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V 2� E � B � where V ∼ Q. Proposition G.3. Let (W1, W2) ∼ N �� 0d 0d � , � σ2 1 ρ ρ σ2 2 � ⊗ Id � . Let B ∈ Rd×d denote a sequence (indexed by d) of deterministic matrices such that the empirical spectral distribution of 1 dB converges to the law of a random variable B. Then lim d→∞ 1 dE � W ⊤ 1 BW2 � = ρE � B � . Proposition G.4 (Nishimori identity). Let (X, Y ) be two random variables. Let k ≥ 1 and X1, · · · , Xk be k i.i.d. samples (given Y ) from the distribution law(X | Y ). Denote by ⟨·⟩, E[·]
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the expectations with respect to law(X | Y ) and law(X, Y ), respectively. Then for all continuous bounded function f, it holds that E[⟨f(Y, X1, · · · , Xk)⟩] = E[⟨f(Y, X1, · · · , Xk−1, X)⟩]. Proposition G.5 (Conditional distribution of Gaussians). Let d ≥ 2 and 1 ≤ p ≤ d − 1 be integers. Let � G1 G2 � ∼ N �� µ1 µ2 � , �Σ1,1 Σ1,2 Σ⊤ 1,2 Σ2,2 �� be a d-dimensional Gaussian random vector, where G1 ∈ Rp, G2 ∈ Rd−p, µ1 ∈ Rp, µ2 ∈
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Σ⊤ 1,2 Σ2,2 �� be a d-dimensional Gaussian random vector, where G1 ∈ Rp, G2 ∈ Rd−p, µ1 ∈ Rp, µ2 ∈ Rd−p, Σ1,1 ∈ Rp×p, Σ1,2 ∈ Rp×(d−p), Σ2,2 ∈ R(d−p)×(d−p). Then for any g2 ∈ Rd−p, the distribution of G1 conditioned on G2 = g2 is given by G1 | {G2 = g2} ∼ N(µ′ 1, Σ′ 1) where µ′ 1 = µ1 + Σ1,2Σ−1 2,2(g2 − µ2) ∈ Rp, Σ′ 1 = Σ1,1 − Σ1,2Σ−1 2,2Σ⊤ 1,2 ∈ Rp×p and Σ−1 2,2 denotes the generalized inverse of Σ2,2. 49 Proposition G.6 (Chain rule of derivatives). Let A ∈ Rn×n and f : Rn → Rn. Let x ∈ Rn and
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49 Proposition G.6 (Chain rule of derivatives). Let A ∈ Rn×n and f : Rn → Rn. Let x ∈ Rn and �x := Ax. Then for any i, j ∈ [n], ∂ ∂xi (Af(Ax))i = n � j=1 n � k=1 Ai,jAk,i ∂f(�x)j ∂�xk , where f(�x)j ∈ R denotes the j-th (j ∈ [n]) output of f(�x) ∈ Rn. Proof. The proof follows from elementary applications of the chain rule for derivatives. Writing A = [a1 · · · an]⊤ and f = [f1 · · · fn]⊤, we have ∂ ∂xi fj(Ax) = ∂ ∂xi fj(⟨a1, x⟩, · · · , ⟨an, x⟩) = n � k=1 ∂kfj(Ax)∂⟨ak, x⟩ ∂xi = n � k=1 Ak,i∂kfj(�x),
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fj(Ax) = ∂ ∂xi fj(⟨a1, x⟩, · · · , ⟨an, x⟩) = n � k=1 ∂kfj(Ax)∂⟨ak, x⟩ ∂xi = n � k=1 Ak,i∂kfj(�x), where ∂kfj denotes the partial derivative of fj : Rn → R with respect to its k-th argument. Then, ∂ ∂xi (Af(Ax))i = n � j=1 Ai,j ∂ ∂xi fj(Ax) = n � j=1 n � k=1 Ai,jAk,i∂kfj(�x), as claimed. Proposition G.7 (Stein’s lemma [65]). Let W ∼ N(0, σ2) and let f : R → R be such that both expectations below exist. Then E[Wf(W)] = σ2E[f ′(W)].
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expectations below exist. Then E[Wf(W)] = σ2E[f ′(W)]. Proposition G.8 (Gaussian Poincaré inequality [15, Theorem 3.20]). Let X ∼ N(0n, In) and f : Rn → R a differentiable function. Then Var[f(X)] ≤ E � ∥∇f(X)∥2 2 � . Proposition G.9 (Bounded difference inequality [15, Corollary 3.2]). Let U ⊂ R and f : Un → R a function such that there exist c = (c1, · · · , cn) ∈ Rn ≥0 satisfying for all i ∈ [n], sup (x1,··· ,xn,x′ i)∈Un+1|f(x1, · · · , xi−1, xi, xi+1, · · · , xn) − f(x1, · · · , xi−1, x′
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sup (x1,··· ,xn,x′ i)∈Un+1|f(x1, · · · , xi−1, xi, xi+1, · · · , xn) − f(x1, · · · , xi−1, x′ i, xi+1, · · · , xn)| ≤ ci. Then if X ∈ Un is a random vector consisting of independent elements, we have Var[f(X)] ≤ ∥c∥2 2/4. Proposition G.10 ([59, Lemma 3.2]). If f, g are differentiable convex functions, then for any a ∈ R and a′ > 0, |f ′(a) − g′(a)| ≤ g′(a + a′) − g′(a − a′) + B/a′, where B := |f(a + a′) − g(a + a′)| + |f(a − a′) − g(a − a′)| + |f(a) − g(a)|.
