Nonnegative Matrix Factorization

Overlapping peaks and sample-dependent chemical shift variability prevent reliable metabolite recovery from complex biological spectra. This problem is critical in one-dimensional proton (1D 1H) NMR which has become the standard method providing fast acquisition and information-rich spectra in metabolomics and foodomics. This study demonstrates how chemical shifts can be utilised as a strength in 1D 1H NMR, when suitably modeled through the proposed Bayesian Shift-Invariant Non-negative Matrix Factorization (BSI-NMF) procedure. We find that BSI-NMF accurately recovers the underlying chemical signals in 1D 1H NMR spectra missed by existing analyses approaches across simulations, laboratory created datasets, and a large urine dataset obtained from 2439 people across Europe. Our study highlights how shifts in the chemical signatures - until now perceived as a nuisance - can in fact when suitably modelled be instrumental for unique recovery of metabolites. This creates an opportunity to experimentally induce chemical shifts changes to facilitate unique recovery of spectra.

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.

Autoencoder-based anomalous sound detection is attractive for machine condition monitoring because it can be trained using only normal recordings and yields an interpretable anomaly score from reconstruction error. Most prior work uses spectrogram autoencoders, but reconstructing detailed time--frequency patterns is sensitive to noise and transients, and models can reconstruct some anomalous inputs well, weakening normal--anomaly separation. We propose MemNMF, a constrained reconstruction method that operates on the Linear Predictive Coding spectrum, a compact estimate of the spectral envelope. MemNMF initializes a memory module from an NMF dictionary learned on normal LPC spectra and reconstructs each input as an attention-weighted combination of prototypical normal spectral patterns. Experiments on MIMII and DCASE 2020 Task 2 across multiple machine types and operating conditions show that LPC-spectrum inputs improve a standard autoencoder baseline and that MemNMF yields further gains, with especially strong robustness under noisy, non-stationary settings.

Non--negative matrix factorization (NMF) has become an established dimensionality reduction technique for extracting latent structures from non--negative data and has found widespread applications in fields such as bioinformatics, text mining, image analysis, and recommender systems. As the popularity of NMF has increased, numerous \textit{R} packages implementing different optimization strategies and computational frameworks have been developed. Despite their widespread availability, comprehensive evaluations of these implementations under real--world data conditions remain limited. Consequently, researchers often lack objective guidance when selecting an appropriate package for practical applications. This study introduces a new \textit{R} package for NMF and offers asystematic performance comparison with two widely available \textit{R} packages for NMF analysis. Rather than relying on simulated datasets, the evaluation is conducted using real--world data to better reflect the complexity, heterogeneity, and noise characteristics encountered in practical analytical settings. The packages are assessed using a consistent experimental framework, with emphasis on computational efficiency, convergence behavior, reconstruction accuracy, memory utilization, and the stability of the resulting matrix factorization.

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.

The deep nonnegative matrix factorization (DNMF) technique is proposed to address the low interpretability of deep learning-based methods in extracting multilayer features from synthetic aperture radar (SAR) target samples. However, existing DNMF methods employ a layer-by-layer decomposition strategy, which is prone to causing error accumulation and local optimum, thereby hindering a consistent improvement in recognition accuracy as the number of layer increases. In this paper, a robust multilayer feature extraction method, termed generalized deep non-negative matrix factorization (G-DNMF), is proposed to address the above challenges in SAR automatic target recognition (ATR). The G-DNMF aims global optimality and derives the update rules for each parameter using lagrangian multiplier method. The new update formula indicates that both the DNMF method based on the encoding matrix and the mixing matrix are special cases of the proposed method, theoretically demonstrating the universality of proposed method. In general, the proposed method discards the layer-by-layer decomposition strategy, thereby effectively mitigating the risk of local optima and eliminating error accumulation, leading to a significant improvement in DNMF's multi-layer feature extraction capability. The experimental results, by presenting the feature images extracted from each layer by G-DNMF and the reconstructed original images, verified the proposed method's pure additive understanding of multi-layer features and demonstrated its interpretability. The experimental results based on MSTAR and OpenSARship datasets show that G-DNMF outperforms existing DNMF algorithms and their derivatives in terms of stability and recognition performance.

