Principal Component Analysis

This methodological study analyzes the effects of collinearity, effective dimensionality, and cluster stability in a 2023 study of US airline profit cycles from 1995 to 2020 by Renold et al., which uses k-means clustering, principal component analysis, and system dynamic modelling.We replicate their clustering experiment in three spaces -- the original 7-dim. raw-variable space, a 3-dim. PC score space, and a 4-dim. PC score space using their dataset. We show that the six-cluster taxonomy is geometrically robust: k-means in 3-PC space produces bit-for-bit identical cluster assignments relative to 7D raw space. As a nonlinearity check we apply kernel PCA under six kernels spanning three families plus a linear baseline. The kernels confirm an intrinsically linear manifold with no detectable curvature. The silhouette criterion reveals that the dataset structurally supports only three clusters, not six. Collinearity in the raw 7D space suppresses the silhouette signal. A kernel ridge regression check confirms no nonlinear accuracy gain over linear ridge once the COVID19 year is excluded. Together, these results argue for clustering on PC scores rather than raw variables in collinearity-prone panel data.

Debiasing methods based on principal component analysis (PCA) are broadly used to reduce gender bias in word embeddings used in LLMs, yet it remains unclear what aspects of bias they actually remove and how destructive this process is. These methods are based on the understanding that bias resides in a low-dimensional subspace, with the assumption that most of it can be captured by a few principal components. In this work, we conduct a systematic geometric analysis of PCA-based gender debiasing and investigate what is actually removed from the embedding space. Our experiments across multiple embeddings show that direct gender bias is primarily concentrated in the first principal component, supporting the low-rank bias hypothesis. However, associative bias measured by WEAT does not align with these principal directions and is instead spread across multiple embedding dimensions. Furthermore, as expected, we demonstrate that removing an increasing number of principal components leads to a consistent degradation of the embedding geometry, affecting semantic structure and vector relationships. These results reveal that PCA-based debiasing operates as a trade-off: while it effectively reduces certain forms of direct bias, it fails to eliminate distributed associations and introduces geometric distortion. Moreover, there is no universal optimal level of debiasing, as the balance between bias reduction and semantic preservation depends on the chosen metric and embedding. Overall, our findings suggest that bias in word embeddings is not purely low-rank and that simple subspace removal methods may be insufficient for comprehensive debiasing.

Multi-objective shortest-path (MOSP) algorithms traditionally rely on single-valued heuristics (SVHs), which associate each state with a single admissible cost vector. While SVHs provide safe lower bounds, they fail to capture the trade-off structure of the Pareto frontier and often yield weak search guidance. Multi-valued heuristics (MVHs) address this limitation by mapping states to sets of cost estimates, enabling a richer approximation of possible trade-offs. Modern MOSP algorithms are highly dependent on dimensionality reduction (DR) techniques to efficiently perform dominance checks. However, integrating MVHs with DR introduces subtle correctness challenges. We show that naively combining DR with MVHs destroys the ordering invariants required for DR, leading to unsound and incomplete search. To address this issue, we develop the first theoretical frameworks for safely integrating MVHs with DR. First, we introduce $\text{NAMOA}^*{\text{dr}\text{-}\text{mvh}}$, a theoretical baseline that restores search correctness by enforcing heuristic consistency. Recognizing the practical limitations of this approach, we then introduce our primary contribution, $\text{L}\text{-}\text{NAMOA}^*{\text{dr}\text{-}\text{mvh}}$. This algorithm employs a "lazy," optimistic approach to DR, preserving exact correctness with only an admissible MVH by dynamically detecting and repairing local ordering violations. Across a range of benchmarks, $\text{L}\text{-}\text{NAMOA}^*{\text{dr}\text{-}\text{mvh}}$ matches or improves over state-of-the-art MOSP algorithms, and achieves speedups of over 10x in instances where the additional guidance provided by the MVH translates into stronger pruning.

It is well established that ReLU networks define continuous piecewise-linear functions, and that their linear regions are polyhedra in the input space. These regions form a complex that fully partitions the input space. The way these regions fit together is fundamental to the behavior of the network, as nonlinearities occur only at the boundaries where these regions connect. However, relatively little is known about the geometry of these complexes beyond bounds on the total number of regions, and calculating the complex exactly is intractable for most networks. In this work, we prove new theoretical results about these complexes that hold for all fully-connected ReLU networks, specifically about their connectivity graphs in which nodes correspond to regions and edges exist between each pair of regions connected by a face. We find that the average degree of this graph is upper bounded by twice the input dimension regardless of the width and depth of the network, and that the diameter of this graph has an upper bound that does not depend on input dimension, despite the number of regions increasing exponentially with input dimension. We corroborate our findings through experiments with networks trained on both synthetic and real-world data, which provide additional insight into the geometry of ReLU networks. Code to reproduce our results can be found at https://github.com/bl-ake/ICLR-2026.

Predicting outputs that are located in non-Euclidean spaces, such as probability distributions, networks, and symmetric positive-definite matrices, is becoming increasingly important in modern data analysis, particularly when inputs are high-dimensional. We propose DeSI (Deep Single-Index Fréchet Regression), a semiparametric framework for regression with metric space-valued outputs and multivariate inputs that assumes a single-index structure for the conditional Fréchet mean. DeSI estimates an interpretable index direction, which quantifies the relative importance of inputs, using a deep neural network, and performs Fréchet regression along the resulting one-dimensional index in the target metric space. This structure mitigates the curse of dimensionality while retaining interpretability, which stands in contrast to standard deep neural networks. We establish theoretical guarantees for DeSI, including uniform approximation and convergence rates, and demonstrate its strong predictive performance through simulations on distributions, networks, and symmetric positive-definite matrices, as well as an application to compositional mood data from New Jersey.

Three-dimensional models are widely assumed preferable for volumetric medical imaging, yet their practical value depends on whether performance gains justify added computational cost and complexity. Rather than proposing a new architecture, we study how input dimensionality (2D, 2.5D, 3D) affects model behavior across convolutional neural networks (CNNs) and Vision Transformers (ViTs) under a fixed training protocol. Using a leakage-free NLST cohort (n = 1,977) with supporting LIDC-IDRI data, we find that the 2.5D CNN offers the most favorable discrimination-stability trade-off in our comparison (ROC-AUC 0.682, 95% CI [0.546, 0.799]) with a stable operating point. In contrast, 3D CNNs show threshold instability, and transformers exhibit degenerate predictions, such as all-positive predictions. Confidence intervals are wide and overlapping, so we present these results as a controlled resource-performance frontier and a failure-mode taxonomy rather than as definitive superiority claims. For class-imbalanced lung cancer screening classification, 2D and 2.5D inputs provide a more reliable trade-off between performance, stability, and computational efficiency than full 3D representations.