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where B := |f(a + a′) − g(a + a′)| + |f(a − a′) − g(a − a′)| + |f(a) − g(a)|. Definition G.1 (Monotone conjugate). Let f : R≥0 → R be a non-decreasing convex function. Its monotone conjugate f ∗ is defined as f ∗(x) = sup y≥0 xy − f(y). Proposition G.11 ([49, Proposition C.1]). Let I ⊂ R be an interval and (fn : I → R)n be a sequence of convex functions converging pointwise to f. Then for all t ∈ I such that the following quantities exist, lim s↑t f ′(s) ≤ lim inf n→∞ lim s↑t f ′ n(s) ≤ lim sup n→∞ lim
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quantities exist, lim s↑t f ′(s) ≤ lim inf n→∞ lim s↑t f ′ n(s) ≤ lim sup n→∞ lim s↓t f ′ n(s) ≤ lim s↓t f ′(s). Proposition G.12 ([49, Proposition C.6]). Let f, g: R≥0 → R be strictly convex differentiable functions and C := � (q1, q2) ∈ R2 ≥0 : q2 = f ′(q1), q1 = g′(q2) � . Then sup (q1,q2)∈C f(q1) + g(q2) − q1q2 = sup q1,q2≥0 q1q2 − f ∗(q2) − g∗(q1) = sup q1≥0 inf q2≥0 f(q1) + g(q2) − q1q2, and sup(q1,q2)∈C and supq1,q2≥0 are achieved at the same (q∗ 1, q∗ 2). 50
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Entrywise error bounds for low-rank approximations of kernel matrices Alexander Modell Department of Mathematics Imperial College London, U.K. [email protected] Abstract In this paper, we derive entrywise error bounds for low-rank approximations of kernel matrices obtained using the truncated eigen-decomposition (or singular value decomposition). While this approximation is well-known to be optimal with respect to the spectral and
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While this approximation is well-known to be optimal with respect to the spectral and Frobenius norm error, little is known about the statistical behaviour of individual entries. Our error bounds fill this gap. A key technical innovation is a delocalisation result for the eigenvectors of the kernel matrix corresponding to small eigenvalues, which takes inspiration from the field of Random Matrix Theory. Finally, we validate our theory with an empirical
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from the field of Random Matrix Theory. Finally, we validate our theory with an empirical study of a collection of synthetic and real-world datasets. 1 Introduction Low-rank approximations of kernel matrices play a central role in many areas of machine learning. Examples include kernel principal component analysis [Schölkopf et al., 1998], spectral clustering [Ng et al., 2001, Von Luxburg, 2007] and manifold learning [Roweis and Saul, 2000, Belkin and
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[Ng et al., 2001, Von Luxburg, 2007] and manifold learning [Roweis and Saul, 2000, Belkin and Niyogi, 2001, Coifman and Lafon, 2006], where they serve as a core component of the algorithms, and support vector machines [Cortes and Vapnik, 1995, Fine and Scheinberg, 2001] and Gaussian process regression [Williams and Rasmussen, 1995, Ferrari-Trecate et al., 1998] where they serve to dramatically speed up computation times.
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dramatically speed up computation times. In this paper, we derive entrywise error bounds for low-rank approximations of kernel matrices obtained using the truncated eigen-decomposition (or singular value decomposition). Entrywise error bounds are important for a number of reasons. The first is practical: in applications where individual errors carry a high cost, such as system control and healthcare, we should seek methods
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individual errors carry a high cost, such as system control and healthcare, we should seek methods with low entrywise error. The second is theoretical: good entrywise error bounds can lead to improved analyses of learning algorithms which use them. For this reason, a wealth of literature has emerged establishing entrywise error bounds for a variety of matrix estimation problems, such as covariance estimation [Fan et al., 2018, Abbe et al.,
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2022], matrix completion [Candes and Recht, 2012, Chi et al., 2019], phase synchronisation [Zhong and Boumal, 2018, Ma et al., 2018], reinforcement learning [Lei, 2019], community detection [Balakrishnan et al., 2011, Lyzinski et al., 2014, Eldridge et al., 2018, Lei, 2019, Mao et al., 2021] and graph inference [Cape et al., 2019, Rubin-Delanchy et al., 2022] to name a few. 1.1 Contributions • Our main result (Theorem 1) is an entrywise error bound for the low-rank approximation
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• Our main result (Theorem 1) is an entrywise error bound for the low-rank approximation of a kernel matrix. Under regularity conditions, we find that for kernels with polynomial eigenvalue decay, λi = O(i−α), we require a polynomial-rank approximation, d = Ω(n1/α), to 1 arXiv:2405.14494v1 [math.ST] 23 May 2024 achieve entrywise consistency. For kernels with exponential eigenvalue decay, λi = O(eβiγ), we require a (poly)log-rank approximation, d > log1/γ(n1/β).
