right-hand picture we compare the arbitrary shufflingthat we used to generate the data matrix with the unshuffling computed by thealgorithm. To do this we plot the vector {q̂bpk}Nk=1. If the unshuffling were exactthis would give points on a straight line of slope ±1. We see that the algorithmhas done a reasonable job of reverse engineering the shuffle. Nodes that wereneighbors in the original C-Renga are no more than two places apart in thecomputed solution. It is interesting to note that while p does a good job ofunshuffling q, the converse is not true. We have

    {q̂bpk} =[

    19 20 18 17 16 15 14 13 11 12 9 10 8 7 6 5 4 2 3 1],

    {p̂bqk} =[

    17 12 6 7 11 3 10 15 19 13 4 2 5 16 8 14 1 20 9 18].

    2Because node reordering represents a similarity transformation of the graph Laplacian,the spectral algorithm would give the same solution (modulo tie-breaks) on the original andshuffled graphs. However, for the purpose of visualization we find it natural to display theshuffled version.

    10

  • In our context it is the ordering of q̂bpk that matters—the task is to undo theoriginal shuffle.

    5 10 15 20

    5

    10

    15

    20

    Original

    0

    0.5

    1

    1.5

    2

    5 10 15 20

    5

    10

    15

    20

    Shuffled

    0

    0.5

    1

    1.5

    2

    5 10 15 20

    5

    10

    15

    20

    Spectral unshuffled

    0

    0.5

    1

    1.5

    2

    0 5 10 15 200

    5

    10

    15

    20Shuffle vs unshuffle

    Figure 2: Upper left: C-Renga with exponentially distributed weights. Upperright: shuffled C-Renga. Lower left: unshuffled C-Renga from spectral algorithm,Lower right: comparison of shuffling and unshuffling.

    Because the grey-scale pixel pictures become harder to interpret for bigger N ,and because we want to report on a large batch of tests, we introduce two errormeasures. The first is

    perr := min

    (max

    1≤k≤N(|q̂bpk − k|), max

    1≤k≤N(|q̂bpk − (N − k + 1)|)

    ).

    This is an indication of the accuracy of the unshuffle. The second is

    twosumerr :=

    ∑i

  • reducing the two-sum, relative to the two-sum of the original C-Renga. (Note thatthe two-sum also has a log-likelihood interpretation, as shown by Theorem 2.1.)

    In the example of Figure 2 we had perr = 1 and twosumerr = −0.0177. Thenegative value for twosumerr indicates that the re-shuffled matrix has a smallertwo-sum than the original.

    Figure 3 illustrates the performance of the algorithm on 100 instances of a C-Renga of dimension N = 1000. As for Figure 2 we generated the weight matricesusing an exponential distribution for wij with parameter (i− j)2. The histogramin the upper picture shows how many of the 100 matrices were unshuffled withperr = 0, 1, 2, 3, . . .. In the lower picture, for the same binning of matrices, we givethe average over that bin of twosumerr. We see that all cases have a shuffle errorof 1, 2 or 3. Experiments with other dimensions suggest that the performancegenerally improves as N is increased.

    0 0.5 1 1.5 2 2.5 3 3.5 40

    10

    20

    30

    40

    50

    60

    70

    80

    Shuffle error bin

    Num

    ber

    of m

    atric

    es in

    bin

    0 0.5 1 1.5 2 2.5 3 3.5 4−6

    −4

    −2

    0

    2x 10

    −5

    Ave

    rage

    two

    sum

    rat

    io in

    bin

    Shuffle error bin

    Figure 3: Performance of spectral algorithm on 100 instances of a dimension N =1000 C-Renga with exponentially distributed weights. Upper plot: histogram ofperr. Lower plot: average of twosumerr within each nonempty bin.

    Next we consider weights that are fundamentally different from the ideal expo-nential distribution. First, we generate aij for i < j as a sample from a uniform

    12

  • distribution over (0, 1/(j − i)). These edge densities no longer match the ex-ponential densities in Theorem 2.1, and the mean edge weight at a distance kdecays as O(1/k) rather than O(1/k2). Figure 4 shows the perr and twosumerrvalues that arose. We see that the algorithm has continued to perform well.Figures 5 and 6 give the corresponding results for weights uniformly distributedover (0, 1/(j − i)α), with α = 0.5 and α = 0.25, respectively. With α reduced to0.5 the algorithm still does a reasonable job of recovering ordering information.As α is decreased the performance must, of course, degrade, and we see thatwith α = 0.25 the reordered matrices differ significantly from the original data,although, on average, the two-sum is still well controlled.

    0 1 2 3 4 5 6 7 8 9 100

    5

    10

    15

    20

    25

    30

    35

    Shuffle error bin

    Num

    ber

    of m

    atric

    es in

    bin

    0 1 2 3 4 5 6 7 8 9 10−1.25

    −1.2

    −1.15

    −1.1x 10

    −4

    Ave

    rage

    two

    sum

    rat

    io in

    bin

    Shuffle error bin

    Figure 4: Similar to the computation in Figure 3, but with mij for i < j drawnfrom a uniform (0, 1/(j − i)α) distribution, with α = 1. Dimension N = 1000.