In the sciences, regression tasks often require predicting high-dimensional outputs from few training examples. Multi-output Gaussian processes excel in low-data regimes but typically struggle with high-dimensional outputs. Compress-then-predict pipelines such as PCA-GP (principal component analysis plus Gaussian process regression) handle high dimensionality, but rely on bases optimized for reconstruction rather than prediction. To address this gap, we propose a model that represents each output as a linear-Gaussian decoding of a low-dimensional latent state drawn from a Gaussian process prior. By analytically marginalizing the decoder weights, we couple compression and prediction in a single objective that scales to high-dimensional outputs. We refer to this model as Gaussian process latent factor regression (GPLFR). We demonstrate GPLFR by building the first spatially resolved emulator of global climate models for rocky exoplanets.

Parameter-efficient finetuning methods based on spectral decomposition have enabled progress in Continual Learning. In this paper we introduce TailLoR, which utilizes the singular bases U and V of the pre-trained weights as a fixed reference frame to learn a low-rank update applied to the singular value matrix. A soft spectral penalty discourages updates aligned with dominant singular directions, reducing interference while routing fine-grained adaptation into the highly flexible, long-tail spectral coordinates.

Principal component analysis (PCA) is one of the most widely used unsupervised dimension reduction techniques. We study PCA for data from multiple related domains. Since principal components generally differ across domains, one way to obtain a shared low-rank embedding is to perform PCA on the pooled data. However, this approach can focus on spurious directions that exhibit high variation in only a few domains. To find a robust embedding that still explains most variance in unseen but similar domains, we propose instead to focus on shared directions of variation. To this end, we introduce Anchor PCA which trades off overall explained variance with agreement between the shared and domain-specific low-rank embeddings. Anchor PCA amounts to PCA on a modified target matrix and thus can be solved efficiently. Moreover, we show that Anchor PCA recovers a maximal invariant subspace and admits a minimax reconstruction interpretation under bounded domain-specific covariance inflations. On simulated and real-world gas sensor data with temporal drift, we demonstrate, respectively, that Anchor PCA recovers the maximally invariant subspace and yields embeddings that explain more variance on unseen domains than the pooling baseline and a worst-case alternative. Taken together, these findings establish Anchor PCA as a promising approach to robust unsupervised dimension reduction from multi-domain data.

Physics-Informed Neural Networks inherently suffer from task interference because they rely on a shared parameter space to satisfy both governing differential equations and boundary conditions. We analyze this structural conflict using the Fisher Information Matrix to quantify the effective degrees of freedom ($d_{eff}$) in a physics-constrained model. Unlike the classical $d_{eff}$ which measures how many parameter directions are informed by data against a statistical prior, our $d_{eff}$ measures the dimension of the parameter directions unconstrained by the differential operator. For operators with finite-dimensional kernel, we show that $d_{eff}$ converges to the kernel dimension exactly, independent of network width, depth, or activation function, recasting it from a fit diagnostic into a structural invariant of the underlying continuous operator. For operators with infinite-dimensional kernel, $d_{eff}$ instead measures the network's finite-dimensional representational bandwidth for that kernel rather than recovering an integer invariant. Importantly, $d_{eff}$ also serves as an a priori structural diagnostic. Driving $d_{eff}$ of a well-posed problem to zero certifies that the physics and boundary constraints have absorbed the network's free directions. Building on this characterization, we introduce subspace projection strategies for boundary adaptation. Rather than retraining from scratch, we project parameter updates into the null space of the pre-trained physics operator so that new boundary conditions are satisfied without disturbing the learned physics. Gradient-based fine-tuning can match or exceed this but needs more wall-clock time and tuning, whereas subspace projection delivers near-equivalent quality in seconds to minutes. We validate on linear and nonlinear operators, demonstrating accurate adaptation to initial and boundary shifts and unencountered constraint types.

High-dimensional feature representations are widely used in machine learning-based cyberattack detection systems. However, they increase computational complexity and may hinder deployment in resource-constrained environments. In this paper, we investigate feature compression techniques for cyberattack classification by comparing two dimensionality reduction approaches: Principal Component Analysis (PCA) and Linear Predictive Coding (LPC). Compressed feature representations with varying dimensionalities are generated and evaluated across several classification models. Experimental analysis demonstrates that PCA preserves classification performance even under aggressive compression. On the other hand, LPC provides competitive predictive representations with slightly larger performance degradation. The results show that substantial reductions in feature dimensionality can be achieved with minimal impact on classification accuracy, highlighting the potential of lightweight feature compression for efficient cybersecurity analytics.

We investigate how to make small tabular foundation models effective for High-Dimensional, Low-Sample Size (HDLSS) tabular prediction without retraining large backbones. We introduce Graph-guided Ordering with Local Refinement (GO-LR), show its equivalence to weighted Minimum Linear Arrangement, and interpret the practical solver as a TSP-path-style surrogate. We propose GOTabPFN,which builds on GO-LR, and a Neuro-Inspired Subunit Compression (NSC) unit to pool locally adjacent ordered features into meta-features, yielding a compact representation that makes TabPFN-style prediction practical in HDLSS regimes. Across tabular benchmarks, GOTabPFN improves stability and accuracy under tight token budgets.

Tabular foundation models, such as TabPFN, achieve strong performance on tabular datasets with numerical and categorical data, but do not natively handle high-cardinality text features. Standard pipelines, therefore, embed text with a language model and compress the resulting vectors with PCA into a small number of scalar features before inputting them into TabPFN. This creates an information bottleneck: most embedding dimensions are discarded, and the compressed representation must then be expanded again by TabPFN's feature encoder. End-to-end alternatives can avoid PCA, but they require large amounts of pretraining data containing text cells and usually perform subpar compared to tabular foundation models that were pretrained on large amounts of synthetic data. Inspired by modality-alignment approaches like LLaVA (vision-to-LLM token projection) and TableGPT-style systems (table-to-LLM token projection), we introduce the TabPFN Text Adapter (text-to-TFM token projection). We freeze both the sentence encoder and TabPFN, and train only a lightweight adapter that maps text embeddings into a short sequence of tokens in TabPFN's embedding space. This design removes the PCA bottleneck, preserves TabPFN's numerical strengths, and is more efficient to train than end-to-end text-tabular pipelines.