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we require a (poly)log-rank approximation, d > log1/γ(n1/β). • The main technical contribution of this paper is to establish a delocalisation result for the eigenvectors of the kernel matrix corresponding to small eigenvalues (Theorem 2), the proof of which draws on ideas from the Random Matrix Theory literature. To our knowledge, this is the first such result for a random matrix with non-zero mean and dependent entries.
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is the first such result for a random matrix with non-zero mean and dependent entries. • Along the way, we prove a novel concentration inequality for the distance between a random vector (with a potentially non-zero mean) and a subspace (Lemma 1), which may be of independent interest. • We complement our theory with an empirical study on the entrywise errors of low-rank approximations of the kernel matrices on a collection of synthetic and real datasets. As an
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approximations of the kernel matrices on a collection of synthetic and real datasets. As an aside, we discover an unexpected double-decent phenomenon in the quantiles of the entrywise errors in some of our datasets which our theory cannot explain. 1.2 Related work A complementary result to ours is a deterministic error bound by Udell and Townsend [2019] who use the Johnson–Lindenstrauss lemma to upper bound the best-possible entrywise error of
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who use the Johnson–Lindenstrauss lemma to upper bound the best-possible entrywise error of a low-rank approximation of a matrix in terms of its spectral norm. While their result is of a fundamentally different nature to ours, their informal conclusion that “nice kernel matrices are of approximately log-rank”1 aligns with ours for kernels with exponential eigenvalue decay. However, we find that the story is more nuanced in general.
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we find that the story is more nuanced in general. Our proof strategy draws heavily on ideas from the Random Matrix Theory literature, where delocalisation results have been established for certain classes of zero-mean random matrices with independent entries [Erdős et al., 2009b,a, Tao and Vu, 2011, Rudelson and Vershynin, 2015, Vu and Wang, 2015]. In addition, our result is made possible by recent relative eigenvalue concentration
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Wang, 2015]. In addition, our result is made possible by recent relative eigenvalue concentration bounds for kernel matrices [Braun, 2006, Valdivia, 2018, Barzilai and Shamir, 2023], which improve upon classical absolute concentration bounds [Rosasco et al., 2010] which would not provide sufficient control for our purposes. 1.3 Big-O notation and frequent events We use the standard big-O notation where an = O(bn) (resp. an = Ω(bn)) means that for
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We use the standard big-O notation where an = O(bn) (resp. an = Ω(bn)) means that for sufficiently large n, an ≤ Cbn (resp. an ≥ Cbn) for some constant C which doesn’t depend on the parameters of the problem. We will occasionally write an ≲ bn to mean that an = O(bn). In addition, we say that an event En holds with overwhelming probability if for every c > 0, P(En) ≥ 1 − O(n−c), where the hidden constant is allowed to depend on c. 2 Setup
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P(En) ≥ 1 − O(n−c), where the hidden constant is allowed to depend on c. 2 Setup We begin by describing the setup of our problem. We suppose that we observe n, p-dimensional data points {xi}n i=1, which we assume were drawn i.i.d. from some probability distribution ρ, supported on a set X. Given a symmetric kernel k : X × X → R, we construct the n × n kernel matrix K, with entries K(i, j) := k(xi, xj).
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matrix K, with entries K(i, j) := k(xi, xj). 1Udell and Townsend [2019] refer to the class of kernel matrices as latent variable models, and this quote is paraphrased from the statement “nice latent variables models are of log-rank”. 2 We will assume throughout that the kernel is positive-definite, continuous and bounded. Let �Kd denote the “best” rank-d approximation of K, in the sense that �Kd satisfies �Kd := arg min K′:rank(K′)=d ∥K − K′∥ξ , (1)
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�Kd := arg min K′:rank(K′)=d ∥K − K′∥ξ , (1) where ∥·∥ξ is a rotation-invariant norm, such as the spectral or Frobenius norm. Then by the Eckart-Young-Mirsky theorem [Eckart and Young, 1936, Mirsky, 1960], �Kd is given by the truncated eigen-decomposition of K, i.e. �Kd = d � i=1 �λi�ui�u⊤ i where {�λi}n i=1 are the eigenvalues of K (counting multiplicities) in decreasing order, and {�ui}n i=1 are corresponding eigenvectors.
