Kernel spectral clustering of large dimensional data
Romain Couillet, Florent Benaych-Georges
Introduction
Kernel spectral clustering encompasses a variety of algorithms meant to group data in an unsupervised manner based on the eigenvectors of certain data-driven matrices. These methods are so widely spread that they have become an essential ingredient of contemporary machine learning (see [V07] and references therein). This being said, the theoretical foundations of kernel spectral clustering are not unified as it can be obtained from several independent ideas, hence the multiplicity of algorithms to meet the same objective.
where, with (with the diagonal operator), is the so-called (unnormalized) Laplacian matrix of and contains the information about the classes. Observing that , one may relax the above problem to
which then reduces to an eigenvector problem. From the original form of , the data clusters can then readily be retrieved from the entries of .
Our focus, for reasons discussed below, is precisely on the following version of the normalized Laplacian matrix
which we shall from now on refer to, with a slight language abuse, as the Laplacian matrix of . The kernel function will be such that for some sufficiently smooth independent of , that isThis choice is merely motivated by the wide spread of these (so-called radial) kernels in statistics. The alternative choice could be treated similarly and in fact turns out (based on a parallel study) to be much simpler to handle and less rich in clustering capabilities.
For in class , we assume that with ( shall remain fixed while ) such that, for each , while (here, and throughout the article, stands for the operator norm) and . This setting can be considered as a critical growth rate regime in the sense that, supposing and to be of order (which is natural if ) and , the norms of the observations in each class fluctuate at rate around , so that clustering ought to be possible so long as .
The technical contribution of this work is to provide a thorough analysis of the eigenvalues and eigenvectors of the matrix in the aforementioned regime. In a nutshell, we shall demonstrate that there exist critical values for the (inter-cluster differences between) means and covariances beyond which some (relevant) eigenvalues of tend to isolate from the majority of the eigenvalues, thus inducing a so-called spiked model for . When this occurs, the eigenvectors associated to these isolated eigenvalues will contain information about class clustering. Our objective is to precisely describe the structure of the individual eigenvectors as well as to evaluate correlation coefficients among these, keeping in mind that the ultimate interest is on harnessing spectral clustering methods. The outcomes of our study shall provide new practical insights and methods to appropriately select the kernel function .
Before delving concretely into our main results, some of which may seem quite cryptic on the onset, we introduce below a motivation example and some visual results of our work.
The proofs of some of the technical mathematical results are deferred to our companion paper [BC16].
We shall often denote a column vector with -th entry (or block entry) (which may be a vector itself), while denotes a square matrix with entry (or block-entry) given by (which may be a matrix itself).
Motivation and statement of main results
Let us start by illustratively motivate our work. In Figure 2 are displayed in red the eigenvectors associated with the four largest eigenvalues of (as defined in (2)) for a set of (preprocessedThe full MNIST database is preprocessed by discarding from all images the empirical mean and by then scaling the resulting vector images by over the average squared norm of all vector images. This preprocessing ensures an appropriate match to the base Assumption 1 below.) vectorized images sampled from the popular MNIST database (handwritten digits) [LCB98]. The vector images are of size (for images are of size ) and we take samples, with the first ’s being images of zeros, next images of ones, and last images of twos. An example of these is displayed in Figure 1 (the vector values follow a grayscale from zero for black to one for white). The kernel function (defining the kernel matrix through (3)) is taken to be the standard Gaussian kernel.
In order to anticipate the performance of clustering methods, and to be capable of improving the latter, it is a fundamental first step to understand the behavior of the eigenvectors of Figure 2 along with their joint correlation, as exemplified in Figure 3. The present work intends to lay the theoretical grounds for such clustering performance understanding and improvement. Namely, we shall investigate the existence and position of isolated eigenvalues of and shall show that some of them (not always all of them) carry information about the class structure of the problem. Then, since, by a clear invariance property of the model under consideration, each of the dominant eigenvectors of can be divided class-wise into chunks, each of which being essentially composed of independent realizations of a random variable with given mean and variance, we shall identify these means and variances. Finally, since eigenvectors are correlated, we shall evaluate the class-wise correlation coefficients.
As a first glimpse on the practical interest of our results, in Figure 2 are displayed in blue lines the theoretical means and standard deviations for each class-wise chunk of eigenvectors, obtained from the results of this article. That is, the means and standard deviations that one would obtain if the data were genuinely Gaussian (which here for the MNIST images they are obviously not). Also, Figure 3 proposes in blue ellipses the theoretical one- and two-standard deviations of the joint eigenvector entries, again if the data were to be Gaussian. It is quite interesting to see that, in spite of their evident non-Gaussianity, the theoretical findings visually conform to the data behavior. We are thus optimistic that the findings of this work, although restricted to Gaussian assumptions, can be applied to a large set of problems beyond strongly structured ones.
We summarize below our main theoretical contributions and their practical aftermaths, all detailed more thoroughly in the subsequent sections. From a technical standpoint, our main results may be summarized as follows:
as while , (in operator norm) almost surely, where is a slight modification of and is a matrix which is an instance of the so-called spiked random matrix models, as introduced in [BBP05, BN12] (but closer to the model studied independently in [CH13]); that is, the spectrum of is essentially composed of (one or several) clusters of eigenvalues and finitely many isolated ones. This result is the mandatory ground step that allows for the theoretical understanding of the eigenstructure of ;
as is standard in spiked models, there exists a phase transition phenomenon by which, the more distinct the classes, the more eigenvalues tend to isolate from the main eigenvalue bulk of and the more information is contained within the eigenvectors associated with those eigenvalues. This statement is precisely accounted for by exhibiting conditions for the separability of the isolated eigenvalues from the main bulk, by exactly locating these eigenvalues, and by retrieving the asymptotic values of the class-wise means and variances of the isolated eigenvectors;
the eigenvectors associated to the isolated eigenvalues are correlated to one another and we precisely exhibit the asymptotic correlation coefficients.
Aside from these main expected results are some more subtle and somewhat unexpected outcomes:
the eigenvectors associated with some of the non extreme isolated eigenvalues of may contain information about the classes, and thus clustering may be performed not only based on extreme eigenvectors;
on the contrary, some of the eigenvectors associated to isolated eigenvalues, even the largest, may be purely noisy;
in some specific scenarios, the theoretical number of informative isolated eigenvalues cannot exceed two altogether, while in others as many as can be found in-between each pair of eigenvalue bulks of ;
in some other scenarios, two eigenvectors may be essentially the same, so that some eigenvectors may not always provide much information diversity.