High-dimensional and incomplete (HDI) data are prevalent in many real-world big data scenarios. Latent factor models serve as a common representation learning approach, capable of uncovering informative latent factors from such data. Nevertheless, most existing latent factor models rely solely on gradient descent for optimization, which may lead to insufficient and biased representations, particularly when dealing with heterogeneous HDI data. Thus, this study proposes an Ensembled Latent Factor Model via Differential Evolution and Gradient Descent Optimization (ELFM-DEGDO) with two-fold designed: 1) two diverse latent factor models are independently modeled via differential evolution and gradient descent optimization, respectively, and 2) the two diverse latent factor models are combined via a customized self-adaptive weighting mechanism to effectively fuse their strengths. By leveraging the complementary advantages of both optimization paradigms, ELFM-DEGDO is able to produce more comprehensive and less biased representations for HDI data. Three HDI datasets are tested to show that ELFM-DEGDO consistently performs better than related several latent factor models.

While principal component analysis (PCA) is a fundamental tool for dimensionality reduction, its dense representations make it ill-suited for high-dimensional data. Existing methods address this by promoting sparsity through explicit $\ell_1$-penalties, but these are not obvious to tune due to the unsupervised nature of the task. In contrast, we propose Adversarial PCA (AdvPCA), which leverages robust optimization to achieve sparsity by optimizing the reconstruction objective against bounded, worst-case latent space perturbations. We show that this formulation admits a closed-form reduction, leading to a practical iterative algorithm that alternates between adversarial linear regression-style updates for the sparse encoder and orthogonal updates for the decoder. By theoretically characterizing the solution, we derive a data-adaptive parameterization that allows the algorithm to perform effectively out of the box. We validate these claims through numerical experiments on synthetic and real-world genomics data.

Self-supervised learning (SSL) has emerged as a powerful paradigm for learning meaningful representations from unlabeled data. However, the standard protocol for evaluating these representations, linear probing, is computationally expensive, sensitive to hyperparameters, and provides limited insight into the geometric structure of the representation space. In this work, motivated by connections between neural network generalization and intrinsic dimension (ID) we propose IdEst, a method for estimating the ID of SSL representations via the Minimum Spanning Tree dimension estimator ($\mathrm{dim}_\mathrm{MST}$). Across diverse datasets, architectures, and SSL pretraining objectives, we show that IdEst strongly correlates with downstream linear probe performances. Furthermore, we demonstrate that IdEst enables efficient hyperparameter selection, significantly reducing the computational cost compared to supervised alternatives. Our results highlight intrinsic dimensionality as a principled geometric proxy for assessing SSL representations, complementing standard supervised probing protocols.

Modeling interactions among multimodal, high-dimensional data is intrinsically challenging due to ultra-high dimensionality and complex dependence structure with high level noise. Screening methods are effective for reducing dimensionality, but most existing approaches shrink only the predictor space while retaining all outcomes. In cross-modal analyses, different outcomes often select different predictor subsets, so the union remains large and the response dimension is unchanged, limiting the practical benefit of screening. This gives rise to heavy computational burdens and poor interpretability. To address these limitations, we propose a new screening framework, Graph Independence Dual Screening (GIDS), which simultaneously reduces the dimensionality of response variables and predictors. We design computationally efficient algorithms that facilitate downstream selection procedures, improving accuracy and scalability, and establish supporting theoretical results. Extensive simulation studies demonstrate that GIDS outperforms existing methods that screen only predictors. To illustrate its utility, we applied GIDS to the Alzheimer's Disease Neuroimaging Initiative (ADNI) dataset, analyzing interactions between genome-wide 865,353 DNA methylation and 49,386 transcriptomic variables. GIDS reduced the feature space to approximately 9,000 CpGs and 2,000 transcripts, uncovering blockwise interaction structures: clusters of CpG sites and gene transcripts with strong associations. These findings not only improve computational tractability but also yield interpretable biological insights, highlighting coordinated regulatory mechanisms underlying Alzheimer's disease.

In this manuscript, we propose and analyze hierarchical Kolmogorov--Arnold neural network architectures employing radial basis functions as activation functions for approximating deterministic functions and random field models. Specifically, we develop a hierarchical radial-basis-function Kolmogorov--Arnold network (hierarchical RBF-KAN) for multidimensional deterministic function approximation and a hierarchical radial-basis-function stochastic Kolmogorov--Arnold network (hierarchical RBF-SKAN) for random field learning. From a theoretical perspective, we establish universal approximation results for both architectures. In particular, we derive quantitative approximation estimates for the hierarchical RBF-KAN, showing that the proposed framework has the potential to partially alleviate the curse of dimensionality in learning high-dimensional functions by reducing the effective dimensionality of the approximation problem. Furthermore, we show that the hierarchical RBF-SKAN can approximate random field models under the Wasserstein-2 metric. Empirically, we show that our proposed radial-basis-function-based neural network structure could effectively learn multivariate functions and random field models.

The detection and segmentation of infrared small targets have important application significance in the fields of surveillance and security, maritime rescue and so on. Due to the low occupancy of these targets in long-distance imaging, the mainstream visual state space model is inefficient and difficult to accurately model the target edge. The existing infrared state space models do not deviate from the mainstream visual state space structure framework from the structural properties of infrared small targets. In order to solve this problem, this paper proposes the RPCASSM network based on the model paradigm of robust principal component analysis(RPCA), which aims to design the background state space module(BSSM) and the target state space module(TSSM) by the nature of the infrared small target in the spatial domain. The BSSM aims to use the saliency of spatial heterogeneous signals to design a spatial probe scanning mechanism(SPCM) to model background information. The TSSM designs a deformable prompt scanning mechanism(DPCM) by using the sparsity and local highlight of the target to focus on the deformable space of the target for state space modeling. According to the above design, we effectively solve the problem that the existing mainstream vision state space model is difficult to accurately model the edge structure of infrared small target. Experimental results on the existing benchmark data sets prove the effectiveness of the RPCASSM design. Our code will be made public at \href{https://github.com/PepperCS/RPCASSM}{RPCASSM}.

