Hierarchical Bayesian models based on Gaussian processes a re considered useful for describing complex nonlinear statistical dependen cies among variables in real-world data. However, effective Monte Carlo algorithm s for inference with these models have not yet been established, except for sever al simple cases. In this study, we show that, compared with the slow inference ac hieved with existing program libraries, the performance of Riemannian-m anifold Hamiltonian Monte Carlo (RMHMC) can be drastically improved by optimisi ng the computation order according to the model structure and dynamical ly programming the eigendecomposition. This improvement cannot be achieved w hen using an existing library based on a naive automatic differentiator. W e nu merically demonstrate that RMHMC effectively samples from the posterior, allowin g the calculation of model evidence, in a Bayesian logistic regression on simula ted data and in the estimation of propensity functions for the American nation al medical expenditure data using several Bayesian multiple-kernel models. These results lay a foundation for implementing effective Monte Carlo algorithms for analysing real-world data with Gaussian processes, and highlight the need to deve lop a customisable library set that allows users to incorporate dynamically pr ogrammed objects and finely optimises the mode of automatic differentiation depe nding on the model structure.

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.

Clustering is an unsupervised learning technique that aims to identify patterns that consist of similar or interrelated observations within data [39, 87]. Many existing clustering algorithms are often categorised into three primary groups [39, 82]: partitioning algorithms such as K-Means [39] and Spectral Clustering [88], hierarchical algorithms such as Single Linkage [39] and HDBSCAN* [7, 8], and soft (fuzzy or probabilistic) algorithms such as Fuzzy c-Means (FCM) [4] and Expectation Maximisation with Gaussian Mixture Models (EM-GMM) [20]. Partitioning clustering algorithms partition data into a given number of k clusters, while hierarchical clustering algorithms produce a sequence of nested partitions with incrementally varying numbers of clusters. Soft clustering algorithms are similar to partitioning techniques except that each data observation is assigned a degree of membership or probability to each cluster, rather than a full assignment to a single cluster. It is worth mentioning that within the aforementioned categories there are clustering algorithms that may not necessarily assign all observations to clusters, due to outlier trimming or noise detection. Two examples of such algorithms are trimmed K-means [14] and the previously mentioned HDBSCAN*, each of which may produce solutions where not all observations are assigned to clusters. Clustering validation or validity is an important step of the clustering process irrespective of the algorithm used [39, 25], as it is crucial to determine the best produced partition(s) and number of clusters within the data [23].

Sparse linear regression is one of the most basic questions in machine learning and statistics. Here, we are given as input a design matrix $X \in \mathbb{R}^{N \times d}$ and measurements or labels ${y} \in \mathbb{R}^N$ where ${y} = {X} {w}^* + ξ$, and $ξ$ is the noise in the measurements. Importantly, we have the additional constraint that the unknown signal vector ${w}^*$ is sparse: it has $k$ non-zero entries where $k$ is much smaller than the ambient dimension. Our goal is to output a prediction vector $\widehat{w}$ that has small prediction error: $\frac{1}{N}\cdot \|{X} {w}^* - {X} \widehat{w}\|^2_2$. Information-theoretically, we know what is best possible in terms of measurements: under most natural noise distributions, we can get prediction error at most $ε$ with roughly $N = O(k \log d/ε)$ samples. Computationally, this currently needs $d^{Ω(k)}$ run-time. Alternately, with $N = O(d)$, we can get polynomial-time. Thus, there is an exponential gap (in the dependence on $d$) between the two and we do not know if it is possible to get $d^{o(k)}$ run-time and $o(d)$ samples. We give the first generic positive result for worst-case design matrices ${X}$: For any ${X}$, we show that if the support of ${w}^*$ is chosen at random, we can get prediction error $ε$ with $N = \text{poly}(k, \log d, 1/ε)$ samples and run-time $\text{poly}(d,N)$. This run-time holds for any design matrix ${X}$ with condition number up to $2^{\text{poly}(d)}$. Previously, such results were known for worst-case ${w}^*$, but only for random design matrices from well-behaved families, matrices that have a very low condition number ($\text{poly}(\log d)$; e.g., as studied in compressed sensing), or those with special structural properties.

ABSTRACT An appropriate distance metric is crucial for categorical data clustering, as the distance between categorical data cannot be directly calculated. However, the distances between attribute values usually vary in different clusters induced by their different distributions, which has not been taken into account, thus leading to unreasonable distance measurement. Therefore, we propose a cluster-customized distance metric for categorical data clustering, which can competitively update distances based on different distributions of attributes in each cluster. In addition, we extend the proposed distance metric to the mixed data that contains both numerical and categorical attributes. Experiments demonstrate the efficacy of the proposed method, i.e., achieving an average ranking of around first in fourteen datasets. The source code is available at https://anonymous.4open.science/r/CADM-47D8/

Policy learning algorithms are widely used in areas such as personalized medicine and advertising to develop individualized treatment regimes. However, most methods force a decision even when predictions are uncertain, which is risky in high-stakes settings. We study policy learning with abstention, where a policy may defer to a safe default or an expert. When a policy abstains, it receives a small additive reward on top of the value of a random guess. We propose a two-stage learner that first identifies a set of near-optimal policies and then constructs an abstention rule from their disagreements. We establish fast O(1/n)-type regret guarantees when propensities are known, and extend these guarantees to the unknown-propensity case via a doubly robust (DR) objective. We further show that abstention is a versatile tool with direct applications to other core problems in policy learning: it yields improved guarantees under margin conditions without the common realizability assumption, connects to distributionally robust policy learning by hedging against small data shifts, and supports safe policy improvement by ensuring improvement over a baseline policy with high probability.