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i=1 are corresponding eigenvectors. We now introduce some population quantities which will form the basis of our theory. Let L2 ρ denote the Hilbert space of real-valued square integrable functions with respect to ρ, with the inner product defined as ⟨f, g⟩ρ = � f(x)g(x)dρ(x). We define the integral operator K : L2 ρ → L2 ρ by (Kf) (x) = � k(x, y)f(y)dρ(y) which is the infinite sample limit of 1 nK. The operator K is self-adjoint and compact [Hirsch and
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which is the infinite sample limit of 1 nK. The operator K is self-adjoint and compact [Hirsch and Lacombe, 1999], so by the spectral theorem for compact operators, there exists a sequence of eigenvalues {λi}∞ i=1 (counting multiplicities) in decreasing order, with corresponding eigenfunctions {ui}∞ i=1 which are orthonormal in L2 ρ, such that Kui = λiui. Moreover, by the classical Mercer’s theorem [Mercer, 1909, Steinwart and Scovel, 2012], the kernel k can be decomposed into k(x, y) = ∞ � i=1
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k can be decomposed into k(x, y) = ∞ � i=1 λiui(x)ui(y) (2) where the series converges absolutely and uniformly in x, y. 3 Entrywise error bounds This section is devoted to our main theoretical result. We begin by discussing our assumptions, before presenting our main theorem and giving some special cases of kernels which fit within our framework. In our asymptotics, we will assume that k and ρ are fixed, and that the number of sample n goes
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In our asymptotics, we will assume that k and ρ are fixed, and that the number of sample n goes to infinity. This places us in the so-called low-dimensional regime, in which the dimension p of the input space is considered fixed. We shall assume that the eigenvalues of the kernel exhibit either polynomial decay, i.e. λi = O(i−α) for some α > 1, or exponential decay, i.e. λi = O(e−βiγ) for some β > 0 and 0 < γ ≤ 1. We
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for some α > 1, or exponential decay, i.e. λi = O(e−βiγ) for some β > 0 and 0 < γ ≤ 1. We will refer to these two hypotheses as (P) and (E) respectively. We also assume a corresponding hypothesis on the supremum-norm growth of the eigenfunctions. Under (P), we assume that ∥ui∥∞ = O(ir) with α > 2r + 1, and under (E), we assume that ∥ui∥∞ = O(esiγ) with β > 2s. Our eigenvalue decay hypothesis is commonplace in the kernel literature [Braun, 2006, Ostrovskii
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Our eigenvalue decay hypothesis is commonplace in the kernel literature [Braun, 2006, Ostrovskii and Rudi, 2019, Xu, 2018, Lei, 2021], and can be related to the smoothness of the kernel. For example, the decay of the eigenvalues is directly implied by a Hölder or Sobolev-type smoothness hypothesis on the kernel (see, for example, Nicaise [2000], Belkin [2018], Section 2.2 of Xu [2018], 3 λi ∥ui∥∞ (P) O (i−α) O (ir) α > 2r + 1 (E) O � e−βiγ� O � esiγ� β > 2s, 0 < γ ≤ 1 ∆i Γi (R) O(λa i ) O(λb i)
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(P) O (i−α) O (ir) α > 2r + 1 (E) O � e−βiγ� O � esiγ� β > 2s, 0 < γ ≤ 1 ∆i Γi (R) O(λa i ) O(λb i) 1 ≤ a < b/16 Table 1: Summary of the hypotheses (P), (E) and (R). Section 5 of Valdivia [2018], Scetbon and Harchaoui [2021] and Proposition 2 in this paper). We don’t consider a finite-rank (say, D) hypothesis, since in this case the maximum entrywise is trivially zero whenever d ≥ D. Our hypothesis on the supremum norm of the eigenfunctions is necessary to control the deviation of
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Our hypothesis on the supremum norm of the eigenfunctions is necessary to control the deviation of the sample eigenvectors from their corresponding population eigenfunctions, and is a requirement of eigenvalue bounds we employ. In the literature, it is common to see much stronger assumptions, such as uniformly bounded eigenfunctions [Williamson et al., 2001, Lafferty et al., 2005, Braun, 2006], which do not hold for many commonly-used kernels (see Mendelson and Neeman [2010],
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2006], which do not hold for many commonly-used kernels (see Mendelson and Neeman [2010], Steinwart and Scovel [2012], Zhou [2002] and Barzilai and Shamir [2023] for discussion). This assumption is reminiscent of the incoherence assumption [Candes and Recht, 2012] in the low-rank matrix estimation literature — a supremum norm bound on population eigenvectors — which governs the hardness of compressed sensing and eigenvector estimation problems [Candès and Tao,
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governs the hardness of compressed sensing and eigenvector estimation problems [Candès and Tao, 2010, Keshavan et al., 2010, Chi et al., 2019, Abbe et al., 2020, Chen et al., 2021]. In addition, we introduce a regularity hypothesis, which we will refer to as (R), which relates to the following two quantities: ∆i = max j≥i {λj − λj+1} which measures the largest eigengap after a certain point in the spectrum, and Γi = ∞ � j=i+1 �� uj(x)dρ(x) �2
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Γi = ∞ � j=i+1 �� uj(x)dρ(x) �2 which measures the squared residual after projecting the unit-norm constant function onto the first i eigenfunctions. Under (R), we assume that ∆i = Ω (λa i ) and Γi = O � λb i � with 1 ≤ a < b/16 ≤ ∞. A sufficient condition for (R) to hold, is that the first eigenfunction is constant. This holds, for example, when k is a dot-product kernel and ρ is a uniform distribution on a hypersphere. In such
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example, when k is a dot-product kernel and ρ is a uniform distribution on a hypersphere. In such scenarios, Γi = 0 for all i ≥ 1 and it is not necessary to make any assumptions on the eigengap quantity ∆i. We remark that (R) permits repeated eigenvalues in the spectrum of K, which occur for many commonly-used kernels, but which are often precluded in the literature [Hall and Horowitz, 2007, Meister, 2011, Lei, 2014, 2021].