A central difficulty in training Joint-Embedding Predictive Architectures (JEPAs) is preventing representation collapse. LeJEPA addresses this by enforcing an isotropic Gaussian target on the embeddings via Sketched Isotropic Gaussian Regularization (SIGReg). This target is in tension with the manifold hypothesis, which expects embeddings to concentrate on a low-dimensional subset of the ambient space. We propose \emph{UR-JEPA}, which targets a uniformly $n$-rectifiable measure of local tangent dimension $n$ at small scales, realized through a Gaussian-kernel smoothed Carleson-type square function $\mathcal{L}^{\text{CGLT}}$, with a complementary Jones $β$-number formulation. On Inet10, UR-JEPA($\mathcal{L}^{\text{CGLT}}$) attains $0.9141 \pm 0.0014$ for a $+0.83$,pp gain over LeJEPA($\mathcal{L}^{\text{SIGReg}}$) with $\sim 30\%$ lower seed standard deviation; on matched-recipe Galaxy10~SDSS, a single-seed ImageNet-$100$ run, and a $3$-seed EuroSAT remote-sensing run, the two methods lie in the same peak-accuracy band at convergence, with UR-JEPA retaining its lower-seed-variance signature. On EuroSAT the in-domain pair is competitive at $96.0$ to $96.1\%$ with large remote-sensing foundation-model transfer at a $25\times$ smaller backbone. The distinction is geometric: direct visualization of the projector output distribution shows that on all four datasets UR--JEPA($\mathcal{L}^{\text{CGLT}}$) produces a global PCA spectrum with a $4$ to $5$ order-of-magnitude drop at index $\sim 20$ to $25$ out of $D = 32$, while LeJEPA's spectrum is near-flat (top-to-bottom ratio at most $3.6$). Per-dimension marginals are simultaneously near-Gaussian for both methods (mean Shapiro-Wilk $W \in [0.992, 0.996]$) as a Diaconis-Freedman consequence. At matched accuracy the two regularizers therefore yield structurally distinct projected representations.

Recent high-performing text embedding models often output high-dimensional real-valued vectors, resulting in substantial storage and computational costs. To address this issue, compression methods based on dimensionality reduction or quantization have been proposed; however, the effects of combining dimensionality reduction and quantization have not been sufficiently investigated. In this paper, we systematically examine the effectiveness of compressing text embeddings by combining dimensionality reduction and quantization, using four MTEB task families and four pretrained embedding models. The experimental results demonstrate that combining dimensionality reduction and quantization enables substantially stronger compression than using either method alone, that in some settings embeddings can be reduced to as little as 0.1% of their original size with almost no performance degradation, and that the optimal compression strategy depends on the task.

Real-world synthetic image detectors often generalize poorly under domain shift despite strong in-domain performance. Using unsupervised UMAP projections, we find that natural and synthetic features remain partially separable on unseen datasets, yet performance still drops, suggesting that the classification head overfits to training-domain artifacts. Therefore, the key is to learn more transferable representations so that the decision criterion is more stable and robust to domain shifts. Based on the structural fact that synthetic images are produced by diverse generators, we propose a hierarchical contrastive learning framework that improves the separability between natural and synthetic images while preserving generator identity information. It jointly optimizes (i) a coarse contrastive objective between natural and synthetic images and (ii) a fine contrastive objective among synthetic images using generator identities. Trained on WildFake, our method achieves an average AUROC gain of +10.22 on cross-domain evaluation over Chameleon, AIGIBench, Community Forensics, and GenImage under the same settings as the strong baseline DIRE. For few-shot adaptation, we freeze the backbone and fit an SVM head on 10 labeled samples per class, improving AUROC by +10.64 on AIGIBench and +17.41 on Chameleon, averaged over 12 widely used detectors. Our code is publicly available at: https://github.com/heyongxin233/FiSeR.

Transformers have achieved remarkable success across a wide range of applications, and a growing body of work suggests that part of their strength comes from their ability to learn and execute algorithmic procedures. However, our understanding of how transformers learn such algorithms remains limited, especially in the presence of layer normalization (LN). In this work, we study principal component prediction as a concrete testbed for understanding the training dynamics of transformers with LN. We prove that a looped linear transformer with LN, trained by gradient descent, converges to a solution that implements the power method, with each self-attention layer performing one power iteration. Notably, the model is trained only for principal component prediction, rather than being explicitly supervised to implement the power method. Our finding thus reveals an "algorithmic implicit bias" of looped transformers with LN: principal-component prediction can in principle be achieved by many mechanisms, yet gradient descent selects one that realizes the power method. We further provide a concrete comparison between transformers with and without LN: even with layerwise guidance from power iterations, a transformer without LN cannot exactly learn the power method, whereas the corresponding transformer with LN can, leading to a provable performance gap in principal component prediction. Our results provide, to our knowledge, the first theoretical analysis of the training dynamics of looped and single-layer transformers with LN, and shed light on the role of LN in transformer models.

We present a simple and efficient algorithm for robust approximate message passing (AMP) in the spiked matrix setting. In particular, let $\varepsilon$ be a sufficiently small constant, and suppose that $X \in \mathbb R^{n \times n}$ is a Gaussian matrix with a planted rank-$1$ spike, and $E \in \mathbb R^{n \times n}$ is an adversarially chosen matrix supported on an $\varepsilon n \times \varepsilon n$ principal minor. Let $v_{\mathrm{AMP}}(X)$ be the output of an AMP iteration on the uncorrupted matrix $X$. We give a procedure that, given access only to the corrupted matrix $Y = X + E$, computes a vector $v_{\mathrm{ALG}}(Y)$ which is $\tilde{O}(\sqrt{\varepsilon})$-close to $v_{\mathrm{AMP}}(X)$, for any of a class of AMP iterations which includes sparse Principal Component Analysis (PCA), non-negative PCA, and $\mathbb Z_2$ synchronization. Our algorithm consists of a spectral pre-processing step combined with a robust spectral initialization procedure; given these inputs, we prove that (perhaps surprisingly) AMP is robust out-of-the-box.

Sufficient dimension reduction (SDR) makes high-dimensional regression tractable by projecting the covariates onto a low-dimensional subspace that preserves the conditional mean of the response. Existing gradient-based estimators either operate in the ambient space and suffer from the curse of dimensionality, or localize in the reduced space at a per-outer-iteration cost at least quadratic in the sample size. We show that minimizers of the population Minimum Average Variance Estimation (MAVE) risk approximate the same Grassmannian target as the Outer Product of Gradients (OPG), and recast the empirical criterion as a smooth maximization on the Stiefel manifold with closed-form Riemannian gradient. The resulting algorithm, SMAVE, combines sparse projected-space nearest-neighbor localization with Riemannian stochastic gradient ascent. A simplified version comes with almost-sure convergence and a non-asymptotic rate matching the standard non-convex stochastic first-order scaling. Empirically, SMAVE matches or improves on RMAVE's synthetic subspace recovery at moderate-to-high ambient dimension, and on four real datasets it uniformly improves over OPG and is competitive with or outperforms RMAVE at orders of magnitude lower runtime.

