Singularities of Non-negative Matrix Factorization and their application to Bayesian inference

Nonnegative Matrix Factorization (NMF) is a fundamental tool in unsupervised learning, which approximates a nonnegative matrix by the product of two low-rank nonnegative factors. The Kullback-Leibler (KL) divergence is best suited to measure the data to model discrepancy when the decomposed data sample follows a Poisson distribution, which is the case for count datasets such as term-document matrices or images. Most KL-NMF algorithms in the literature minimize a separable majorant of the loss to find their next iterate. We argue that this method has reached its limits and propose to use instead the second-order Taylor expansion of the loss, leading to a Newton-type method. We minimize this non-separable surrogate by proposing a generalization of the well-known HALS algorithm. This yields an efficient KL-NMF algorithm which provably converges and which competes favorably with state-of-the-art algorithms on a large variety of datasets.

Nonnegative matrix factorization (NMF) seeks a low-rank approximation $X \approx UV^T$ with nonnegative factors and is commonly solved using interior methods that enforce feasibility throughout optimization. We show that such constraint-driven approaches can impede progress in the nonconvex landscape, leading to slow convergence or convergence to suboptimal stationary points. We propose an exterior framework for NMF (eNMF) that separates low-rank approximation from nonnegativity enforcement. Our method initializes from the optimal unconstrained factorization and introduces a rotation procedure that maps unconstrained factors to an exterior point closest to the nonnegative orthant. This viewpoint yields an algorithmic framework in which simple iterative updates converge to KKT-satisfying stationary points on the boundary of the positive orthant. The exterior formulation also enables a geometric interpretation of NMF solutions, clarifying equivalence classes of factorizations under permutation and orthogonal transformations. An intriguing numerical result, involving 400 NMF experiments across both real and synthetic datasets, show that in 99% of the cases, different algorithms tend to converge towards equivalent factor matrices. We benchmark eNMF against 9 state-of-the-art NMF algorithms with 9 initialization schemes across 3 real-world and 2 synthetic datasets. eNMF consistently outperforms all 81 competitors, achieving up to 30% lower reconstruction error under equal-time settings and up to 150% speedup under equal-error settings. The downstream experiments further demonstrate substantial performance gains in audio processing and recommendation tasks, corroborating the practical benefits of the proposed exterior optimization framework. Code is available at https://github.com/roychowdhuryresearch/eNMF

Symmetric non-negative matrix factorization (SymNMF) recovers latent group structure from a dependence matrix, but its dense, quadratic-memory objective has confined prior work to moderate sizes. We present a large-scale GPU study of seven algorithm families (over 30 configurations) on absolute Pearson correlation and tail pairwise dependence matrices from Extreme Value Theory, two proxies for empirical risk-factor estimation on large portfolios. A trace-identity reformulation eliminates all $n \times n$ intermediates, so a single GPU reaches $n \approx 10^5$ and multi-node distribution scales to $n = 10^6$ and beyond. Under a two-phase protocol, eleven methods converge at moderate scale; six remain efficient enough at $n = 10^5$ (five AdaGrad-family plus ADMM), and five AdaGrad-family methods still converge at $n = 10^6$: AdaGrad, RMSprop, and three we introduce (Piecewise AdaGrad, Row-Stochastic SVRG, Block-SVRG AdaptGrow). At $n = 10^6$ the fastest solver tracks the matrix spectrum: Block-SVRG AdaptGrow wins on the flat, ill-conditioned tail-dependence spectrum, where its lower per-iteration cost decides a long factorization, and full-batch AdaGrad wins on the dominant-low-rank correlation spectrum, where the run is short. We also benchmark spherical K-means as a hard-label baseline: cheaper when angular cluster structure is present, yet provably degenerate once the matrix collapses toward a single common factor, where the soft factorization remains necessary.