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Horowitz, 2007, Meister, 2011, Lei, 2014, 2021]. The hypotheses (P), (E) and (R) are summarised in Table 1. We are now ready to state our main theorem. Theorem 1. Suppose that k is a symmetric, positive-definite, continuous and bounded kernel and ρ is a probability measure which satisfy (R) and one of either (P) or (E). If the hypothesis (P) holds and d = Ω � n1/α� , then ��� �Kd − K ��� max = O � n− α−1 α log(n) � (3) with overwhelming probability. If the hypothesis (E) holds and d > log1/γ(n1/β), then
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� (3) with overwhelming probability. If the hypothesis (E) holds and d > log1/γ(n1/β), then ��� �Kd − K ��� max = O � n−1� with overwhelming probability. 4 3.1 Special cases In this section, we provide some examples of kernels which satisfy the assumptions of Theorem 1. Proofs of the propositions in this section are given in Section A of the appendix. We start with a canonical example of a radial basis kernel. Proposition 1. Suppose k(x, y) = exp � −∥x − y∥2/2ω2� is a radial basis kernel, and ρ ∼
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Proposition 1. Suppose k(x, y) = exp � −∥x − y∥2/2ω2� is a radial basis kernel, and ρ ∼ N(0, σ2Ip) is a isotropic Gaussian distribution on Rp. Then the hypotheses (E) and (R) are satisfied with β = log �1 + υ + √1 + 2υ υ � , γ = 1 where υ := 2σ2/ω2. For this example, the eigenvalues and eigenfunctions were explicitly calculated in Zhu et al. [1997] (see also Shi et al. [2008] and Shi et al. [2009]), and we are able to verify the assumptions by direct calculation.
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calculation. For our second example, we consider the case that ρ is the uniform distribution on a hypersphere Sp−1, and k is a dot-product kernel. In this setting, we are able to replace our assumptions with a smoothness hypotheses on the kernel. Note that this class of kernels includes those which are functions of Euclidean distance, since on the sphere we have the identity ∥x − y∥2 = 2 − 2 ⟨x, y⟩. Proposition 2. Suppose that k(x, y) = f(⟨x, y⟩) ≡ ∞ � i=0 bi (⟨x, y⟩)i
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Proposition 2. Suppose that k(x, y) = f(⟨x, y⟩) ≡ ∞ � i=0 bi (⟨x, y⟩)i is a dot-product kernel and ρ is the uniform distribution on the hypersphere Sp−1 with p ≥ 3. If there exists a > (p2 − 4p + 5)/2 such that bi = O(i−a), then (P) and (R) are satisfied with α = 2a + p − 3 p − 2 . Alternatively, if there exists 0 < r < 1 such that bi = O(ri), then (E) and (R) are satisfied with β = (p − 1)! C log(1/r), γ = 1 p − 1 for some universal constant C > 0.
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β = (p − 1)! C log(1/r), γ = 1 p − 1 for some universal constant C > 0. In this example, the eigenfunctions posses the property that they do not depend on the choice of kernel, and are made up of spherical harmonics [Smola et al., 2000]. In particular, the first eigenfunction is constant, and therefore (R) is satisfied automatically. The eigenvalue bounds are derived in Scetbon and Harchaoui [2021], and we make use of a supremum norm bound for spherical harmonics in Minh et al. [2006]. 4 Proof of Theorem 1
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spherical harmonics in Minh et al. [2006]. 4 Proof of Theorem 1 In this section, we outline the proof of Theorem 1. Without loss of generality, we will assume that k is upper bounded by one. We cover the main details here, and defer some of the technical details to the appendix. By the Eckart-Young-Mirsky theorem, we have that ��� �Kd − K ��� max := max 1≤i,j≤n ��� �Kd(i, j) − K(i, j) ���= ��� max 1≤i,j≤n n � l=d+1 �λl�ul(i)�ul(j) ��� ≤ n � l=d+1 ���λl ��· max d<l≤n ∥�ul∥2 ∞ . 5
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���= ��� max 1≤i,j≤n n � l=d+1 �λl�ul(i)�ul(j) ��� ≤ n � l=d+1 ���λl ��· max d<l≤n ∥�ul∥2 ∞ . 5 Using a concentration bound due to Valdivia [2018], we are able to show that n � l=d+1 ���λl ��= � O � n1/α log(n) � under (P) with d = Ω � n1/α� O (1) under (E) with d > log1/γ(n1/β). (4) with overwhelming probability, the details of which are given in Section B of the appendix. Then, the proof boils down to showing the following result, which we state as an independent theorem.
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the proof boils down to showing the following result, which we state as an independent theorem. Theorem 2. Assume the setting of Theorem 1, then simultaneously for all d + 1 ≤ l ≤ n, ∥�ul∥∞ = O � n−1/2� (5) with overwhelming probability. When a unit eigenvector satisfies (5) (up to log factors), it is said to be completely delocalised. There is a now expansive literature in the field of Random Matrix Theory proving the delocalisation
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There is a now expansive literature in the field of Random Matrix Theory proving the delocalisation of the eigenvectors of certain mean-zero random matrices with independent entries [Erdős et al., 2009b,a, Tao and Vu, 2011, Rudelson and Vershynin, 2015, Vu and Wang, 2015]. Theorem 2 may be of independent interest since to our knowledge, it is the first eigenvector delocalisation result for a random matrix with non-zero mean and dependent entries.