Compositional data must be analysed through log-ratios: scale invariance, the defining axiom of the field, leaves no alternative. The centred log-ratio divides by the geometric mean of every part, so a single contaminated component shifts every centred-log-ratio coordinate at once, displacing the log-ratio vector by a fixed amount that no choice of coordinates can reduce. We develop a theory of cellwise contamination on the simplex around this observation. A scale-invariant contamination model built from multiplicative perturbation combines with a propagation theorem showing that corruption of a single raw part induces a rank-one shift of the log-ratio vector, with direction determined by the contrast matrix. The resulting perturbation pattern is not equivalent to any independent cellwise contamination model in log-ratio coordinates -- so standard Euclidean cellwise methods applied to log-ratios are ill-posed under the simplex contamination mechanism. For estimators whose Euclidean cellwise breakdown is witnessed by a column-concentrated configuration -- a class including MCD, $S$-, $τ$-, and coordinate-wise $M$-estimators of location and scatter -- the cellwise breakdown value on the simplex is reduced by the factor $(D-1)/D$ relative to its Euclidean counterpart, a reduction that is tight and arises purely from the normalisation mismatch between $nD$ raw cells and $n(D-1)$ ilr cells. The cellwise influence function for the variation matrix carries a diagnostic fingerprint: contamination of a single part inflates exactly one row and column, identifying the responsible component. These results form the theoretical foundation for cellwise-robust methods on the simplex; a companion paper develops a cellwise-robust PCA estimator that exploits the propagation geometry and demonstrates it on simulated and geochemical data.

A key step in knowledge discovery is the evaluation of data mining results. In several applications, including pattern mining, graph analysis, and others, this step includes the evaluation of the statistical significance of the results, to avoid spurious discoveries due only to noise or random fluctuations in the data. While specialized procedures have been developed for some specific applications, resampling-based approaches are widely used, in particular for complex analyses where analytical results cannot be derived. However, current resampling-based approaches require the generation and analysis of thousands of resampled datasets, and are therefore impractical for large datasets or computationally intensive analyses. In this paper, we introduce FewRS, a simple and effective resampling-based approach to assess the statistical significance of data mining results with rigorous guarantees on the probability of false discoveries. Our approach can be used in every situation where resampling-based approaches are applied. FewRS builds on our derivation of a novel bound to the supremum deviation of test statistics representing the quality of data mining results. We prove that FewRS needs to generate and analyze an extremely small number of resampled datasets, leading to a highly scalable approach with wide applicability. We test our approach on common tasks such as pattern mining and network analysis. In all cases, our approach results in a reduction of up to two orders of magnitude in running time compared to the state of the art, while preserving high statistical power, enabling the statistical validation of data mining results on large-scale real-world datasets.

Nonlinear dimensionality-reduction methods such as UMAP and PaCMAP adaptively normalize local distances during graph construction, erasing neighborhood scale from the data. This distorts more than relative cluster sizes: sparse structures like bridges between transitioning cell types and narrow spectral spikes in hyperspectral images can be suppressed or lost entirely. DensMAP adds a density penalty to correct this, but this penalty competes with UMAP's attraction-repulsion forces, scattering points far from their neighborhoods. ScaleMAP takes a different approach: each pairwise embedding displacement is divided by the geometric mean of the two endpoints' original-space local radii, re-injecting scale information as a change of variables rather than as a competing objective. Across standard benchmarks and scientific datasets from transcriptomics, hyperspectral imaging, and flow cytometry, ScaleMAP matches DensMAP on density preservation while maintaining UMAP-level neighborhood preservation. In transcriptomic data, it recovers sparse bridges between cell populations that UMAP collapses; in flow cytometry, it faithfully represents density structure across 17 orders of magnitude. The same principle applied to PaCMAP yields consistently improved density preservation, suggesting the approach generalizes beyond UMAP.

Score-based diffusion models have demonstrated remarkable empirical success in learning high-dimensional distributions, particularly those exhibiting low-dimensional and multi-modal structures. However, theoretical understanding of their statistical efficiency remains limited. Existing theories typically rely on strong regularity assumptions, such as uniformly bounded densities or globally smooth score functions, which fail to capture such intrinsic structures. In this work, we study the sample complexity of diffusion models for learning distributions supported on a union of low-dimensional subspaces. Assuming that the data distribution within each subspace is subgaussian, we show that diffusion models require at most $\widetilde{O}(\varepsilon^{-k \vee 2})$ samples to achieve $\varepsilon$ error in 1-Wasserstein distance, where $k$ is the intrinsic dimension. This near-optimal convergence rate depends only on the intrinsic dimension and significantly improves upon prior theoretical guarantees that suffer from the curse of dimensionality. Notably, our analysis applies to a broad collection of distributions without imposing smoothness, bounded-density, or log-concavity assumptions. Overall, our results show that diffusion models can statistically adapt to intrinsic low-dimensional structure while naturally accommodating multi-modal data, offering a rigorous theoretical justification for their success in complex high-dimensional learning tasks.

This book provides a compact, derivation-oriented introduction to the mathematical foundations of modern generative artificial intelligence. Rather than surveying every recent architecture or implementation detail, it develops a coherent route through the ideas connecting major families of generative models, from PCA, probabilistic PCA, variational autoencoders, and diffusion models to normalising flows, autoregressive factorisations, GANs, Wasserstein GANs, and energy-based models. The aim is to make the structure of generative modelling more accessible without removing the mathematical substance needed to understand how these models are derived and related. The book is intended as a foundation-building primer for mathematically curious researchers, practitioners, and students.

Solving high-dimensional PDE-governed inverse problems is often challenging due to complex non-Gaussian posterior distributions, expensive forward model evaluations, and misspecified prior information. To address these issues, we propose a deep adaptive dimension-reduction Bayesian inference framework based on the Variational Flow (VF) model. Since standard normalizing flows are restricted by bijective mappings and cannot directly reduce dimensions, VF overcomes this limitation by integrating VAE-based nonlinear dimension reduction with dual normalizing flows for the latent prior and encoder. This design provides a strictly higher evidence lower bound than VAE and allows more flexible approximation of complex posterior distributions. We further introduce an iterative prior updating strategy that gradually moves the prior mean toward high-probability posterior regions, avoiding manual prior tuning. These components form a closed adaptive loop together with an adaptively fine-tuned Fourier Neural Operator (FNO) surrogate: VF generates posterior-concentrated samples to refine the surrogate, while the updated surrogate further improves posterior inference. Numerical experiments on a 100-dimensional Rosenbrock problem and three standard PDE-governed inverse problems show that our method delivers competitive or superior accuracy compared with MCMC, UKI, and SVGD baselines across all tested configurations, with the most pronounced advantages emerging in challenging scenarios such as high-noise observations and high-dimensional parameter spaces.

This note provides an interesting observation on casting partial least square (PLS) as a linearized self-attention so that PLS may be studied within the neural network paradigm. On the other hand, the dimensionality reduction and selection of predictors in PLS may indicate that self-attention includes certain degree of dimensionality normalization toward improved learning.