From a practical standpoint, the aforementioned technical results, along with the observed adequacy between theory and practice, have the following key entailments:
as opposed to classical kernel spectral clustering insights in small dimensional datasets, high dimensional data tend to be “always far from one another” to the point that for intra-class data and may systematically be larger than for inter-class data. This disrupts many aspects of kernel spectral clustering, starting with the interest for non-decreasing kernel functions ;
the interplay between the triplet and the class-wise means and covariances opens up a new road for kernel investigations; in particular, although counter-intuitive, choosing non-monotonous may be beneficial for some datasets. In a work subsequent to the present article [CK16], we show that choosing allows for very efficient subspace clustering of zero mean data, where the traditional Gaussian kernel completely fails (the motivation for [CK16] was spurred by the important Remark 12 below);
more specifically, in problems where clustering ought to group data upon specific statistical properties (e.g., upon the data covariance, irrespective of the statistical means), then appropriate choices of kernels can be made that purposely discard specific statistical information;
the result of the study of the eigenvectors content, along with point (B) above, allow for a theoretical evaluation of the optimally expectable performance of kernel spectral clustering for large dimensional Gaussian mixtures (and then likely for any practical large dimensional dataset). As such, upon the existence of a parallel set of labelled data, one may prefigure the optimum quality of kernel clustering on similar datasets (e.g., datasets anticipated to share similar statistical structures).
We now turn to the detailed introduction of our model and to some necessary preliminary notions of random matrix theory.
Preliminaries
We shall consider the large dimensional regime where both and are simultaneously large with the following growth rate assumption.
As , the following conditions hold.
Data scaling: defining
Class scaling: for each , defining ,
We shall denote .
Mean scaling: let and for each , , then
Covariance scaling: let and for each , , then
As discussed in the introduction, the growth rates above were chosen in such a way that the achieved clustering performance be non-trivial in the sense that: (i) the proportion of misclassification remains non-vanishing as , and (ii) there exist smallest values of , and below which no isolated eigenvector can be used to perform efficient spectral clustering.
This quantity is central to our analysis as it is easily shown that, under Assumption 1,
almost surely. The value , which depends implicitly on , is bounded but needs not converge as .
The function is three-times continuously differentiable in a neighborhood of the values taken by . Moreover, .
From (5), it appears that, while the diagonal elements of are all equal to , the off-diagonal entries jointly converge toward . This means that, up to , is essentially a rank-one matrix.
The observation above has important consequences to the traditional vision of kernel spectral clustering. Indeed, while in the low-dimensional regime (small ) it is classically assumed that intra-class data can be linked through a chain of short distances , for large , all tend to be far apart. The statistical differences between data, that shall then allow for clustering, only appear in the second order terms in the expansion of which need not be ordered in a decreasing manner as and belong to “more distant classes”. This immediately annihilates the need for to be a decreasing function, thereby disrupting from elementary considerations in traditional spectral clustering.
As spectral clustering is based on Laplacian matrices rather than on itself, we shall focus here on the Laplacian matrix
where is often referred to as the matrix of degrees of . Aside from the arguments laid out in the introduction, the choice of studying the matrix also follows from a better stability of clustering algorithms based on versus and that we observed in various simulations.
Under our growth rate assumptions, the matrix shall be seen to essentially be a rank-one matrix which is rather simple to deal with since, unlike , its dominant eigenvector is known precisely to be and it shall be shown that the projected matrix
has bounded operator norm almost surely as . Indeed, note here that and have the same eigenvalues and eigenvectors but for the eigenvalue-eigenvector pair of turned into for . Under the aforementioned assumptions, the matrix will be subsequently shown to have its eigenvalues all of order .
Our first intermediary result shows that there exists a matrix such that almost surely, where follows an analytically tractable random matrix model. Before going into the result, a few notations need be introduced. In the remainder of the article, we shall use the following deterministic element notationsAs a mental reminder, capital stands here for means while , account for vector and matrix of traces, for a projection matrix (onto the orthogonal of the vector ).
Let Assumptions 1 and 2 hold. Let be defined as in (6). Then, as ,
almost surely, where is given by
with and
and the case is obtained through extension by continuity ( being well defined as ).
From Theorem 1 it entails that the eigenvalues of and converge to one another (as we have as an immediate corollary that ; see e.g., [HJ85, Theorem 4.3.7]), so that the determination of isolated eigenvalues in the spectrum of (or ) can be studied from the equivalent problem for . More importantly, from Theorem 1, it unfolds that, for every isolated eigenvector of and its associated of , . Thus, the spectral clustering performance based on the observable (or ) may be asymptotically analyzed through that of .
A few important remarks concerning Theorem 1 are in order before proceeding. From a mathematical standpoint, observe that, up to a scaled identity matrix and a constant scale factor, if , is a random matrix of the so-called spiked model family [BBP05] in that it equals the sum of a somewhat standard random matrix model and of a small rank (here up to ) matrix . Nonetheless, it differs from classically studied spiked models in several aspects: (i) is not independent of , which is a technical issue that can fairly easily be handled, and (ii) itself constitutes a spiked model as is a low rank perturbation of the identity matrix.Our choice of not breaking into plus small rank perturbation integrated to the perturbation stands from the fact that the hypothetical isolated eigenvectors engenders do not provide any clustering information, unlike . Besides, by Remark 3 below or by interlacing inequalities, does not induce isolated eigenvalues on the right side of the support, where clustering algorithms look for eigenvalues.
As such, as , the eigenvalues of are expected to be asymptotically the same as those of (which mainly gather in bulks) but possibly for finitely many of them which are allowed to wander away from the main eigenvalue bulks. As per classical spiked model results from random matrix theory, it is then naturally expected that, if some of the (finitely many) eigenvalues of are sufficiently large, those shall induce isolated eigenvalues in the spectrum of , the eigenvectors of which align to some extent to the eigenvectors of . If instead , then is of maximum rank and is fully deterministic, hence has eigenvalue-eigenvector pairs immediately related to .