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for a random matrix with non-zero mean and dependent entries. To prove Theorem 2, we take inspiration from a proof strategy employed in Tao and Vu [2011] (see also Erdős et al. [2009b]) which makes use of an identity relating with eigenvalues and eigenvectors of a matrix with that of its principal minor. The non-zero mean, and dependence between the entries of a kernel matrix present new challenges which require novel technical insights and tools and make up the bulk of our technical contribution.
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and make up the bulk of our technical contribution. Proof of Theorem 2. By symmetry and a union bound, to prove Theorem 2, it suffices to establish this bound for the first coordinate of �ul for some an arbitrary index d < l ≤ n. We shall let �K denote the bottom right principal minor of K , that is the n − 1 × n − 1 matrix such that K = � a b⊤ b �K � where and let a = k(x1, x1) and b = (k(x1, x2), . . . , k(x1, xn))⊤. We will denote the ordered-by-
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where and let a = k(x1, x1) and b = (k(x1, x2), . . . , k(x1, xn))⊤. We will denote the ordered-by- magnitude eigenvalues and corresponding eigenvectors of �K by {�λl}n−1 l=1 and {�ul}n−1 l=1 respectively. By Lemma 41 of Tao and Vu [2011], we have the following remarkable identity: �ul(1)2 = 1 1 + �n−1 j=1 ��λj − �λi �−2� �u⊤ j b �2 . (6) In addition, Cauchy’s interlacing theorem tells us that the eigenvalues of K and �K interlace, i.e.
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In addition, Cauchy’s interlacing theorem tells us that the eigenvalues of K and �K interlace, i.e. �λi ≤ �λi ≤ �λi+1 for all 1 ≤ i ≤ n − 1. By (4) we have that |�λi| = O(1) for all d + 1 ≤ i ≤ n with overwhelming probability and so by Cauchy’s interlacing theorem, we can find a set of indices J ⊂ {d + 1, . . . , n − 1} with |J| ≥ (n − d)/2 such that |�λj − �λi| = O (1) for all j ∈ J. Combining this observation with (6), we have that n−1 � j=1 ��λj − �λi �−2� �u⊤ j b �2 ≥ � j∈J ��λj − �λi �−2� �u⊤ j b
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n−1 � j=1 ��λj − �λi �−2� �u⊤ j b �2 ≥ � j∈J ��λj − �λi �−2� �u⊤ j b �2 ≳ ∥πJ(b)∥2 . (7) where πJ denotes the orthogonal projection onto the subspace spanned by {�uj}j∈J. So, to establish (5), it suffices to show that ∥πJ(b)∥2 = Ω(n) (8) 6 with overwhelming probability. We condition on x1, so that b is a vector of independent random variables and denote its conditional mean by ¯b, which is a constant vector whose entries are less than one.
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than one. To obtain the lower bound (8), we prove a novel concentration inequality for the distance between a random vector and a subspace, which may be of independent interest. Our lemma generalises a similar result in Tao and Vu [2011] which holds only for random vectors with zero mean. The proof is provided in Section C of the appendix. Lemma 1. Let a ∈ Rn be a random vector with mean ¯a := Ea whose entries are independent and
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Lemma 1. Let a ∈ Rn be a random vector with mean ¯a := Ea whose entries are independent and are bounded in [0, 1] almost surely. Let H be a subspace of dimension q ≥ 4 and πH the orthogonal projection onto H. If H is such that ∥πH(¯a)∥ ≤ 2q1/4, then for any t ≥ 8 P ����∥πH (a)∥ − q1/2��� ≥ t � ≤ 4 exp � −t2/32 � . In particular, one has ∥πH (a)∥ = q1/2 + O � log1/2(n) � (9) with overwhelming probability. Returning to the main thread, we claim for the moment that ∥πJ(¯b)∥ ≤ 2|J|1/4. Then by Lemma 1
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Returning to the main thread, we claim for the moment that ∥πJ(¯b)∥ ≤ 2|J|1/4. Then by Lemma 1 we have that, conditional on x1, ∥πJ(b)∥2 ≳ |J| ≥ (n − d)/2 = Ω(n) with overwhelming probability. This holds for all x1 ∈ X and therefore establishes (8). To complete the proof, then, it remains to prove our claim, and it is here where we require the regularity hypothesis (R). The proof of the claim is quite involved, so we defer the details to Section D of the
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appendix, given which, the proof of Theorem 1 is complete. 5 Experiments 5.1 Datasets and setup To see how our theory translates into practice, we examine the maximum entrywise error of the low-rank approximations of kernel matrices derived from a synthetic dataset and a collection of five real-world data sets, which are summarised in the following table. Dataset Description # Instances # Dimensions GMM simulated data from a Gaussian mixture model 1,000 10 Abalone physical measurements of Abalone trees
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1,000 10 Abalone physical measurements of Abalone trees 4,177 7 Wine Quality physicochemical measurements of wines 6,497 11 MNIST handwritten digits 10,000 784 20 Newsgroups tf-idf vectors from newsgroup messages 11,314 21,108 Zebrafish gene expression in zebrafish embryo cells 6,346 5,434 Additional details about the dataset are provided in Section E of the appendix. 7 0 200 400 600 800 1000 0.0 0.2 0.4 0.6 0.8 1.0 maximum entrywise error GMM 0 1000 2000 3000 4000 0.0 0.2 0.4 0.6 0.8 1.0 Abalone 0 2000
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0.8 1.0 maximum entrywise error GMM 0 1000 2000 3000 4000 0.0 0.2 0.4 0.6 0.8 1.0 Abalone 0 2000 4000 6000 0.0 0.2 0.4 0.6 0.8 1.0 Wine Quality 0 2000 4000 6000 8000 10000 rank 0.0 0.2 0.4 0.6 0.8 1.0 maximum entrywise error MNIST 0 2500 5000 7500 10000 rank 0.0 0.2 0.4 0.6 0.8 1.0 20 Newsgroups 0 2000 4000 6000 rank 0.0 0.2 0.4 0.6 0.8 1.0 Zebrafish = 1/2 = 3/2 = 5/2 = Figure 1: The maximum entrywise error against rank for low-rank approximations of kernel