Federated Learning (FL) enables multiple clients to collaboratively train models without sharing raw data, but it is highly vulnerable to Byzantine attacks. Existing robust approaches can neutralize these threats but incur substantial computational overhead during high-dimensional gradient aggregation, an overhead that scales poorly with model size and increasingly dominates the training cost as modern models grow larger. To address this computational bottleneck, we propose Projected Dimensionality Reduction (PDR), a universal acceleration framework for vector-level distance-based robust aggregators, which performs robust aggregation by compressing gradients into a drastically smaller subspace via sparse random projection to efficiently compute reliability weights. This approach reduces the server computational complexity to an optimal $\mathcal{O}(Mp)$, where $M$ is the number of clients and $p$ is the model dimension, matching the theoretical lower bound required merely to read the gradients. We establish convergence guarantees under standard FL assumptions in prior Byzantine-robust FL analyses. By leveraging the Subspace Embedding Theorem, we show that PDR achieves optimal convergence rates of $\mathcal{O}(1/\sqrt{T})$ for non-convex functions and $\mathcal{O}(1/T)$ for strongly convex functions, where $T$ denotes the number of iterations. Crucially, we mathematically demonstrate that this massive acceleration comes almost for free, merely inflating the inherent Byzantine error floor by a bounded, tunable factor of $\frac{1+ε}{1-ε}$. Experimental results on benchmark datasets confirm that integrating PDR with existing aggregators yields orders of magnitude speedups in time efficiency while maintaining highly competitive convergence performance.

Principal component analysis (PCA) is traditionally implemented through a covariance or kernel matrix, leading-eigenvector extraction, and hard rank-$k$ projection. These steps can be computationally costly in high-dimensional and quantum-data settings, sensitive to small eigengaps, and unnecessary when downstream tasks only require principal-subspace scores. Such score-based objectives are important in applications such as anomaly detection, spectral-energy profiling, and other postselection tasks. To address these needs, we introduce a measurement-based soft PCA framework replacing the hard top-$k$ projector with an entropy-regularized Fermi--Dirac filter. This filter is the unique optimizer of an entropy-regularized variational formulation of PCA and converges to the classical PCA projector in the zero-temperature limit. This filter has a direct interpretation as a quantum measurement, which naturally suggests a quantum approach. For centered covariance operators represented by quantum feature states, a single fixed circuit, together with threshold calibration, accesses all optimal filters for different rank budgets or retained-variance levels without rank-dependent circuit updates or eigenvector recovery. For new inputs, the same calibrated quantum circuit yields soft principal subspace scores, spectral energy profiles, and postselected filtered states. The required centering of both training and test data is performed coherently inside the quantum protocol, which is particularly important for quantum data where no classical feature vectors or centered Gram matrix are directly available. By reframing PCA as a calibrated measurement task, this framework bypasses the need for iterative eigenvector extraction and achieves a dimension-independent sample complexity $O(η^{-2})$ for normalized fractional-rank or retained variance scoring at additive accuracy $η$.

Linear dimensionality reduction methods such as proper orthogonal decomposition (POD) make high-dimensional data amenable to analysis by identifying the principal components, or modes, that capture the most variance, or energy, in the data and constructing a low-dimensional representation in the subspace they span. Such linear methods struggle, however, for data with slowly decaying Kolmogorov $n$-widths, such as advection-dominated and turbulent flows, which require many modes for accurate reconstruction; moreover, energy-based truncation can discard low-energy modes needed to capture small-scale features. Recent nonlinear manifold methods using polynomial mappings with alternating or greedy mode selection achieve better reconstruction with fewer modes, but fix the form of the nonlinear mapping a priori, limiting expressivity. In contrast, neural network (NN) manifolds offer greater expressivity yet employ energy-based selection. We present SparseModesNet, a dimensionality reduction framework that employs linear encoding and nonlinear NN decoding. The decoder leverages LassoNet, a method enforcing hierarchical sparsity through a residual connection with a linear skip layer, to simultaneously select informative modes and learn a nonlinear mapping that minimizes reconstruction error. On benchmark advection-dominated and chaotic flows, SparseModesNet matches or exceeds state-of-the-art performance. For turbulent channel flow at friction Reynolds number $Re_τ= 5200$, our method reduces reconstruction error by 51-78% compared to existing polynomial manifold methods while maintaining interpretability through physically meaningful mode selection.

Learning representations that capture both intrinsic data geometry and target-relevant structure remains a fundamental challenge, particularly in settings where data reduction must balance compression with predictive fidelity. While distributional reduction-encompassing joint clustering and dimensionality reduction-offers a principled way to summarize data, its supervised variants remain relatively under-explored, despite the importance of retaining task-relevant signal for downstream prediction and decision-making. We propose Supervised Distributional Reduction (SDR), an algorithm for learning target-aware representations by combining optimal transport with explicit dependence maximization. SDR builds on the Fused Gromov-Wasserstein (FGW) objective to align the relational structure of the input distribution with a set of representative points, while augmenting it with a direct dependence term that encourages the learned embeddings to capture predictive signal more explicitly. This results in compact representations that reflect both geometric structure and supervision. Beyond representation learning, SDR naturally induces a data-dependent, non-stationary geometry that can be leveraged for settings such as Gaussian Process (GP) modelling. By redefining distances through target-aware distributional alignment, SDR enables the construction of adaptive kernels that respond to local variations in both data geometry and supervision, offering an optimal transport-based perspective on non-stationary kernel design.

Predicting the effect of interventions with many possible variations, e.g., therapeutic content that affects mental health outcomes or an earnings call transcript that drives movement in share price, is useful across several domains. However, classical causal estimators tend to assume that all possible interventions are observed, which is infeasible when interventions vary widely, for instance, in the space of all text strings. We adapt a well-known approach of recasting causal inference as a learning problem, to address high-dimensional treatment spaces. Specifically, under standard assumptions like no unobserved confounding, we show that causal error decomposes into a series of moment-balancing errors of increasing order, and design objectives that directly improve causal estimation. We also show how to project the effect of a high-dimensional treatment onto lower-dimensional treatment attributes, which allows a single model to answer several causal questions without additional attribute-specific training. We empirically evaluate our estimators in settings with high-dimensional continuous, discrete, and text treatments, the last of which used a semi-synthetic dataset of Amazon Reviews. Our experiments demonstrate the benefit of higher-order balance error optimization and competitive performance of projected causal estimates with attribute-specific estimators.

