Maximum-distance nonnegative matrix factorization for unmixing highly mixed grain-size distribution data

Across fields such as machine learning, social science, and geology, considerable attention has been given to models that factorize a nonnegative matrix into the product of two or three matrices, subject to nonnegative or row-sum-to-1 constraints. Although these models are to a large extent similar or even equivalent, they are presented under different names, and their similarity is not well known. This paper highlights similarities among five models, latent budget analysis (LBA) and latent class analysis (LCA) from social science, end-member analysis (EMA) from geology, probabilistic latent semantic analysis (PLSA) and nonnegative matrix factorization (NMF) from machine learning. We focus on the identifiability of these models. We prove that the solution of LBA, EMA, LCA, PLSA is unique if and only if the solution of NMF is unique. Consequently, existing uniqueness theorems for NMF directly apply to LBA, EMA, LCA, PLSA, and vice versa. We also provide a brief review of algorithms for the estimation of these models. We illustrate NMF on a sedimentary grain-size distribution dataset from sedimentary geology, and end the paper with a discussion of closely related model: archetypal analysis.

In nonnegative matrix factorization (NMF), minimum-volume-constrained NMF is a widely used framework for identifying the solution of NMF by making basis vectors as similar as possible. This typically induces sparsity in the coefficient matrix, with each row containing zero entries. Consequently, minimum-volume-constrained NMF may fail for highly mixed data, where such sparsity does not hold. Moreover, the estimated basis vectors in minimum-volume-constrained NMF may be difficult to interpret as they may be mixtures of the ground truth basis vectors. To address these limitations, in this paper we propose a new NMF framework, called maximum-volume-constrained NMF, which makes the basis vectors as distinct as possible. We further establish an identifiability theorem for maximum-volume-constrained NMF and provide an algorithm to estimate it. Experimental results demonstrate the effectiveness of the proposed method.

Separable nonnegative matrix factorization (SNMF) has been widely used for low-rank representation and clustering of nonnegative data, owing to its ability to produce part-based and interpretable decompositions. In particular, SNMF is closely related to graph clustering and community detection. To enhance sparsity and identifiability of the learned factors, we propose an $\ell_1^p/\ell_2$-regularized SNMF model based on a powered ratio-of-norms regularizer. The resulting formulation is nonconvex and nonsmooth, which poses significant challenges for optimization. To address this, we develop efficient algorithms based on the difference-of-convex function algorithm (DCA) and the alternating direction method of multipliers (ADMM). The proposed methods decompose the original problem into tractable subproblems, leveraging closed-form proximal operators associated with the powered norm terms. We establish descent and limiting criticality properties for the DCA scheme and convergence under standard assumptions for the ADMM scheme. Extensive numerical experiments on synthetic datasets and hand gesture classification tasks demonstrate that the proposed approach achieves competitive or improved performance in anchor identification and classification accuracy compared with existing SNMF methods, while maintaining competitive computational efficiency.