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Double-centering Euclidean squared distances recovers their centered Gram matrix

Statement

Let n≥1. For every symmetric nonnegative zero-diagonal dissimilarity matrix D, the matrix B=−12HnD∘2Hn used by classical multidimensional scaling is symmetric and has a real orthonormal eigendecomposition, though it may have negative eigenvalues. If Dij=∥zi−zj∥2 for points z1,…,zn∈Rd, where ∥v∥2=(∑a=1dva2)1/2, then B=ZcZcT for the centered row-data matrix Zc=HnZ, so B is positive semidefinite. The coordinates formed from all positive eigenvalues reproduce every pairwise distance exactly; if the requested embedding dimension is at least the number of positive eigenvalues, the truncated procedure is exact. The centered configurations obtained from Z and these coordinates are related by a linear isometry between their spans, so the original configurations agree up to translation and Euclidean isometry of their affine spans.

Facts & Assumptions

Given: A finite symmetric nonnegative zero-diagonal matrix D, its classical-MDS matrix B, and, in the Euclidean case, points zi with Dij=∥zi−zj∥2.

[F1]

Classical MDS defines D∘2 entrywise and B=−12HnD∘2Hn for symmetric nonnegative zero-diagonal D (Classical multidimensional scaling from a finite dissimilarity matrix).

[F2]

The centering matrix is symmetric, annihilates 1n, and maps onto the zero-sum subspace (The finite centering matrix is the orthogonal projection onto the zero-sum subspace).

[F4]

In an orthonormal basis, a real matrix is self-adjoint exactly when it is symmetric (In an orthonormal basis, self-adjoint means conjugate-transpose symmetry and normal means commuting with the conjugate transpose).

[F5]

Every finite-dimensional real self-adjoint endomorphism has an orthonormal eigenbasis (Real spectral theorem: a self-adjoint endomorphism of a finite-dimensional real inner product space has an orthonormal eigenbasis).

[F6]

Two finite point lists with equal Gram matrices have linearly isometric spans (Finite configurations with equal Gram matrices have isometric linear spans).

Proof

1.1F1F2F3F4F5algebra

For any permitted D, D∘2 is symmetric and Hn is symmetric by [F2], so BT=B. The standard coordinate basis is orthonormal for [F3], so [F4] makes B self-adjoint and [F5] gives a real orthonormal eigendecomposition; this justifies the spectral step even when some eigenvalues are negative.

1.2givenF1F2F3algebra

Suppose Dij=∥zi−zj∥2 and let Z be the matrix with rows ziT. Put si=∥zi∥22. Expanding each squared distance with the coordinate inner product [F3] gives D∘2=s1nT+1nsT−2ZZT, hence B=−12Hn(s1nT+1nsT−2ZZT)Hn=HnZZTHn=ZcZcT because Hn1n=0 and HnT=Hn by [F2]. For every a, aTBa=∑r((ZcTa)r)2≥0 by the coordinate formula [F3], so B is positive semidefinite; also B1n=ZcZcT1n=0. When n=1, H1=0, so Zc=0 and B=0.

2.1step 1.2F1F5algebra

In the Euclidean-distance case of step 1.2, B is positive semidefinite. By [F5], choose an orthonormal eigenbasis. For each unit eigenvector u with eigenvalue λ, step 1.2 gives λ=uTBu≥0. Thus the zero-eigenvalue terms vanish and B=U+Λ+U+T, where U+ contains exactly the positive-eigenvalue eigenvectors and Λ+ is diagonal with strictly positive entries. If there are no positive eigenvalues, this is the empty decomposition and B=0. The classical-MDS coordinates from all positive eigenvalues are Y=U+Λ+1/2, so YYT=B. By step 1.2, B1n=0, and each column u of U+ with eigenvalue λ>0 satisfies λuT1n=uTB1n=0; hence the rows of Y are centered.

3.1step 2.1F1F2F3algebra

By [F2], row i of Zc is zi−zˉ, where zˉ=n−1∑izi. For each i,j, the coordinate Gram identity gives ∥yi−yj∥22=Bii+Bjj−2Bij=∥zi−zˉ−(zj−zˉ)∥22=∥zi−zj∥22=Dij2. Both distances are nonnegative, so ∥yi−yj∥2=Dij. The procedure retaining up to the requested dimension q has the same Gram matrix when q is at least the number of positive eigenvalues, so these equalities then hold for its returned coordinates.

4.1step 1.2step 2.1F6algebra∎

The row configurations of Zc and Y have the same Gram matrix B by step 1.2 and step 2.1. Applying [F6] gives an isometry between their spans. The original rows of Z differ from those of Zc by the common translation zˉ, so the original and embedded configurations are congruent after this translation. For a non-Euclidean D, step 1.1 still gives a symmetric spectral problem, but step 1.2 is unavailable and no exact-distance conclusion follows.

Depends on

Used by

Cited to discharge well-definedness by Classical multidimensional scaling from a finite dissimilarity matrix.

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