Collaborative analysis of decentralized confidential datasets is important, but direct sharing of original datasets is often restricted by privacy and institutional constraints. Data collaboration (DC) analysis transforms each dataset into privacy-preserving intermediate representations via party-specific obfuscation functions and integrates them into common collaboration representations using an anchor dataset. However, many existing DC analysis methods rely on linear transformations for data obfuscation and integration, which may increase reconstruction risk. Although nonlinear dimensionality reduction can mitigate this risk, conventional linear integration methods cannot accurately align intermediate representations produced by nonlinear transformations. Moreover, existing integration methods mainly minimize discrepancies among parties and do not explicitly incorporate geometric or target-variable information useful for downstream analysis. To overcome these limitations, we first formulate linear kernel integration (LKI) as a linear integration method and then kernelize it to obtain nonlinear kernel integration (NKI). NKI admits a globally optimal solution via kernel ridge regression and an eigenvalue problem. We also introduce graph regularization and a centering constraint so that the target representation can capture geometric and target-variable information useful for downstream analysis. Experiments on image classification tasks demonstrate that NKI improves classification accuracy over existing linear integration methods under nonlinear dimensionality reduction, with further gains from target-variable-aware graph regularization and centering. The results also show that dimensionality reduction choices substantially affect both classification accuracy and reconstruction risk.

We propose KO-PDE-IDENT, a data-driven framework for identifying parsimonious partial differential equations (PDEs) with false discovery rate (FDR) control. PDE discovery from noisy observations is often hindered by extreme multicollinearity among candidate terms, which causes typical sparse-regression methods to select spurious terms. To address this problem, KO-PDE-IDENT initially mines a support set of potential candidate terms via model-X knockoff filters with finite-sample FDR control, then refines and ranks the surviving PDE alternatives. The framework integrates three components. First, knockoff feature statistics are constructed by coupling $\ell_{0}$-constrained adaptive best-subset selection with SHapley Additive exPlanations (SHAP), yielding an effective and computationally efficient difference statistic. Second, a recursive feature elimination (RFE) procedure removes terms whose marginal contributions are dispensable and assesses statistical necessity through knockoff-perturbed hypothesis testing. Third, the final model selection is formulated as a multi-criteria decision-making (MCDM) problem, where the optimal governing equation is the alternative that best balances a wide range of criteria such as predictive accuracy, model complexity and coefficient uncertainty. We evaluate KO-PDE-IDENT on five canonical PDEs under severe noise corruption. Empirical results show that our framework can exactly recover the true PDE structure, eliminating false discoveries while retaining all true underlying terms, with low coefficient estimation error.

Recent studies on hallucination detection have shown that hallucination-related signals are more strongly encoded in intermediate layers than in the final layer of large language models (LLMs). Although a growing body of work has sought to exploit this property for hallucination detection, how to automate the selection of high-performing layers remains underexplored, and principled methods for this purpose are still lacking. To address this gap, we first propose several hypotheses for why such signals emerge in intermediate layers and evaluate corresponding criteria for automatic layer selection across diverse LLM architectures, scales, and tasks, covering both question answering and summarization hallucination detection benchmarks. However, we find that none of these criteria consistently delivers satisfactory performance. We therefore propose a new selection criterion, First Effective Peak of Intrinsic Dimension (FEPoID), which consistently identify optimal or near-optimal layers and outperforms both the aforementioned criteria and existing hallucination detection baselines. FEPoID is training-free and incurs negligible computational overhead. In addition, we study the generation behaviors of LLMs and introduce a simple yet effective truncation strategy, which further amplifies hallucination-related signals and substantially improves overall detection performance. Code is publicly available at https://github.com/DesoloYw/Automatic-Layer-Selection-for-Hallucination-Detection.git

Geometric deep learning organises neural architectures around the symmetries of their data domain, with the choice of symmetry group serving as a geometric prior that determines what representations can be learned. Metric-Aware Principal Component Analysis (MAPCA) parameterises principal component analysis by a positive-definite metric matrix, with a canonical subfamily interpolating between standard PCA and output whitening and a diagonal-metric point recovering Invariant PCA (IPCA). This paper positions MAPCA within the geometric deep learning framework. The metric is read as the geometric prior; the orthogonal group preserving it is the symmetry group it induces; MAPCA solutions are equivariant under this group with the resulting spectrum invariant; and MAPCA's defining constraint is the linear analogue of the Schur-type weight constraints used in equivariant networks. Across six axes - domain, symmetry group, equivariance, invariance, architectural primitive, and geometric prior - we construct a precise dictionary between MAPCA and geometric deep learning. The technical anchor is a uniqueness theorem characterising IPCA as the unique linear data-derived metric in the MAPCA family that is equivariant under arbitrary diagonal rescaling and projects onto the fixed-point set of the action, equivalent under normalisation to the variance-maximisation criterion in its precise form. The paper closes with three bridges: kernel PCA as the nonlinear extension, spectral graph methods as MAPCA on graphs, and a deep MAPCA construction extending the positioning into deep equivariant networks

We study counterfactual distribution learning for high-dimensional outcomes whose counterfactual law may concentrate near lower-dimensional structure. Standard isotropic smoothing treats all ambient directions equally, leading to unfavorable scaling and unstable local inference. We propose two diffusion-guided estimators based on semiparametric debiasing: diffusion-informed smoothing for counterfactual densities and diffusion-informed score smoothing for counterfactual scores. The estimators combine causal nuisance adjustment with geometry-adaptive localization driven by diffusion score information, removing first-order nuisance bias while aligning smoothing with local outcome geometry. We establish asymptotic expansions, risk bounds, and inference procedures for smoothed density and score-based targets, with ambient density inference obtained under additional approximation conditions. Under structural geometry conditions, the leading stochastic error is governed by an effective dimension induced by the diffusion-guided kernel, rather than by the ambient dimension. Semi-synthetic experiments based on CelebA show steeper error decay for geometry-adaptive methods, supporting the proposed effective-dimension theory.

Removing noise is difficult, but adding noise is easy. In this work, we show how to eliminate mean-shift noisy components from PCA by deliberately introducing knockoff mean-shift perturbation. Standard PCA is highly sensitive to shifts in the sample mean: a small fraction of samples from a shifted distribution can cause large deviations in the leading principal components. In high-dimensional regimes, existing Robust PCA approaches cannot handle the mean-shift contamination structure inherent in the mixture model. Using tools from Random Matrix Theory, we prove that the mean-shift spikes are spectrally separable from the stable eigenvalues of the original covariance. Furthermore, the original eigenspace remains asymptotically invariant to the contamination, independent of the mixture weight. Exploiting this spectral stability, we propose a simple, two-stage PCA algorithm by adding knockoff mean that identifies and removes the mean-shift component using only standard PCA operations.

Reward hacking arises when a model improves a proxy reward by exploiting shortcuts rather than solving the intended task. We study this failure mode through the geometry of reinforcement learning updates in language models and argue that hacking emerges when optimization drifts away from a stable low-dimensional learning trajectory. We analyze this drift through dominant singular directions of parameter updates and show that reward-hacking runs exhibit substantially larger directional change than clean runs. Motivated by this observation, we introduce trusted-direction projection, which constrains gradients to remain within a clean reference subspace. Across reward-hacking experiments on mathematical reasoning, the proposed approach delays shortcut exploitation and better preserves task performance.