From a spectral clustering aspect, observe that is importantly constituted by the vectors , , while contains the information about the inter-class mean deviations through , and about the inter-class covariance deviations through and . As such, some of the aforementioned isolated eigenvectors are expected to align to the canonical class basis and we already intuit that this will be true all the more that the matrices , , have sufficient “energy” (i.e., are sufficiently away from zero matrices). Theorem 1 thus already prefigures the behavior of spectral clustering methods thoroughly detailed in Section 4.
A more detailed application-oriented analysis now sheds light on the behavior of the kernel function . Note that, if , becomes essentially deterministic as , this having a positive effect of the alignment between and . However, when , vanishes from the expression of , thus not allowing spectral clustering to rely on differences in means. Similarly, if , then vanishes, and thus differences in “shape” between the covariance matrices cannot be discriminated upon. Finally, if , then differences in covariance traces are seemingly not exploitable.
This observation leads to the following key remark on the optimal choice of a kernel.
An illustrative application of Theorem 1 is proposed in Figure 4, where a three-class example with Gaussian kernel function is considered. Note the extremely accurate spectrum approximation of by in this example. Anticipating slightly our coming results, note here that, aside from the eigenvalue zero, two isolated (spiked) eigenvalues are observed, which shall presently be related to the eigenvalues of the small rank matrix .
Before introducing our technical approach, a few further random matrix notions are needed.
where the is the unique vector of Stieltjes transforms solutions, for all such , to the implicit equations
and the notation stands for the fact that, as , and for all deterministic Hermitian matrix and deterministic vectors of bounded norms.
With those notations and remarks at hand, we are now ready to introduce our main results.
Main Results
Before delving into the investigation of the eigenvalues and eigenvectors of , recall from Theorem 1 that the behavior of is strikingly different if is away from zero or if instead . We shall then systematically study both cases independently. In practice, if only has limit points at zero (so is neither away nor converges to zero), then the following study will be valid up to extracting subsequences of .
Assume first that is away from zero, i.e., . In order to study the isolated eigenvalues and associated eigenvectors of the model, we follow standard random matrix approaches as developed in e.g., [BN12, HLMNV13]. That is, to determine the isolated eigenvalues, we shall solve
for away from defined in Lemma 1. Such ensure the correct behavior of the resolvent . Factoring out and using Sylverster’s identity, the above equation is then equivalent to
By Lemma 1 (and some arguments to handle the dependence between and ), tends to be deterministic in the large limit, and thus, using a perturbation approach along with the argument principle, we find that the isolated eigenvalues of tend to be the values of for which has a zero eigenvalue, the multiplicity of being asymptotically the same as that of the aforementioned zero eigenvalue.
All calculus made, we have the following first main results.
Let Assumptions 1 and 2 hold and define the matrix
As it shall turn out, the isolated eigenvalues identified in Theorem 2 are the only ones of practical interest for spectral clustering as they are strongly related to . However, some other isolated eigenvalues may be found which we discuss here for completion (and thoroughly in the proof section).
Under the conditions of Theorem 2, if there exists a in a neighborhood of such that with defined in (25), then there exist eigenvalues of satisfying
where is the multiplicity of zero as an eigenvalue of . Note in particular that, if and , then such exists. Figure 7, commented later, provides an example where a is found amongst the other isolated eigenvalues of (emphasized here in blue). Note that only depends on a weighted sum of the and may even exist when , , and . Intuitively, this already suggests that is only marginally related to the spectral clustering problem.
Operating the variable change in the expression of , we may form the matrix the null eigenvalues of which are achieved for the values where is defined in Theorem 2. While is ill-defined as , has a non trivial limit, which we denote and that allows for an extension of Theorem 2 to the case . In particular, behaves similar to for all and we have the following simpler expression.
Let Assumptions 1–2 hold and define the matrixThere, , , and .
Define also . Then, for at macroscopic distance from such that has a zero eigenvalue of multiplicity , there exist ( may depend on ) eigenvalues of satisfying
Similar to Remark 4, under the conditions of Theorem 3, if there exists in a small neighborhood of such that with defined in (27), then there exist , eigenvalues of satisfying
with the multiplicity of the zero eigenvalue of . Along with the eigenvalue and the eigenvalues identified in Theorem 3, this enumerates all the (asymptotic) isolated eigenvalues of .
The two theorems above exhibit quite involved expressions that do not easily allow for intuitive interpretations. We shall see in Section 5 that these results greatly simplify in some specific scenarios of practical interest. We may nonetheless already extrapolate some elementary properties.
If an eigenvalue of diverges to infinity as , by the boundedness property of Stieltjes transforms, we find that and remain bounded and, thus, the value cancelling the determinant of must go to infinity as well. This is the expected behavior of spiked models. This implies in particular that, if, for some , , or , or , as slowly (thus disrupting from our assumptions), there will exist an asymptotically unbounded eigenvalue in the spectrum of (aside from the eigenvalue ). On the opposite, if for all those quantities vanish as , then is essentially zero in the limit, and thus, aside from the ’s solution to (and from the eigenvalue ), no isolated eigenvalue can be found in the spectrum of .
As a confirmation of the intuition captured in Remark 2, it now clearly appears from Theorem 3 that, as , the matrix does not contribute to the isolated eigenvectors of and thus the ’s can be anticipated not to play any role in the resulting spectral clustering methods. Similarly, from Theorem 2, if , the cross-variances will not intervene and thus cannot be discriminated over. Finally, letting discards the impact of the traces . This has interesting consequences in practice if one aims at discriminating data upon some specific properties.
2. Eigenvectors
Let us now turn to the central aspect of the article: the eigenvectors of (being the same as those of , up to reordering).
To start with, note that, in both theorems, the eigenvalue is associated with the eigenvector . Since the eigenvector is completely explicit (which shall not be the case of the next eigenvectors), it is fairly easy to study independently without resorting to any random matrix analysis. Precisely, we have the following result for it.
with and is meant entry-wise.
We can make the value of explicit as follows. Recalling the definition (7) of ,
Note that the eigenvector may then be used directly for clustering, with increased efficiency when the entries of grow large for fixed . But the eigenvector (asymptotically) carries no information concerning or and is in particular of no use if all covariances have the same trace.