We investigate the learning of interpretable bases in non-negative matrix factorisation (NMF) by regularising the topology of the learned basis functions. Our approach is motivated by the observation that many data modalities can be viewed as non-negative functions on a structured domain, where the quality of a basis is intrinsically linked to its topology. However, naive methods for incorporating the topology of the support are often hindered by discreteness and threshold dependence, rendering them unsuitable for continuous optimisation. We address these challenges by employing persistent homology as a stable, threshold-free topological quantifier and by designing topological scores that integrate into the NMF objective as regularisers. The resulting framework encompasses spatially coherent image components, periodic time-series structures, and clique-like graph signals within a unified modelling language.

We study whether the Compressed Computation (CC) toy model (Braun et al., 2025) is an instance of computation in superposition. The CC model appears to compute 100 ReLU functions with just 50 neurons, achieving a better loss than expected from only representing 50 ReLU functions. We show that the model mixes inputs via its noisy residual stream, corresponding to an unintended mixing matrix in the labels. Splitting the training objective into the ReLU term and the mixing term, we find that performance gains scale with the magnitude of the mixing matrix and vanish when the matrix is removed. The learned neuron directions concentrate in the subspace associated with the top 50 eigenvalues of the mixing matrix, suggesting that the mixing term governs the solution. Finally, a semi-non-negative matrix factorization (SNMF) baseline derived solely from the mixing matrix reproduces the qualitative loss profile and improves on prior baselines, though it does not match the trained model. These results suggest CC is not a suitable toy model of computation in superposition.

We study the symmetric multi-type orthogonal non-negative matrix tri-factorization problem, where several symmetric non-negative matrices are simultaneously approximated by factors of the form $GS_{i}G^{\top}$, with a shared non-negative and orthogonal factor $G$. This model is motivated by clustering and network analysis, where non-negativity improves interpretability and orthogonality gives a natural assignment-type structure to the latent factor. Since the resulting optimization problem is highly non-convex, we develop two heuristic algorithms for computing high-quality local solutions. The first one is a fixed point method derived from the Karush-Kuhn-Tucker conditions after adding a penalty term for the orthogonality constraint. The second one is a three-stage ADAM-based method that combines non-negativity-preserving optimization, orthogonalization, and restricted ADAM refinement on the feasible set. We evaluate both methods on synthetic data, including noisy instances, and on citation network benchmarks. The synthetic experiments show that both algorithms recover factorizations close to the optimum and remain stable under noise. On real networks, the learned embeddings are competitive with or better than standard baselines such as SVD, node2vec, and classical link prediction heuristics in link prediction, node clustering, and node classification tasks.

Continuous-time event data, in which entities emit instantaneous events over time, arises naturally across many domains such as neuroscience, seismology, and social networks. Non-negative matrix factorization (NMF) is a natural tool to uncover interpretable structure in such data, but it has so far only been applied after binning or smoothing the entity-level counting measures. This preprocessing step comes with the risk of erasing entity-level heterogeneities and fine-grained temporal features. In this paper, we introduce EventNMF, a continuous-time non-negative factorization model that operates directly on event times: each entity's events are modeled as a Poisson process whose intensity factorizes through a non-negative B-spline basis, and a simple estimation procedure recovers interpretable temporal templates shared across entities. The resulting method is mathematically principled, easy to implement, and computationally efficient. We further show that standard binned-count approaches arise as the special case of degree-zero splines, explore bias-variance tradeoffs and compare against existing methods on a synthetic latent factor model, and demonstrate the effectiveness of EventNMF on several real-world applications.