We consider the problem of transfer learning in Neyman-Pearson classification, where the objective is to minimize the error w.r.t. a distribution $μ_1$, subject to the constraint that the error w.r.t. a distribution $μ_0$ remains below a prescribed threshold. While transfer learning has been extensively studied in traditional classification, transfer learning in imbalanced classification such as Neyman-Pearson classification has received much less attention. This setting poses unique challenges, as both types of errors must be simultaneously controlled. Existing works address only the case of distribution shift in $μ_1$, whereas in many practical scenarios shifts may occur in both $μ_0$ and $μ_1$. We derive an adaptive procedure that not only guarantees improved Type-I and Type-II errors when the source is informative, but also automatically adapt to situations where the source is uninformative, thereby avoiding negative transfer. In addition to such statistical guarantees, the procedures is efficient, as shown via complementary computational guarantees.

Interpretable representation learning is a central challenge in modern machine learning, particularly in high-dimensional settings such as neuroimaging, genomics, and text analysis. Current methods often struggle to balance the competing demands of interpretability and model flexibility, limiting their effectiveness in extracting meaningful insights from complex data. We introduce Non-negative Stiefel Approximating Flow (NSA-Flow), a general-purpose matrix estimation framework that unifies ideas from sparse matrix factorization, orthogonalization, and constrained manifold learning. NSA-Flow enforces structured sparsity through a continuous balance between reconstruction fidelity and column-wise decorrelation, parameterized by a single tunable weight. The method operates as a smooth flow near the Stiefel manifold with proximal updates for non-negativity and adaptive gradient control, yielding representations that are simultaneously sparse, stable, and interpretable. Unlike classical regularization schemes, NSA-Flow provides an intuitive geometric mechanism for manipulating sparsity at the level of global structure while simplifying latent features. We demonstrate that the NSA-Flow objective can be optimized smoothly and integrates seamlessly with existing pipelines for dimensionality reduction while improving interpretability and generalization in both simulated and real biomedical data. Empirical validation on the Golub leukemia dataset and in Alzheimer's disease demonstrate that the NSA-Flow constraints can maintain or improve performance over related methods with little additional methodological effort. NSA-Flow offers a scalable, general-purpose tool for interpretable ML, applicable across data science domains.

In this work, we study offline convex optimization with smooth objectives, where the classical Nesterov's Accelerated Gradient (NAG) method achieves the optimal accelerated convergence. Extensive research has aimed to understand NAG from various perspectives, and a recent line of work approaches this from the viewpoint of online learning and online-to-batch conversion, emphasizing the role of optimistic online algorithms for acceleration. In this work, we contribute to this perspective by proposing novel optimistic online-to-batch conversions that incorporate optimism theoretically into the analysis, thereby significantly simplifying the online algorithm design while preserving the optimal convergence rates. Specifically, we demonstrate the effectiveness of our conversions through the following results: (i) when combined with simple online gradient descent, our optimistic conversion achieves the optimal accelerated convergence; (ii) our conversion also applies to strongly convex objectives, and by leveraging both optimistic online-to-batch conversion and optimistic online algorithms, we achieve the optimal accelerated convergence rate for strongly convex and smooth objectives, for the first time through the lens of online-to-batch conversion; (iii) our optimistic conversion can achieve universality to smoothness -- applicable to both smooth and non-smooth objectives without requiring knowledge of the smoothness coefficient -- and remains efficient as non-universal methods by using only one gradient query in each iteration. Finally, we highlight the effectiveness of our optimistic online-to-batch conversions by a precise correspondence with NAG.

Multiple clustering aims to discover diverse latent structures from different perspectives, yet existing methods generate exhaustive clusterings without discerning user interest, necessitating laborious manual screening. Current multi-modal solutions suffer from static semantic rigidity: predefined candidate words fail to adapt to dataset-specific concepts, and fixed fusion strategies ignore evolving feature interactions. To overcome these limitations, we propose Multi-DProxy, a novel multi-modal dynamic proxy learning framework that leverages cross-modal alignment through learnable textual proxies. Multi-DProxy introduces 1) gated cross-modal fusion that synthesizes discriminative joint representations by adaptively modeling feature interactions. 2) dual-constraint proxy optimization where user interest constraints enforce semantic consistency with domain concepts while concept constraints employ hard example mining to enhance cluster discrimination. 3) dynamic candidate management that refines textual proxies through iterative clustering feedback. Therefore, Multi-DProxy not only effectively captures a user's interest through proxies but also enables the identification of relevant clusterings with greater precision. Extensive experiments demonstrate state-of-the-art performance with significant improvements over existing methods across a broad set of multi-clustering benchmarks.