For the other isolated eigenvectors, the study is much more delicate as we do not have an explicit expression as in Proposition 1. Instead, by statistical interchangeability of the class- entries of, say, the -th isolated eigenvector of , we may write
Assuming when needed unit multiplicity for the eigenvalue associated with , our objective is now twofold:
Class-wise Eigenvector Means. We first wish to retrieve the values of the ’s. For this, note that
We shall evaluate these quantities by obtaining an estimator for the matrix . The diagonal entries of the latter will allow us to retrieve and the off-diagonal entries will be used to decide on the signs of (up to a convention in the sign of ).
Class-wise Eigenvector Inner and Cross Fluctuations. Our second objective is to evaluate the quantities
between the fluctuations of two eigenvectors indexed by and on the subblock indexing . In particular, letting , from the previous definition (8). For this, it is sufficient to exploit the previous estimates and to evaluate the quantities . But, to this end, for lack of a better approach, we shall resort to estimating the more involved object , from which can be extracted by division of any entry by . The specific fluctuations of the eigenvector as well as the cross-correlations between any eigenvector and will be treated independently.
The two aforementioned steps are successively derived in the next sections, starting with the evaluation of the coefficients .
Consider the case where is away from zero. First observe that, for a group of the identified isolated eigenvalues of all converging to the same limit (as per Theorem 2 or Remark 4), the corresponding eigenspace is (asymptotically) the same as the eigenspace associated with the corresponding deterministic eigenvalue in the spectrum of . Denoting a projector on the former eigenspace, we then have, by Cauchy’s formula and our approximation of Theorem 1,
for a small (positively oriented) closed path circling around , this being valid for all large , almost surely.
Using matrix inversion lemmas, the right-hand side of (9) can be worked out and reduced to an expression involving the matrix of Theorem 2. It then remains to perform a residue calculus on the final formulation which then leads to the following result.
Let Assumptions 1 and 2 hold and assume away from zero. Let also be a group of isolated eigenvalues of and the associated deterministic approximate (of multiplicity ) as per Theorem 2, and assume that is uniformly away from any other eigenvalue retrieved in Theorem 2. Further denote the projector on the eigenspace of associated to these eigenvalues. Then,
Similarly, when , we obtain, with the same limiting approach as for Theorem 3, the following estimate.
Let Assumptions 1 and 2 hold and assume . Let be a group of isolated eigenvalues of and the corresponding approximate (of multiplicity ) defined in Theorem 3, and assume that is uniformly away from any other eigenvalue retrieved in Theorem 3. Further denote the projector on the eigenspace associated to these eigenvalues. Then,
almost surely, whereThere, .
Correspondingly to Remarks 4 and 5, we have the following complementary result for the isolated eigenvalues satisfying .
In addition to Theorem 4, it can be shown (see the proof section) that, if is an isolated eigenvalue as per Remark 4 having multiplicity one, then with similar notations as above
almost surely. The same holds for from Remark 5. As such, as far as spectral clustering is concerned, the eigenvectors forming the (dimension one) eigenspace cannot be used for unsupervised classification.
From this remark, we shall from now on adopt the following convention. The finitely many isolated eigenvalue-eigenvector pairs of , excluding those for which (at least on a subsequence) , will be denoted in the order , with possibly equal values of ’s to account for multiplicity. In particular, . The eigenvalue-eigenvector pairs for which will no longer be listed.
Let us consider the case where is an isolated eigenvalue of unit multiplicity with associated eigenvector (thus ). According to (8), we may now obtain the expression of as follows:
allows the retrieval of up to a sign shift. We may conventionally call this nonnegative value (if this turns out to be zero, we may proceed similarly with entry instead).
for all , provides up to a sign shift which is consistent with the aforementioned convention, and thus we may redefine .
An alignment metric between the span of and the sought-for subspace may be given by
with and corresponds in practice to the extent to which the eigenvectors of are close to linear combinations of the base vectors .
Remark 11 may be straightforwardly applied to observe a peculiar (and of fundamental application reach) phenomenon, when , and the kernel is such that .
If , , and , note that satisfies (the rightmost term arising from ), so that, for , since , we find that
almost surely. It shall also be seen through an example in Section 5 that this is no longer true in general if is away from zero. As such, there is an asymptotic perfect alignment in the regime under consideration if only is non vanishing, provided one takes . In this case, it is theoretically possible, as , to correctly cluster all but a vanishing proportion of the .
Remark 12 is somewhat unsettling at first look as it suggests the possibility to obtain trivial clustering by setting , under some specific statistical conditions. This is in stark contradiction with Assumption 1 which was precisely laid out so to avoid trivial behaviors. As a matter of fact, a thorough investigation of the conditions of Remark 12 was recently performed in our follow-up work [CK16], where it is shown that clustering becomes non-trivial if now is of order rather than . This conclusion, supported by conclusive simulations, explicitly says that classical clustering methods (based on the Gaussian kernel for instance) necessarily fail in the regime where while by taking non-trivial clustering is achievable. This observation is used to provide a novel subspace clustering algorithm with applications in particular to wireless communications. See [CK16] for more details.
Let us now turn to the evaluation of the fluctuations and cross-fluctuations of the isolated eigenvectors of around their projections onto . As far as inner fluctuations are concerned, first remark that, from Proposition 1, we already know the class-wise fluctuations of the eigenvector (these are proportional to for class ), and thus we may simply work on the remaining eigenvectors. We are then left to evaluating (i) the inner and cross fluctuations involving eigenvectors , , for ( may equal ), and (ii) the cross fluctuations between (that is ) and eigenvectors , .
For readability, from now on, we shall use the shortcut notation . For case (i), to estimate
we need to evaluate . However, may not be directly estimated using a mere Cauchy integral approach as previously (unless for which alternative approaches exist). To work this around, we propose instead to estimate
Indeed, if has a non-trivial projection onto (in the other case, is of no interest to clustering), then there exists at least one index for which is non zero. The same holds for , and thus can be retrieved by dividing a specific entry of (10) by the appropriate and .
with obvious notations and with .
For case (ii), note from Proposition 1 that, in the first order, is essentially the vector of norm plus fluctuations of norm . If one were to evaluate , , as previously done, this would thus provide an inaccurate estimate to capture the cross-fluctuations. However, since the fluctuating part of is well understood by Remark 8, and is in particular directly related to , defined in (7), we shall here estimate instead , which can be obtained from , the latter being in turn obtained, in case of unit multiplicity, from
Before presenting our results, we need an additional technical result, mostly borrowed from our companion article [BC16].