    5 Cat Brain Data

    Figure 7 shows cortical connectivity data determined experimentally from thebrain of a cat. This is taken from [11, Figure 1]. The entries have values 0, 1,

    13

  • 0 5 10 15 20 25 30 35 40 450

    2

    4

    6

    8

    10

    12

    14

    Shuffle error bin

    Num

    ber

    of m

    atric

    es in

    bin

    0 5 10 15 20 25 30 35 40 45−7.4

    −7.2

    −7

    −6.8

    −6.6x 10

    −4

    Ave

    rage

    two

    sum

    rat

    io in

    bin

    Shuffle error bin

    Figure 5: Similar to the computation in Figure 4, but with α = 0.5.

    2 or 3 and the matrix is unsymmetric. Here, a portion of the brain has beendivided into regions, and the value of entry (i, j) indicates the strength of theconnectivity between regions i and j. A key issue here is to pull together well-connected regions (which need not be geographically close); that is, to reorderthe matrix so that large entries appear near the diagonal. This allows biologiststo identify parts of the brain that are likely to be involved in related activities.The required information may be a clustering of the data [11] or, more generally,a reordering [15]. The authors in [11] defined a suitable objective function andused an evolutionary algorithm to search over the set of permutation vectors, anapproach akin to that of Grindrod [8], and reveal clusters. Figure 7 shows theirsolution. Computation time for the algorithm on a DEC ALPHA 3000-600 UNIXworkstation was reported to range “from several hours to a few days”.

    In Figure 8 we show a corresponding spectral reordering. The data was sym-metrized as described in section 3. As it involved only a single eigenvector com-putation, the spectral algorithm took a fraction of a second to run on a modernworkstation. To obtain this solution, we experimented with various monotonictransformations of the {0, 1, 2, 3} data, and settled on replacing each entry by its

    14

  • 0 20 40 60 80 100 120 1400

    1

    2

    3

    4

    5

    6

    7

    Shuffle error bin

    Num

    ber

    of m

    atric

    es in

    bin

    0 20 40 60 80 100 120 140−2.1

    −2

    −1.9

    −1.8x 10

    −3

    Ave

    rage

    two

    sum

    rat

    io in

    bin

    Shuffle error bin

    Figure 6: Similar to the computation in Figure 4, but with α = 0.25.

    3.4th power. Of course, the resulting reordering was applied to the original data.The question of whether there is an optimal way to preprocess a matrix beforeapplying the spectral algorithm is an interesting area for future research.

    Figure 9 compares the two solutions by plotting the inverse of the permutationthat maps Figure 7 into Figure 8. We see that the broad features of the twosolutions are similar—both suggest four highly inter-connected blocks consistingof similar components, although the precise orderings are quite distinct. The two-sums for the matrices in Figures 7 and 8 are 3.5× 105 and 2.0× 105, respectively.Of course, aside from using quantitative objective functions, such as the two-sum,the issue of “how good is a solution” would best be judged in terms of whetherit extracts meaningful information for a biological scientist.

    Overall, the spectral algorithm has the reassuring feature of reproducing bi-ologically relevant information from [11], whilst having a low complexity thatmakes feasible the analysis of larger datasets, coming from more highly refinedsubdivisions. This observation is further strengthened by recent work reportedin [15]. Here the spectral algorithm was successfully applied to 150 × 150 ma-trices that arise when diffusion imaging of the human brain is used to define

    15

  • connectivity networks relating to the visual system.

    5 10 15 20 25 30 35 40 45 50 55

    5

    10

    15

    20

    25

    30

    35

    40

    45

    50

    55

    Original

    0

    0.5

    1

    1.5

    2

    2.5

    3

    Figure 7: Original, ordered cat brain data from [11].

    6 Summary and Conclusions

    The two main thrusts of this work were

    • to extend Grindrod’s range-dependent random graph model to the practi-cally relevant cases of weighted and undirected edges, and

    • to show via analysis and numerical experiment that a spectral algorithmgives an effective means to tackle the corresponding reordering problem.

    Given the current data deluge from bioinformatics [1, 9] and network biology[3], and, more generally, the high profile of complex networks across a range ofapplications, [18], the spectral algorithm’s low complexity makes it an extremelypromising tool for extracting meaning from large systems.

    16

  • 5 10 15 20 25 30 35 40 45 50 55

    5

    10

    15

    20

    25

    30

    35

    40

    45

    50

    55

    Reordered

    0

    0.5

    1

    1.5

    2

    2.5

    3

    Figure 8: Spectrally reordered cat brain data.

    Acknowledgements Much of this work was done while I visited the Centrefor Advanced Study, Oslo, during the Special Year in Geometric Integration. Iam grateful to Heidi Johansen-Berg and Tim Behrens of the Oxford Centre forFunctional Magnetic Resonance Imaging of the Brain for pointing me towardsthe dataset used in section 5.

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    [2] J. E. Atkins, E. G. Boman, and B. Hendrickson, A spectral algorithmfor seriation and the consecutive ones problem, SIAM J. Comput., 28 (1998),pp. 297–310.

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    19