Estimating the number of components is a fundamental challenge in unsupervised learning, particularly when dealing with high-dimensional data with many components or severely imbalanced component sizes. This paper addresses this challenge for classical Gaussian mixture models. The proposed estimator is simple: center the data, compute the singular values of the centered matrix, and count those above a threshold. No iterative fitting, no likelihood calculation, and no prior knowledge of the number of components are required. We prove that, under a mild separation condition on the component centers, the estimator consistently recovers the true number of components. The result holds in high-dimensional settings where the dimension can be much larger than the sample size. It also holds when the number of components grows to the smaller of the dimension and the sample size, even under severe imbalance among component sizes. Computationally, the method is extremely fast: for example, it processes ten million samples in one hundred dimensions within one minute. Extensive experimental studies confirm its accuracy in challenging settings such as high dimensionality, many components, and severe class imbalance.

Clustering and dimensionality reduction have been crucial topics in machine learning and computer vision. Clustering high-dimensional data has been challenging for a long time due to the curse of dimensionality. For that reason, a more promising direction is the joint learning of dimension reduction and clustering. In this work, we propose a Manifold Learning Framework that learns dimensionality reduction and clustering simultaneously. The proposed framework is able to jointly learn the parameters of a dimension reduction technique (e.g. linear projection or a neural network) and cluster the data based on the resulting features (e.g. under a Gaussian Mixture Model framework). The framework searches for the dimension reduction parameters and the optimal clusters by traversing a manifold,using Gradient Manifold Optimization. The obtained The proposed framework is exemplified with a Gaussian Mixture Model as one simple but efficient example, in a process that is somehow similar to unsupervised Linear Discriminant Analysis (LDA). We apply the proposed method to the unsupervised training of simulated data as well as a benchmark image dataset (i.e. MNIST). The experimental results indicate that our algorithm has better performance than popular clustering algorithms from the literature.

The classical Gaussian mixture model assumes homogeneity within clusters, an assumption that often fails in real-world data where observations naturally exhibit varying scales or intensities. To address this, we introduce the individual-heterogeneous sub-Gaussian mixture model, a flexible framework that assigns each observation its own heterogeneity parameter, thereby explicitly capturing the heterogeneity inherent in practical applications. Built upon this model, we propose an efficient spectral method that provably achieves exact recovery of the true cluster labels under mild separation conditions, even in high-dimensional settings where the number of features far exceeds the number of samples. Numerical experiments on both synthetic and real data demonstrate that our method consistently outperforms existing clustering algorithms, including those designed for classical Gaussian mixture models.

Quantifying predictive uncertainty is essential for real world machine learning applications, especially in scenarios requiring reliable and interpretable predictions. Many common parametric approaches rely on neural networks to estimate distribution parameters by optimizing the negative log likelihood. However, these methods often encounter challenges like training instability and mode collapse, leading to poor estimates of the mean and variance of the target output distribution. In this work, we propose the Neural Energy Gaussian Mixture Model (NE-GMM), a novel framework that integrates Gaussian Mixture Model (GMM) with Energy Score (ES) to enhance predictive uncertainty quantification. NE-GMM leverages the flexibility of GMM to capture complex multimodal distributions and leverages the robustness of ES to ensure well calibrated predictions in diverse scenarios. We theoretically prove that the hybrid loss function satisfies the properties of a strictly proper scoring rule, ensuring alignment with the true data distribution, and establish generalization error bounds, demonstrating that the model's empirical performance closely aligns with its expected performance on unseen data. Extensive experiments on both synthetic and real world datasets demonstrate the superiority of NE-GMM in terms of both predictive accuracy and uncertainty quantification.

This paper considers a non-standard problem of generating samples from a low-temperature Gibbs distribution with \emph{constrained} support, when some of the coordinates of the mode lie on the boundary. These coordinates are referred to as the non-regular part of the model. We show that in a ``pre-asymptotic'' regime in which the limiting Laplace approximation is not yet valid, the low-temperature Gibbs distribution concentrates on a neighborhood of its mode. Within this region, the distribution is a bounded perturbation of a product measure: a strongly log-concave distribution in the regular part and a one-dimensional exponential-type distribution in each coordinate of the non-regular part. Leveraging this structure, we provide a non-asymptotic sampling guarantee by analyzing the spectral gap of Langevin dynamics. Key examples of low-temperature Gibbs distributions include Bayesian posteriors, and we demonstrate our results on three canonical examples: a high-dimensional logistic regression model, a Poisson linear model, and a Gaussian mixture model.

We study the fundamental problem of clustering $n$ points into $K$ groups drawn from a mixture of isotropic Gaussians in $\mathbb{R}^d$. Specifically, we investigate the requisite minimal distance $Δ$ between mean vectors to partially recover the underlying partition. While the minimax-optimal threshold for $Δ$ is well-established, a significant gap exists between this information-theoretic limit and the performance of known polynomial-time procedures. Although this gap was recently characterized in the high-dimensional regime ($n \leq dK$), it remains largely unexplored in the moderate-dimensional regime ($n \geq dK$). In this manuscript, we address this regime by establishing a new low-degree polynomial lower bound for the moderate-dimensional case when $d \geq K$. We show that while the difficulty of clustering for $n \leq dK$ is primarily driven by dimension reduction and spectral methods, the moderate-dimensional regime involves more delicate phenomena leading to a "non-parametric rate". We provide a novel non-spectral algorithm matching this rate, shedding new light on the computational limits of the clustering problem in moderate dimension.

Expectation Maximization (EM) is among the most popular algorithms for maximum likelihood estimation, but it is generally only guaranteed to find its stationary points of the log-likelihood objective. The goal of this article is to present theoretical and empirical evidence that over-parameterization can help EM avoid spurious local optima in the log-likelihood. We consider the problem of estimating the mean vectors of a Gaussian mixture model in a scenario where the mixing weights are known. Our study shows that the global behavior of EM, when one uses an over-parameterized model in which the mixing weights are treated as unknown, is better than that when one uses the (correct) model with the mixing weights fixed to the known values. For symmetric Gaussians mixtures with two components, we prove that introducing the (statistically redundant) weight parameters enables EM to find the global maximizer of the log-likelihood starting from almost any initial mean parameters, whereas EM without this over-parameterization may very often fail. For other Gaussian mixtures, we provide empirical evidence that shows similar behavior. Our results corroborate the value of over-parameterization in solving non-convex optimization problems, previously observed in other domains.

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