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Double-centering Euclidean squared distances recovers their centered Gram matrix
Statement
Let . For every symmetric nonnegative zero-diagonal dissimilarity matrix , the matrix used by classical multidimensional scaling is symmetric and has a real orthonormal eigendecomposition, though it may have negative eigenvalues. If for points , where , then for the centered row-data matrix , so 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 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.
Statement references
Facts & Assumptions
Given: A finite symmetric nonnegative zero-diagonal matrix , its classical-MDS matrix , and, in the Euclidean case, points with .
Classical MDS defines entrywise and for symmetric nonnegative zero-diagonal (Classical multidimensional scaling from a finite dissimilarity matrix).
The centering matrix is symmetric, annihilates , and maps onto the zero-sum subspace (The finite centering matrix is the orthogonal projection onto the zero-sum subspace).
The standard inner product on is (The standard formulas on and on are inner products).
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).
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).
Two finite point lists with equal Gram matrices have linearly isometric spans (Finite configurations with equal Gram matrices have isometric linear spans).
Proof
For any permitted , is symmetric and is symmetric by [F2], so . The standard coordinate basis is orthonormal for [F3], so [F4] makes self-adjoint and [F5] gives a real orthonormal eigendecomposition; this justifies the spectral step even when some eigenvalues are negative.
Suppose and let be the matrix with rows . Put . Expanding each squared distance with the coordinate inner product [F3] gives , hence because and by [F2]. For every , by the coordinate formula [F3], so is positive semidefinite; also . When , , so and .
In the Euclidean-distance case of step 1.2, is positive semidefinite. By [F5], choose an orthonormal eigenbasis. For each unit eigenvector with eigenvalue , step 1.2 gives . Thus the zero-eigenvalue terms vanish and , where contains exactly the positive-eigenvalue eigenvectors and is diagonal with strictly positive entries. If there are no positive eigenvalues, this is the empty decomposition and . The classical-MDS coordinates from all positive eigenvalues are , so . By step 1.2, , and each column of with eigenvalue satisfies ; hence the rows of are centered.
By [F2], row of is , where . For each , the coordinate Gram identity gives . Both distances are nonnegative, so . The procedure retaining up to the requested dimension has the same Gram matrix when is at least the number of positive eigenvalues, so these equalities then hold for its returned coordinates.
The row configurations of and have the same Gram matrix by step 1.2 and step 2.1. Applying [F6] gives an isometry between their spans. The original rows of differ from those of by the common translation , so the original and embedded configurations are congruent after this translation. For a non-Euclidean , step 1.1 still gives a symmetric spectral problem, but step 1.2 is unavailable and no exact-distance conclusion follows.
Depends on
- Classical multidimensional scaling from a finite dissimilarity matrix
- The finite centering matrix is the orthogonal projection onto the zero-sum subspace
- Finite configurations with equal Gram matrices have isometric linear spans
- The standard formulas $\langle x,y\rangle=\sum_{k<n}x_k y_k$ on $\mathbb R^n$ and $\sum_{k<n}x_k\overline{y_k}$ on $\mathbb C^n$ are inner products
- In an orthonormal basis, self-adjoint means conjugate-transpose symmetry and normal means commuting with the conjugate transpose
- Real spectral theorem: a self-adjoint endomorphism of a finite-dimensional real inner product space has an orthonormal eigenbasis
Used by
- A non-Euclidean three-point dissimilarity produces a negative MDS eigenvalue Example
- Classical MDS, ISOMAP, and LLE give different embeddings of a four-point square Example
Cited to discharge well-definedness by Classical multidimensional scaling from a finite dissimilarity matrix.
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Sources
- The Elements of Statistical Learning, second edition, corrected 12th printing (standard reference, not scraped)
- Maria Cameron, Linear and Nonlinear Dimensionality Reduction, lecture notes (standard reference, not scraped)