Under the conditions and notations of Lemma 1, for (sequences of) complex numbers at macroscopic distance from the eigenvalues of , as ,
In particular, as a consequence of Lemma 2, we have the following identities
The matrix is strongly related to the derivative of the ’s. In particular, we have that
With this lemma at hand, we are in position to introduce the following class-wise fluctuation results.
Under the setting and notations of Theorem 4, as ,
Under the setting and notations of Theorem 5, as ,
with and .
These results are much more involved than those previously obtained and do not lead themselves to much insight. Nonetheless, we shall see in Section 5 that this greatly simplifies when considering special application cases.
For , from the convention on the signs of and given by Remark 10, we get immediately that
for any index for which , with in particular . As for the case , , corresponding to , we may similarly impose the convention that (for all large ), which is easily ensured as almost surely. Then we find that
again for all for which .
An illustration of the application of the results of Sections 4.2.1 and 4.2.2 to determine the class-wise means, fluctuations, and cross-fluctuations of the eigenvectors, as discussed in the early stage of Section 4.2, is depicted in Figure 5. There, under the same setting as in Figure 4 (that is, three classes with various means and covariances under Gaussian kernel), we display in class-wise colored crosses the couples , , for the -th and -th dominant eigenvectors and of . The left figure is for and the right figure for . On top of these values are drawn the ellipses corresponding to the one- and two-dimensional standard deviations of the fluctuations, obtained from the covariance matrix .
In order to get a precise understanding of the behavior of the spectral clustering based on , we shall successively constrain the conditions of Assumption 1 so to obtain meaningful results.
Special cases
The results obtained in Section 4 above are particularly difficult to analyze for lack of tractability of the functions (even though from a numerical point of view, these can be accurately estimated as the output of a provably converging fixed point algorithm; see [BC16]). In this section, we shall consider three scenarios for which all assume a constant value:
We first assume . In this setting, only can be discriminated over for spectral clustering. We shall show that, in this case, up to isolated eigenvalues can be found in-between each pair of connected components in the limiting support of the empirical spectrum of , in addition to the isolated eigenvalue . But more importantly, we shall show that, as long as is away from zero, the kernel choice is asymptotically irrelevant (so one may take with the same asymptotic performance for instance).
Next, we shall consider and take for some fixed . This ensures that vanishes and thus only can be used for clustering. There we shall surprisingly observe that a maximum of two isolated eigenvalues altogether can be found in the limiting spectrum and that (associated with eigenvalue ) and the hypothetical are extremely correlated. This indicates here that clustering can be asymptotically performed based solely on .
Finally, to underline the effect of alone, we shall enforce a model in which , , and is of the form with in the -th position. There we shall observe that the hypothetical eigenvalues have multiplicity , thus precluding a detailed eigenvector analysis.
Assume that for all , (which we may further relax by merely requiring that and in the large limit). For simplicity of exposition, we shall require in that case the following.
As , the empirical spectral measure converges weakly to . Besides,
This assumption ensures, along with the results from [SC95] and [BS98], that all converge towards a unique , solution to the implicit equation
In this setting, only the matrix can be discriminated upon to perform clustering and thus we need to take here away from zero to obtain meaningful results which, since , merely requires that . Starting then from Theorem 2 and using the fact that , we get
withThe term accounts for being here a limiting quantity rather than a finite deterministic equivalent.
The values of for which (asymptotically) has zero eigenvalues are such that is singular. By Sylverster’s identity, this is equivalent to looking for such satisfying
A visual representation of is provided in Figure 6. Now, since , has maximum rank and thus, by Weyl’s interlacing inequalities and Assumption 3, there asymptotically exist up to isolated eigenvalues in-between each connected component of .
Additionally, since , as per Remark 4, if there exists away from such that , that is for which , then an additional isolated eigenvalue of may be found.
Gathering the above, we thus have the following corollary of Theorem 2.
then there exists an isolated eigenvalue of , which is asymptotically well approximated by , where
there is an additional corresponding isolated eigenvalue in the spectrum of given by with
These and characterize all the isolated eigenvalues of .
As a further corollary, for , we obtain
which is a classical separability condition in standard spiked models [J01, BBP05, P07].
Before interpreting this result, let us next characterize the eigenvectors associated to these eigenvalues. The eigenvector attached to the eigenvalue is and has already been analyzed and carries no information since . We also know that the hypothetical eigenvalue does not carry any relevant clustering information. We are then left to study the eigenvalues . For those (assuming they remain distant from one another),
almost surely, where is understood to be any of the eigenvalues from Corollary 1. It is easier here to use the fact that is symmetric with as eigenvectors for its zero eigenvalues. Thus
Regarding fluctuations, note that the leftmost inverse matrix in the definition of (Lemma 2) is merely a rank-one perturbation of the identity matrix, so that, after basic algebraic manipulations, we obtain
A careful (but straightforward) development of all the terms in Theorem 6, using the already made remarks, then allows one to obtain the following spectral clustering analysis for the setting under present concern.
It is interesting to note, from Corollary 1 and Corollary 2, that all expressions of the relevant quantities in this setting are here completely explicit. This allows for easy interpretations of the results. Quite a few remarks can in particular be made.
From the results of Corollaries 1 and 2, it appears that, aside from the hypothetical isolated eigenvalue (the eigenvector of which carries in any case no information), when for all , the choice of the kernel function is asymptotically of no avail, so long that . This can be interpreted in practice by the fact that, since the data are linearly separable and that no difference aside location metrics can be exploited to discriminate them, the so-called “kernel trick”, which projects the data on a high dimensional space to improve separability, does not provide any additional gain for clustering.
Even though would have unbounded support, (13) allows isolated eigenvalue-eigenvector pairs to emerge in-between successive clusters of eigenvalues and carry relevant clustering information, however necessarily with imperfect alignment to . This disrupts from the standard assumption that only extreme eigenvectors may be exploited for spectral clustering.
