Mixture models, such as Gaussian mixture models, are widely used in machine learning to represent complex data distributions. A key challenge, especially in high-dimensional settings, is to determine the mixture order and estimate the mixture parameters. We study the problem of approximating a target measure, available only through finitely many of its moments, by a mixture of distributions from a parametric family (e.g., Gaussian, exponential, Poisson), with approximation quality measured by the 2-Wasserstein or the total variation distance. Unlike many existing approaches, the parameter set is not assumed to be finite; it is modeled as a compact basic semi-algebraic set. We introduce a hierarchy of semidefinite relaxations with asymptotic convergence to the desired optimal value. In addition, when a certain rank condition is satisfied, the convergence is even finite and recovery of an optimal mixing measure is obtained. We also present an application to clustering, where our framework serves either as a stand-alone method or as a preprocessing step that yields both the number of clusters and strong initial parameter estimates, thereby accelerating convergence of standard (local) clustering algorithms.

We introduce a novel framework for clustering a collection of tall matrices based on their column spaces, a problem we term Subspace Clustering of Subspaces (SCoS). Unlike traditional subspace clustering methods that assume vectorized data, our formulation directly models each data sample as a matrix and clusters them according to their underlying subspaces. We establish conceptual links to Subspace Clustering and Generalized Canonical Correlation Analysis (GCCA), and clarify key differences that arise in this more general setting. Our approach is based on a Block Term Decomposition (BTD) of a third-order tensor constructed from the input matrices, enabling joint estimation of cluster memberships and partially shared subspaces. We provide the first identifiability results for this formulation and propose scalable optimization algorithms tailored to large datasets. Experiments on real-world hyperspectral imaging datasets demonstrate that our method achieves superior clustering accuracy and robustness, especially under high noise and interference, compared to existing subspace clustering techniques. These results highlight the potential of the proposed framework in challenging high-dimensional applications where structure exists beyond individual data vectors.

Clustering is a hard discrete optimization problem. Nonconvex approaches such as low-rank semidefinite programming (SDP) have recently demonstrated promising statistical and local algorithmic guarantees for cluster recovery. Due to the combinatorial structure of the $K$-means clustering problem, current relaxation algorithms struggle to balance their constraint feasibility and objective optimality, presenting tremendous challenges in computing the second-order critical points with rigorous guarantees. In this paper, we provide a new formulation of the $K$-means problem as a smooth unconstrained optimization over a submanifold and characterize its Riemannian structures to allow it to be solved using a second-order cubic-regularized Riemannian Newton algorithm. By factorizing the $K$-means manifold into a product manifold, we show how each Newton subproblem can be solved in linear time. Our numerical experiments show that the proposed method converges significantly faster than the state-of-the-art first-order nonnegative low-rank factorization method, while achieving similarly optimal statistical accuracy.

This paper proposes an efficient hypergraph partitioning framework based on a novel multi-objective non-convex constrained relaxation model. A modified accelerated proximal gradient algorithm is employed to generate diverse $k$-dimensional vertex features to avoid local optima and enhance partition quality. Two MST-based strategies are designed for different data scales: for small-scale data, the Prim algorithm constructs a minimum spanning tree followed by pruning and clustering; for large-scale data, a subset of representative nodes is selected to build a smaller MST, while the remaining nodes are assigned accordingly to reduce complexity. To further improve partitioning results, refinement strategies including greedy migration, swapping, and recursive MST-based clustering are introduced for partitions. Experimental results on public benchmark sets demonstrate that the proposed algorithm achieves reductions in cut size of approximately 2\%--5\% on average compared to KaHyPar in 2, 3, and 4-way partitioning, with improvements of up to 35\% on specific instances. Particularly on weighted vertex sets, our algorithm outperforms state-of-the-art partitioners including KaHyPar, hMetis, Mt-KaHyPar, and K-SpecPart, highlighting its superior partitioning quality and competitiveness. Furthermore, the proposed refinement strategy improves hMetis partitions by up to 16\%. A comprehensive evaluation based on virtual instance methodology and parameter sensitivity analysis validates the algorithm's competitiveness and characterizes its performance trade-offs.

This paper examines how outliers, often dismissed as noise in topic modeling, can act as weak signals of emerging topics in dynamic news corpora. Using vector embeddings from state-of-the-art language models and a cumulative clustering approach, we track their evolution over time in French and English news datasets focused on corporate social responsibility and climate change. The results reveal a consistent pattern: outliers tend to evolve into coherent topics over time across both models and languages.

Geometric graph neural networks (GNNs) excel at capturing molecular geometry, yet their locality-biased message passing hampers the modeling of long-range interactions. Current solutions have fundamental limitations: extending cutoff radii causes computational costs to scale cubically with distance; physics-inspired kernels (e.g., Coulomb, dispersion) are often system-specific and lack generality; Fourier-space methods require careful tuning of multiple parameters (e.g., mesh size, k-space cutoff) with added computational overhead. We introduce Multi-stage Clustered Global Modeling (MCGM), a lightweight, plug-and-play module that endows geometric GNNs with hierarchical global context through efficient clustering operations. MCGM builds a multi-resolution hierarchy of atomic clusters, distills global information via dynamic hierarchical clustering, and propagates this context back through learned transformations, ultimately reinforcing atomic features via residual connections. Seamlessly integrated into four diverse backbone architectures, MCGM reduces OE62 energy prediction error by an average of 26.2%. On AQM, MCGM achieves state-of-the-art accuracy (17.0 meV for energy, 4.9 meV/Å for forces) while using 20% fewer parameters than Neural P3M. Code will be made available upon acceptance.