Non-negative reduced biquaternion matrix factorization (NRBMF) uses the product of reduced biquaternion (RB) matrices to incorporate the non-negativity constraints of color image pixels into the factorization process. However, NRBMF mainly focuses on reconstruction accuracy and does not explicitly exploit the local geometric structure of image data, which may limit the discriminative ability of the obtained low-dimensional coefficient representations. To address this issue, we propose a graph regularized non-negative reduced biquaternion matrix factorization (GNRBMF) model for color image recognition. The proposed model incorporates a graph Laplacian regularizer into the reduced biquaternion coefficient matrix, encouraging nearby samples in the original space to have similar coefficient representations. Meanwhile, GNRBMF retains the non-negativity property of NRBMF in the reduced biquaternion algebra. To solve the optimization problem, a component-wise alternating projected gradient algorithm is derived, and its convergence properties are analyzed. Experimental results on three color image datasets show that the proposed GNRBMF model achieves competitive or superior recognition performance compared with several methods in most tested settings.

Symmetric nonnegative matrix factorization (Symmetric NMF) approximates a matrix as $WW^T$ with nonnegative rectangular factor $W$. It has broad applications in graph clustering and machine learning. In contrast to the NMF, projected gradient methods for the symmetric problem had been associated with slow convergence. To address this, we introduce SNMPBB, the first adaptation of nonmonotone projected Barzilai-Borwein methods to Symmetric NMF, demonstrating that gradient algorithms are significantly more effective than previously understood. We further extend SNMPBB to graph clustering using the graph Laplacian regularization (Graph-SNMPBB) and to large problems with low-rank approximations (LAI-SNMPBB). For all variants we prove global convergence to first-order stationary points and also that Barzilai-Borwein curvature information is preserved with randomized approximations. On synthetic data, SNMPBB achieves 6 times speedup over the alternative SymANLS for similar residuals, with advantages growing at higher ranks. Across six real-world clustering benchmarks, Graph-SNMPBB matches or exceeds SymANLS accuracy. Lastly, LAI-SNMPBB outperforms state-of-the-art LAI-SymPGNCG on 34 SuiteSparse matrices in both runtime and residual quality.

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

We present Supervised Deep Multimodal Matrix Factorization (SD3MF), an interpretable framework for integrative brain network analysis that generalizes Symmetric Nonnegative Matrix Tri-Factorization (SNMTF) from unsupervised single-graph clustering to supervised prediction over populations of multimodal graphs. SD3MF learns deep hierarchical factorizations for each modality together with a shared latent representation that aligns subjects across views. An encoder-decoder formulation jointly optimizes graph reconstruction and supervised prediction, while adaptive weights enable data-driven multimodal fusion. By representing each subject through community-level interaction matrices, the model yields interpretable and discriminative features. Experiments on multimodal connectome datasets show that SD3MF consistently outperforms strong deep learning baselines such as CNNs and GNNs, while enabling biologically interpretable insights. Code for reproducibility is available at: https://github.com/amjadseyedi/SD3MF.

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.

Nonnegative matrix factorization (NMF) is a linear dimensionality reduction technique for nonnegative data, with applications such as hyperspectral unmixing and topic modeling. NMF is a difficult problem in general (NP-hard), and its solutions are typically not unique. To address these two issues, additional constraints or assumptions are often used. In particular, separability assumes that the basis vectors in the NMF are equal to some columns of the input matrix. In that case, the problem is referred to as separable NMF (SNMF) and can be solved in polynomial-time with robustness guarantees, while identifying a unique solution. However, in real-world scenarios, due to noise or variability, multiple data points may lie near the basis vectors, which SNMF does not leverage. In this work, we rely on the smooth separability assumption, which assumes that each basis vector is close to multiple data points. We explore the properties of the corresponding problem, referred to as smooth SNMF (SSNMF), and examine how it relates to SNMF and orthogonal NMF. We then propose a convex model for SSNMF and show that it provably recovers the sought-after factors, even in the presence of noise. We finally adapt an existing fast gradient method to solve this convex model for SSNMF, and show that it compares favorably with state-of-the-art methods on both synthetic and hyperspectral datasets.