Similar to previously, we shall place ourselves for simplicity under Assumption 3. Although not necessary, it shall also be simpler to assume (which is always possible up to modifying ).And again, we may here relax these assumptions further by merely requiring that and . In this case, both scenarios away or converging to zero are of interest. Let us focus first on the former. There reduces to
It is easily checked that the former value, corresponding to , does not bring a zero eigenvalue in and thus, as per Remark 4, does not map an isolated eigenvalue of .
Assuming now , a similar derivation leads to either , which corresponds to , hence not a solution, or to
These results can then be gathered as follows.
there exists an isolated eigenvalue in the spectrum of with value where
This value, along with are all the isolated eigenvalues of . Otherwise, if , then the non-zero spectrum of is composed of the eigenvalue and the eigenvalue with
and, similarly, for ,
The result of Corollary 3 is quite surprising when compared to Corollary 1. Indeed, while the latter allowed for up to isolated eigenvalues to be found outside , here a maximum of one eigenvalue is available, irrespective of . This state of fact is obviously linked to being of unit rank while can be of rank up to . For practical purposes, there being no information diversity, the clustering task is increasingly difficult to achieve as increases. But this becomes even worse when considering the cross-correlations between and (the hypothetical) eigenvector associated with . Precisely, after some calculus, we obtain the counter-part of Corollary 2 as follows.
This leads us to the following important remark.
Figure 8 provides an interpretation of Remark 19, by visually comparing the results of Section 5.3 and Section 5.2. Precisely here, we see, for the same choice of a kernel (tailored so that both cases exhibit the required number of informative eigenvectors), the distribution of the eigenvectors in the present scenario is quite concentrated along a one-dimensional direction, whereas the former scenario of different ’s exhibits a well scattered distribution for the data on the two-dimensional plane.Note that we voluntarily considered a quite noisy scenario by setting , hence ; using larger values for rapidly leads to be close to for , hence providing undesired approximation errors.
This setting ensures that all ’s are identical and are asymptotically equivalent, under Assumption 4, to the implicitly defined
In this scenario, and , so that only can be used to perform data clustering. Precisely, we have
Letting first , it is rather immediate to apply Theorem 2 in which
The case is handled similarly.
Then , (with multiplicity ) and form the asymptotic isolated spectrum of .
In terms of eigenvectors, the result is also quite immediate from the form of and we have the following result.
Under the assumptions and notations of Corollary 5, if , while
If instead , and
From Corollary 6, we then now have, for
which is all the closer to that is small or that is large (for a given ). Thus, here the Frobenius norm of is the discriminative attribute. For , we obtain simply , hence a perfect alignment to , consistently with Remark 12.
Concluding Remarks
Echoing Remarks 2 and 7, one important practical outcome of our study lies in the observation that clustering can be performed selectively on either , , or by properly setting the kernel function . That is, assume the following hierarchical scenario in which a superclass is identified via a constant mean but different subclasses of covariances , for some . If the objective is to discriminate only the superclasses and not each individual class, then one may design in such a way that both and are sufficiently small. Alternatively, if differences in mean appear due to an improper centering of the data, and that the relevant information is carried in the covariance structure, then it is useful to take . This may be useful in image classification for images with different lightness and contrast.
These considerations however assume the possibility to tailor the function according to the value taken by its successive derivatives at . To ensure this is possible, note that, under Assumption 1,
and it is thus possible to consistently estimate and, hence, to design to one’s purposes.
A further practical consideration arises when it comes to selecting a kernel function that may engender negative or large positive values (such as with polynomial kernels). While theoretically valid on Gaussian inputs, for robustness reasons in practical scenarios, it seems appropriate to rather consider more stable families of kernels such as generalized Gaussian kernels of the type (which can be tuned to meet the derivative constraints).
2. Extension to non-Gaussian settings
The present work strongly relies (mostly for mathematical tractability) on the Gaussian assumption on the data . Nonetheless, as is often the case in random matrix theory, the results can be generalized to some extent beyond the Gaussian assumption. In particular, assume now that, for in class , we take , where is a random vector with independent zero mean unit variance entries having at least finite kurtosis . Then our results may be generalized by noticing that
almost surely, for in class , with the operator which sets to zero all off-diagonal elements of . Since , the right-hand term can take any nonnegative value, which shall impact (positively or negatively) the detectability. In particular, this will impact the performances of both scenarios where studied in Section 5.
Moving to more general statistical models requires to completely rework the proof of all theorems. An interesting choice for the law of , modelling heavy tailed distributions, are elliptical laws with different location and scatter matrices according to classes. These have been widely studied in the recent random matrix literature [K09, CPS15]. In this case, can be written under the form with uniformly distributed on the -dimensional sphere and a scalar independent of . By a similar concentration of measure argument, it is expected that shall now converge to instead of . This implies that the kernel function will be exploited beyond its value at , opening a wide scope of theoretical and applied investigation. Such considerations are left to future work.
3. On the growth rate
To better understand our data setting, it is interesting to recall the intuition of Ng–Jordan–Weiss spelled out earlier in Section 1. In a perfectly discriminable setting and for an appropriate choice of , would have eigenvalues equal to with associated eigenspace the span of while all other eigenvalues would typically remain of order . When the data become less discriminable, of these eigenvalues will become smaller with associated eigenvectors only partially aligning to . This remains valid until the eigenvalues become so small that they merge with the remaining spectrum. This therefore places our study at the cluster detectability limit beyond which clustering becomes (asymptotically) theoretically infeasible. Theorem 2 thus provides here the necessary and sufficient conditions for asymptotic detectability of classes in the Gaussian data setting, which are made explicit in Section 5 in several simple scenarios.
Proofs
As far as multidimensional objects are concerned, let us make the notation a bit more precise.
When is a vector or a diagonal matrix, means that the maximal entry of in absolute value is .
When is a square matrix, means that the operator norm of is .
When is a square matrix, we shall write when the operator norm of is and the vector is in the sense defined above.
At last, for a vector or a matrix, means that there is such that .
Note that definition c) below is quite surprising, as , but is in fact perfectly adapted to our context, where we have some matrix error terms which, thanks to some classical probabilistic phenomena, are of smaller order when observed through the vector than through their maximal eigenvector.