Federated learning enables collaborative model training without sharing raw data, but data heterogeneity consistently challenges the performance of the global model. Traditional optimization methods often rely on collaborative global model training involving all clients, followed by local adaptation to improve individual performance. In this work, we focus on early-stage quality control and propose PQFed, a novel privacy-preserving personalized federated learning framework that designs customized training strategies for each client prior to the federated training process. PQFed extracts representative features from each client's raw data and applies clustering techniques to estimate inter-client dataset similarity. Based on these similarity estimates, the framework implements a client selection strategy that enables each client to collaborate with others who have compatible data distributions. We evaluate PQFed on two benchmark datasets, CIFAR-10 and MNIST, integrated with three existing federated learning algorithms. Experimental results show that PQFed consistently improves the target client's model performance, even with a limited number of participants. We further benchmark PQFed against a baseline cluster-based algorithm, IFCA, and observe that PQFed also achieves better performance in low-participation scenarios. These findings highlight PQFed's scalability and effectiveness in personalized federated learning settings.

Identifying sequences of syllables within birdsongs is key to tackling a wide array of challenges, including bird individual identification and better understanding of animal communication and sensory-motor learning. Recently, machine learning approaches have demonstrated great potential to alleviate the need for experts to label long audio recordings by hand. However, they still typically rely on the availability of labelled data for model training, restricting applicability to a few species and datasets. In this work, we build the first fully unsupervised algorithm to decompose birdsong recordings into sequences of syllables. We first detect syllable events, then cluster them to extract templates -- syllable representations -- before performing matching pursuit to decompose the recording as a sequence of syllables. We evaluate our automatic annotations against human labels on a dataset of Bengalese finch songs and find that our unsupervised method achieves high performance. We also demonstrate that our approach can distinguish individual birds within a species through their unique vocal signatures, for both Bengalese finches and another species, the great tit.

Large language models (LLMs) are typically trained by reinforcement learning (RL) with verifiable rewards (RLVR) and supervised fine-tuning (SFT) on reasoning traces to improve their reasoning abilities. However, how these methods shape reasoning capabilities remains largely elusive. Going beyond an accuracy-based investigation of how these two components sculpt the reasoning process, this paper introduces a novel analysis framework that quantifies reasoning paths and captures their qualitative changes under each training process (with models of 1.5B, 7B, and 14B parameters on mathematical domains). Specifically, we investigate the reasoning process at two levels of granularity: the trajectory-level, which examines complete reasoning outputs, and the step-level, which analyzes reasoning graphs whose nodes correspond to individual reasoning steps. Notably, clustering of unique reasoning trajectories shows complementary effects: RL compresses incorrect trajectories, whereas SFT expands correct ones. Step-level analysis reveals that RL steepens (about 2.5 times), while SFT flattens (reduced to about one-third), the decay rates of node visitation frequency, degree, and betweenness centrality distributions in the reasoning graph. This indicates that RL concentrates reasoning functionality into a small subset of steps, while SFT homogenizes it across many steps. Furthermore, by evaluating the reasoning graph topologies from multiple perspectives, we delineate the shared and distinct characteristics of RL and SFT. Our work presents a novel reasoning path perspective that explains why the current best practice of two-stage training, with SFT followed by RL, is successful, and offers practical implications for data construction and more efficient learning approaches.

As large language models (LLMs) achieve strong performance on traditional benchmarks, there is an urgent need for more challenging evaluation frameworks that probe deeper aspects of semantic understanding. We introduce SAGE (Semantic Alignment & Generalization Evaluation), a rigorous benchmark designed to assess both embedding models and similarity metrics across five categories: Human Preference Alignment, Transformation Robustness, Information Sensitivity, Clustering Performance, and Retrieval Robustness. Unlike existing benchmarks that focus on isolated capabilities, SAGE evaluates semantic understanding through adversarial conditions, noisy transformations, and nuanced human judgment tasks across 30+ datasets. Our comprehensive evaluation of 9 embedding models and classical metrics reveals significant performance gaps, with no single approach excelling across all dimensions. For instance, while state-of-the-art embedding models like OpenAI's text-embedding-3-large dominate in aligning with human preferences (0.682 vs. 0.591 for the best classical metric), they are significantly outperformed by classical metrics on information sensitivity tasks, where Jaccard Similarity achieves a score of 0.905 compared to the top embedding score of 0.794. SAGE further uncovers critical trade-offs: OpenAI's text-embedding-3-small achieves the highest clustering performance (0.483) but demonstrates extreme brittleness with the lowest robustness score (0.011). SAGE exposes critical limitations in current semantic understanding capabilities and provides a more realistic assessment of model robustness for real-world deployment.