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= 5/2 = Figure 1: The maximum entrywise error against rank for low-rank approximations of kernel matrices constructed from a collection of datasets. The kernel matrices are constructed using Matérn kernels with a range of smoothness parameters, each of which is represented by a line in each plot. Details of the experiment are provided in Section 5. For the purpose of our experiment, we employ kernels in the class of Matérn kernels, of the form kν(x, y) = 21−ν Γ(ν) �√ 2ν ∥x − y∥ ω �ν Kν �√ 2ν ∥x − y∥ ω �
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kν(x, y) = 21−ν Γ(ν) �√ 2ν ∥x − y∥ ω �ν Kν �√ 2ν ∥x − y∥ ω � where Γ denotes the gamma function, and Kν is the modified Bessel function of the second kind. The class of Matérn kernels is a generalisation of the radial basis kernel, with an additional parameter ν which governs the smoothness of the resulting kernel. When ν = 1/2, we obtain the non-differentiable exponential kernel, and in the ν → ∞ limit, we obtain the infinitely-differentiable
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radial basis kernel. For the intermediate values ν = 3/2 and ν = 5/2, we obtain, respectively, once and twice-differentiable functions. The optimal choice of the bandwidth parameter is problem-dependent, and in supervised settings is typically chosen using cross-validation. In unsupervised settings, it is necessary to rely on heuristics, and for this experiment, we use the popular median heuristic [Flaxman et al., 2016, Mooij et al.,
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and for this experiment, we use the popular median heuristic [Flaxman et al., 2016, Mooij et al., 2016, Mu et al., 2016, Garreau et al., 2017], which has been shown to perform well in practice. For each dataset, we construct four kernel matrices using Matérn kernels with smoothness parame- ters ν = 1 2, 3 2, 5 2, ∞, each time selecting the bandwidth using the median heuristic. For each kernel, we compute the best rank-d low-rank approximation of the kernel matrix using the svds function
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we compute the best rank-d low-rank approximation of the kernel matrix using the svds function in the SciPy library for Python [Virtanen et al., 2020]. We do this for a range of ranks d from 1 to n, where n is the number of instances in the dataset, and record the entrywise errors. 5.2 Interpretation of the results Figure 1 shows the maximum entrywise errors for each dataset and kernel. For comparison, the Frobenius norm errors are plotted in Figure 3 in Section E of the appendix.
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Frobenius norm errors are plotted in Figure 3 in Section E of the appendix. As predicted by our theory, for the four “low-dimensional” datasets, GMM, Abalone, Wine Quality and MNIST, the maximum entrywise decays rapidly as we increase the rank of the approximation, 8 0 2000 4000 6000 8000 10000 rank 0.00 0.01 0.02 0.03 0.04 99.9th percentile entrywise error MNIST 0 2500 5000 7500 10000 rank 0.00 0.01 0.02 0.03 0.04 20 Newsgroups 0 2000 4000 6000 rank 0.00 0.01 0.02 0.03 0.04 Zebrafish = 1/2 = 3/2 = 5/2 =
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0.04 20 Newsgroups 0 2000 4000 6000 rank 0.00 0.01 0.02 0.03 0.04 Zebrafish = 1/2 = 3/2 = 5/2 = Figure 2: The 99.95th percentile of the entrywise error against rank for low-rank approximations of kernel matrices constructed from a collection of datasets. The error curves exhibit a double-descent shape which is not explained by our theory. Details of the experiment are provided in Section 5. with the exception of the highly non-smooth v = 1 2 kernel, for which the maximum entrywise error
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with the exception of the highly non-smooth v = 1 2 kernel, for which the maximum entrywise error decays much more slowly. In addition, the decay rates of the maximum entrywise error are in order of the smoothness of the kernels. For the “high-dimensional” datasets, 20 Newsgroups and Zebrafish, a different story emerges. Even for the smooth radial basis kernel (ν = ∞), the maximum entrywise error decays very slowly. This
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for the smooth radial basis kernel (ν = ∞), the maximum entrywise error decays very slowly. This would suggests that our theory does potentially not carry over to the high-dimensional setting, and that caution should be taken when employing low-rank approximations for such data. Interestingly, the 20 Newsgroups dataset exhibits a sharp drop in maximum entrywise error between d = 2500 and d = 3000 which is not seen in the decay of the Frobenius norm error (Figure 3 in Section E). 5.3
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5.3 An unexplained double-decent curve When we plot the upper quantiles of the entrywise errors for the MNIST, 20 Newsgroups and Zebrafish datasets, a curious phenomenon is observed. Figure 2 shows the 99.95th percentile of the entrywise errors for these datasets. The error curves exhibit a double-descent shape, which is not observed in the maximum or Frobenius norm error curves. This phenomenon is not explained by