Note also that for a random matrix, as , we have
In the remainder of the proof, to make our expressions shorter and more readable, we shall regularly use the following conventions. Matrices will be indexed by blocks according to the partition , with being used for block in rows and in columns. In particular
2. Proof of Theorem 1
The main idea of the proof is to exploit the fact that, due to going to infinity, all off-diagonal entries of converge to the same limit in the regime of Assumption 1, which we shall demonstrate in the course of the proof to be the only non-trivial one. This will allow us to Taylor-expand each entry of to two non-vanishing orders, whereby “non-vanishing” means that the full matrix contribution (and not only its individual entries) in this order expansion has non-vanishing operator norm. It shall in particular appear that, while on the onset one may assume that higher Taylor orders ought to contribute less than smaller orders, the structure of the full matrix expansions underlies a more subtle reasoning.
To start, we shall operate a seemingly irrelevant centering operation on the ’s which shall considerably help simplifying the proof. Precisely, it will turn out convenient in the following to systematically recenter the vectors and around their empirical mean. As such, we shall define, for ,
and .
This centering procedure leads naturally one to introduce , i.e., the expected value of , as well as defined by .
Using the fact that , we have, for and ,
It is easy to see, using for example Lemmas 3 and 4, that
Let us then Taylor-expand around and control, in operator norm, the order of each resulting matrix term in
First, by (20), (19) allows one to claim that the error term of the entry-wise Taylor expansion will give rise to an error term, in , with operator norm . Following this argument, let us precisely identify the non-vanishing terms in the Taylor expansion of . By (19), the terms associated with the entries , and will all give rise to a error term. Besides, similar to (20), we get
where we denoted the restriction of to class elements, , and we recall that .
We shall now differentiate the study of the cases away from zero and .
As a consequence of the above, under the assumption that , we may write
where is the matrix defined by
and , with , and are the symmetric matrices
The division of into , , and is obviously related here to the fact that has operator norm , has operator norm , while is of order . It is already interesting to note that, from the result above, is asymptotically equivalent to a type of spiked models in the sense that is of finite rank and is summed up to which, under reasonable conditions, does not exhibit spikes by itself.
We next address the expansion of . For this, using Equation (21) and the convention for , we write
We shall importantly use in what follows the fact that which shall help discard quite a few terms (and which is the main motivation for centering and in the first place).
Let us first provide estimates for the quantities involving and that we shall develop. In particular, with the estimate
Besides, applying to the above estimates gives
Finally, recalling that , with bounded and standard Gaussian independent across , we get from [BS98] that .
Getting back to , with the above estimates, identifying as the leading order term, we have
where stands for the squared diagonal matrix.
With the Taylor expansions of and in hand, we may now obtain the Taylor expansion of their left- and right-products, so to retrieve that of . Using the sub-multiplicativity of the operator norm, we precisely find from (21) and (23)
With the same strategy, we then have finally
At this point, it is worth mentioning that, although absolutely not fathomable from the expression above, computer simulations suggest that the spectrum of is composed of an isolated eigenvalue of magnitude and importantly of eigenvalues of order . Nonetheless, surprisingly at first, the above approximation of still contains terms of order ; this is explained by the fact that those terms result from the Taylor expansion of the leading eigenspace of dimension one. Fortunately, we precisely know the leading eigenvector of to be , and thus we may project orthogonally to it without affecting the eigenvalue-eigenvector pairs, but for this single isolated eigenvector. This will allow us to retrieve a matrix, , the eigenvalues of which are expected to be all of order .
Let us start by evaluating the vector (which is simply the diagonal matrix turned to a vector). We have
Then, applying and on each side of (or alternatively, taking the squared norm of the above), we get
From the above and the previously derived expression of , we finally retrieve the expression for . Before proceeding to the full calculus, let us focus on the terms of operator norm of order and .
The only term of order arises from , which is present in both and and thus vanishes in . More interesting are the terms of order . These sum in as
We thus obtain a first conclusion, which corroborate the aforementioned simulations results, about the spectrum of being almost surely of operator norm . And thus, the spectrum of is composed of an isolated eigenvalue equal to and of remaining eigenvalues of order .
Let us now clarify the resulting expression for . Although the terms to be considered are apparently numerous, similar to , they all contribute to a small rank matrix but for , and thus we shall write
for a small rank perturbation matrix , symmetric, with importantly operator norm. As such, note already that, since and , we may freely replace by and by in what follows, to the expanse of in operator norm. We shall use this simpler notation from now on.
With this remark in mind, let us establish minimal descriptions for and . After development of the remaining subparts of , excluding the term proportional to , we obtain
and for the remaining subparts of ,
Altogether, recalling the notations , , and , this is finally
This concludes the proof for the case where is away from zero.
Reproducing similar step as above (without factoring in both and ), when , we have the simpler following expression (which happens to correspond to the limit of the previous formula).
3. Proof of Proposition 1
Recall from our previous computations that
where the RHS dominant term is a random vector of independent entries with mean
Besides, each entry is asymptotically Gaussian (possibly with null variance) by the central limit theorem under Lindberg’s condition. Here again, since , the result still holds if we replace by , and we obtain the sought for statement of Proposition 1.
As a next step for the understanding of the inner structure of , we need to explore the behavior of , which is provided by Lemma 1 and further by Lemma 2, which are proved next.
4. Proofs of Lemma 1 and Lemma 2
5. Proof of Theorem 2
which, up to multiplication by and addition of , provides the isolated eigenvalues of . Factoring out (of smallest absolute eigenvalue away from zero) and using Sylverster’s identity, this is equivalent to solving for all large , almost surely
The main technical difficulty arises for which depends clearly on , but which in fact behaves, as far as our estimators are concerned, as if it were independent. From Proposition 1 and Remark 8, denoting , for some having i.i.d. zero mean, -variance entries. Although is not independent of , we can show that , which, by the independence of the entries of , all of variance , leads to , which is simply . To obtain this fact rigorously, we may, as in the proof of Lemmas 1 and 2 (see details in [BC16]), exploit the Gaussian integration-by-parts and Nash–Poincaré inequality method [PS11]; precisely, we obtain that and , from which the result unfolds. The calculus is however painstaking and is not further detailed.
Finally we show that all (block) cross-terms of vanish. To this end, with , one may use the polar decomposition with , , independent and , Haar-distributed on the orthogonal group. With this notation, it is easily shown by conditioning over the and that can be written as the inner product of a bounded norm deterministic vector and a unitarily invariant random vector, as long as are independent of , with , . This implies by standard results that . This readily implies that . Similarly, with the same extra care as above to account for the dependence between and , we get , as well as .