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observed in the maximum or Frobenius norm error curves. This phenomenon is not explained by our theory, and we pose its explanation as an open problem to the machine-learning community. 6 Limitations and open problems To conclude, we discuss some of the limitations of our theory, as well as some of the open problems. 6.1 Limitations of our theory Positive semi-definite kernels. One significant limitation of theory is the assumption that the
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Positive semi-definite kernels. One significant limitation of theory is the assumption that the kernel is positive semi-definite and continuous. This condition is known as Mercer’s condition in the literature and ensures that the spectral decomposition of the kernel (2) converges uniformly, however we don’t actually require such a strong notion of convergence for our theory. Valdivia [2018, Lemma 22] show that the decomposition converges almost surely under a much weaker
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[2018, Lemma 22] show that the decomposition converges almost surely under a much weaker condition which is implied by our hypotheses (P) and (E). The only other places we need this assumption is to make use of results in Rosasco et al. [2010] and Tang et al. [2013]. These results make heavy use of reproducing kernel Hilbert space technology though it seems plausible that they could be generalised to the indefinite setting using the framework of Krein spaces [Ong et al., 2004, Lei, 2021].
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Lei, 2021]. Low-dimensional setting. In our asymptotics, we explicitly assume that the dimension of the 9 input space remains fixed as the number of sample increases, which places us in the so-called low-dimensional setting. We do not consider the high-dimensional setting, however our empirical experiments suggest that our conclusions may not carry over. Verification of the assumptions. While there is a established literature studying the eigenvalue
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Verification of the assumptions. While there is a established literature studying the eigenvalue decay of kernels under general probability measures [Kühn, 1987, Cobos and Kühn, 1990, Ferreira and Menegatto, 2013, Belkin, 2018, Li et al., 2024], except in very specialised settings (such as Propositions 1 and 2), control of the eigenfunctions is typically out of reach. This makes verifying the assumptions of our theory under general probability distributions quite challenging. This is a
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the assumptions of our theory under general probability distributions quite challenging. This is a widespread limitation of many theoretical analyses in the kernel literature, and for an extended discussion, we refer the reader to Barzilai and Shamir [2023]. 6.2 Open problems Double-descent. The so-call double descent phenomenon has been observed in many areas of machine-learning [Belkin et al., 2019], including in the Frobenius norm error of low-rank
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of machine-learning [Belkin et al., 2019], including in the Frobenius norm error of low-rank approximations obtained using the Nystöm method [Derezinski et al., 2020]. To our knowledge, we are the first to observe this in the quantiles of the entrywise error of the truncated eigen- decomposition, and finding a theoretical explanation for this remains an open question. Randomised low-rank approximations. While the truncated spectral decomposition provides the
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Randomised low-rank approximations. While the truncated spectral decomposition provides the “ideal” low-rank approximation, it requires computing the whole kernel matrix which can be prohibitive for very large datasets. Randomised low-rank approximations, such as the randomised SVD [Halko et al., 2011], the Nyström method [Williams and Seeger, 2000, Drineas et al., 2005] and random Fourier features [Rahimi and Recht, 2007, 2008], have emerged as efficient alternatives, and
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random Fourier features [Rahimi and Recht, 2007, 2008], have emerged as efficient alternatives, and there is an extensive body of literature examining their statistical performance [Drineas et al., 2005, Rahimi and Recht, 2007, Belabbas and Wolfe, 2009, Boutsidis et al., 2009, Kumar et al., 2009a,b, Gittens, 2011, Gittens and Mahoney, 2013, Altschuler et al., 2016, Derezinski et al., 2020]. However, their primary focus is on classical error metrics such as the spectral and Frobenius norm errors
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their primary focus is on classical error metrics such as the spectral and Frobenius norm errors and an entrywise analysis would presumably provide greater insights into these approximations, particularly given recently observed multiple-descent phenomena [Derezinski et al., 2020]. Acknoledgements The author thanks Nick Whiteley, Yanbo Tang and Mahmoud Khabou for helpful discussions and Annie Gray for providing code to preprocess the 20 Newsgroups and Zebrafish datasets. References
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Annie Gray for providing code to preprocess the 20 Newsgroups and Zebrafish datasets. References Emmanuel Abbe, Jianqing Fan, Kaizheng Wang, and Yiqiao Zhong. Entrywise eigenvector analysis of random matrices with low expected rank. Annals of statistics, 48(3):1452, 2020. Emmanuel Abbe, Jianqing Fan, and Kaizheng Wang. An ℓp theory of pca and spectral clustering. The Annals of Statistics, 50(4):2359–2385, 2022. Jason Altschuler, Aditya Bhaskara, Gang Fu, Vahab Mirrokni, Afshin Rostamizadeh, and Morteza
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