Proceeding to the complete calculus of the deterministic approximation for , we obtain , where
Our objective is now to find the solutions to to then prove that the eigenvalues of are asymptotically those real ’s cancelling the determinant of .
At this point, two cases must be differentiated, according to whether or not. Let us start with the more interesting away from zero case.
In this scenario, using the Schur complement formula, with obvious block-wise notations following the structure of (25), we have
The matrix is explicitly given by
in the notations of Theorem 2. Note now that has right eigenvector and left eigenvector both associated with the eigenvalue . Thus, provided such a is away from , when , that is, when . Therefore, we recover here precisely the (possibly isolated) zero eigenvalue of (as we should).
Now, note that, for all ’s distant from , is away from zero, so that is always a right eigenvector associated with a non-zero eigenvalue. Similarly, since , and is always a left eigenvector with the same eigenvalue. Thus, since all other left-eigenvectors must be orthogonal to and all other right-eigenvectors orthogonal to , the zero eigenvalues of must be the same as those of which is precisely , except for the eigenvalue having eigenvectors and . But and , which is away from zero. To conclude, the sought-for isolated eigenvalues of (distinct from zero) correspond to those ’s away from , distant from and such that is away from zero, which are such that has zero eigenvalues.
5.2. h(τ,z)→0→ℎ𝜏𝑧0h(\tau,z)\to 0
In this scenario, as diverges without bound, the study performed in the previous paragraph will no longer be valid in the final arguments of the proof (see next paragraph). As such, we are left with studying from (25) directly. Although not easy to fully investigate, a few results already come. For instance, in the case where , note that if is not empty and thus contains at least a , with multiplicity one unless the same coincidentally induces the upper-left submatrix of to be singular.
5.3. Completion of the proof
almost surely. As both sides are integers and correspond to the number of zeros of the respective denominators (which have no pole away from ), we find that the multiplicity of an eigenvalue of is the same as that of its deterministic limit leading to a root of . Such , if satisfying , must then have the same multiplicity as a root of . If instead , then the multiplicity of is the multiplicity of zero as an eigenvalue of (which in general will be one).
Assuming now , Theorem 1 gives
Up to a shift by the constant , we are then to solve
which, again by Sylverster’s identity, is equivalent to solving, for away from zero,
If is at macroscopic distance from zero, this is asymptotically the same as finding for which has a zero eigenvalue, where
6. Proof of Theorem 4
By Woodbury’s identity, this further reads
As is away from , which asymptotically contains all the spectrum of , the left right-hand side term is asymptotically zero, almost surely. We are then left with studying the rightmost term. This term comprises which is a submatrix of evaluated in (24) in the previous section, and which we know also from the previous section to be (with defined in (25)). We shall next evaluate .
with defined in (26) as . Making these terms explicit and post multiplying by then gives, in block definition
where, for given in the statement of Theorem 4, we defined .
With (in the statement of Theorem 2), (24), and (29) at hand (at this point, since vanishes outside the first block, we only need the blocks , , and of ), we then explicitly evaluate as
As this is the integrand of the term of interest in (7.6), one must evaluate the associated residue and thus we are interested here in the values of lying within such that is singular. Let us first consider those ’s for which remains away from zero. As seen in the proof of Theorem 2, the poles of interest here are either , which is directly associated with the eigenvalue of and thus not of interest here, or the ’s such that has a zero eigenvalue with left-eigenvector orthogonal to (and right-eigenvector orthogonal to ). Such left- and right-eigenvectors associated with the zero eigenvalues of are also those of associated with the same eigenvalues. We therefore conclude that
almost surely, where in the second equality we used the fact that the residue of must have right-eigenvectors orthogonal to , i.e., writing in eigenvalue decomposition, and thus, since is not close to zero, . Our result is then concluded by noticing that, for such that has a zero eigenvalue with multiplicity , and with the previous notation (recalling also that )
The derivative in the denominator above is . But and , so that finally
with . This concludes the proof in the case where no satisfying is found close to .
Let us now consider the residue associated to the hypothetical (real) ’s for which . Then, if is away from zero, as , tends to a rank-one matrix proportional to . Thus, with the same reasoning as previously,
with and the eigenvectors of associated to its vanishing eigenvalues. In the limit, the denominator is well defined, unless coincides (or gets asymptotically close) to another of the ’s identified in Theorem 2. Discarding this situation, and realizing that the denominator must tend to zero, we thus find that the residue associated to is zero. If instead , is well defined by extension by continuity in , and there is again no residue.
This completes the proof of Theorem 4 since, as in the statement of the theorem is isolated from the other eigenvalues, one can set to be a segment containing solely , all other eigenvalues being kept away.
The proof of Theorem 5 follows straightforwardly from the previous proof and is thus not commented any further.
7. Proof of Theorem 6
The first part of the proof follows the arguments for the proof of Theorem 4. Precisely, we have here, for a contour neither enclosing such that nor enclosing the eigenvalue of ,
where we only need to evaluate the new term since both and (as a submatrix of ) are known. For the former, as in previous derivations, we can show that behaves as if it were independent of when it comes to evaluating such bilinear forms. Since has independent zero mean entries and is supported on the indices of class and there has i.i.d. entries of variance , applying Lemma 1 along with a quadratic-form-close-to-the-trace argument, we obtain
Together with the previous results on and , this finally gives
Since does not contain the eigenvalue of , we may once more replace by and by , to obtain
which, by the relation (the latter leading to no residue), gives the result.
where . This is further written as
The integrand is essentially composed of the term which is obtained from Lemma 2 as
(where , , and are defined in (11)), and of the terms and , obtained from (29). After a straightforward calculus and additionally using the fact that or , as well as , we find
Taking the residues and over and successively, we retrieve the sought-for result. The same derivations can be performed for the case where .
Appendix: concentration lemmas
The following lemma is extracted from [E11, Lemma 2.12].
Let us fix and consider some independent complex centered random variables with variance such that for each , for all ,
where is a constant depending only on and .
The following lemma can be found in [RV13] (see also [HS71]). It states roughly that has order at most .