Quantum machine learning is often motivated by the idea that quantum systems can expose useful high-dimensional structure that is difficult to access with classical models. We isolate one central component of this claim: the fixed data-encoding map. Amplitude, angle, and basis encoding are evaluated as deterministic feature maps for classical supervised learning under matched output dimensionality and strong classical controls. The benchmark compares these encodings against raw linear models, random Fourier features, polynomial features, PCA, RBF SVMs, and shallow neural networks across diverse classical datasets. Rather than treating performance as a single endpoint, we analyze the geometry of each representation through effective rank, condition number, centered kernel alignment, predictive performance, and practical overhead. The resulting picture is mechanistic: amplitude encoding can remove magnitude information through unit-sphere normalization, angle encoding can become geometrically redundant with raw linear features, and basis encoding can impose a binary Hamming geometry that is poorly aligned with smooth decision structure. These findings do not argue against quantum computation, however, they show that fixed quantum-inspired encoding geometry alone is not a reliable source of machine-learning advantage on classical data.

Low-dimensional embeddings are widely used as visual summaries of high-dimensional data and to enable downstream scientific discoveries. Yet, popular nonlinear dimension reduction methods, such as t-SNE and UMAP, are often selected based on visual appeal alone and without rigorous quantitative validation. A major reason is that manifold embeddings typically do not provide an out-of-sample map nor an inverse back to the original feature space; this makes held-out validation, the gold standard in supervised learning, all but impossible. To address these challenges, we develop a novel framework, MEDAL (Manifold Embedding Distillation via Autoencoder Learning), which distills a fitted manifold embedding into a reusable encoder--decoder model. MEDAL trains a constrained autoencoder whose bottleneck exactly matches any teacher embedding while the decoder reconstructs the original input; this yields an explicit map for new samples, an approximate inverse, and a pointwise reconstruction-based measure of distortion in the manifold space. This converts static manifold embeddings into models that can be evaluated on held-out data, enabling quantitative validation including comparing different dimension reduction methods as well as hyperparameter tuning. Across multiple benchmark and scientific case studies, we show that MEDAL enables held-out validation to determine optimal manifold embeddings and hyperparameters, reveals biologically coherent regions that are difficult to preserve in two dimensional embeddings, and detects distribution shift when new samples are mapped into a fixed reference manifold. MEDAL provides a general validation wrapper to any existing dimension reduction technique that will improve the rigor and reliability of dimension reduction in scientific workflows.

We study the problem of identifying dynamically distinct basins of attraction in high dimensional time-homogeneous Markov processes using only trajectory sampling. This problem is fundamental in the analysis of metastable dynamical systems, where the process rapidly mixes within basins while transitions between basins occur rarely on the timescale of interest, or even when the state space is reducible. Existing approaches typically rely on spatial discretization or spectral analysis of estimated transition operators, which can become unreliable in high dimensional settings or when the underlying basin geometry is highly nonlinear. We propose a discriminative approach to basin identification based on marginal trajectory distribution comparison. We prove a simple risk separation result: if two initial states belong to the same basin, the Bayes-optimal classifier distinguishing their marginal trajectory distributions achieves risk close to 1/2, whereas if they lie in distinct basins, the optimal risk is close to zero. This observation reduces basin detection to a two-sample discrimination problem between marginal trajectory distributions. Motivated by this principle, we develop a neural algorithm that receives a set of candidate basin representatives and iteratively merges them by estimating classification risk with a neural network that approximates the Bayes classifier. We evaluate the method on various metastable systems. These include synthetic systems constructed by embedding low-dimensional dynamics into high dimensional noisy ambient spaces. In these settings, standard spectral and clustering-based methods often fail, while our approach accurately recovers the underlying basin structure. These results display a shortcoming of existing methods and highlight trajectory discrimination as an effective tool for identifying dynamical basins in high dimensional stochastic systems.

We prove optimal sampling bounds achieving $(1\pm\varepsilon)$-relative error for a broad class of Lipschitz continuous classification loss functions under various regularization terms. This includes important functions such as logistic and sigmoid loss, hinge loss, and ReLU loss, as prominent and popular representative examples. In particular, we prove $k^2/\varepsilon^2$ upper and lower bounds for $\|\cdot\|_2/k$ regularization, and $k/\varepsilon^2$ upper and lower bounds for $\|\cdot\|_1/k$ regularization. For $\|\cdot\|_2^2/k$ regularization, the sampling complexity depends mainly on a bounded derivative property: if $|g'(x)|\leq g(x)$, and $g(0)>0$, and $g$ is monotonic or convex, then it admits linear in $k$ sampling complexity; otherwise the general bound is $k^2/\varepsilon^2$. However, if $g(0)=0$, our results indicate that no dimension-free bounds are possible, and even sublinear bounds are ruled out. All upper bounds are complemented by matching lower bounds up to polylogarithmic terms. Moreover, our work relies conceptually and algorithmically on simple uniform or (squared) norm sampling and hereby improves over recent cubic $k^3/\varepsilon^2$ sensitivity sampling bounds of (Alishahi and Phillips, ICML'24). This is achieved by refined arguments involving higher moment bounds and empirical process analyses to avoid overcounting that appears in the de-facto standard VC-dimension and sensitivity framework.

Dimensionality Reduction (DR) methods are widely used to visualize high-dimensional data. One key task in DR-based analysis is discovering neighborhoods, which relies on analyzing the fine-grained local structure of a projection. However, DR is an inherently lossy process; no technique can perfectly preserve the high-dimensional relationships, and projections therefore contain visual artifacts. In this paper, we highlight a typically overlooked source of visual artifacts: ambiguous instances. These are instances that are highly similar to multiple mutually dissimilar neighborhoods in the high-dimensional space. Standard DR methods cannot faithfully project such instances, since each data instance is mapped to a single point in the visual space. As a result, such an instance is placed in only one of its neighborhoods (or in none at all), so only part of its neighborhood structure is represented. We call this distortion partial neighborhood embedding. In this paper, we introduce a graph-based approach that identifies ambiguous instances and replicates them as multiple points in the projection, placing each copy within its respective neighborhood. We use UMAP for our results, but our approach also generalizes to other local graph-based DR techniques, and we show that our approach reveals previously hidden neighborhood memberships in projections and reduces partial neighborhood embedding across multiple examples, and is further supported by quantitative analyses.

Bayesian optimization is widely employed for optimizing complex black-box functions but struggles with the curse of dimensionality. Random embedding, as a dimension reduction strategy, simplifies tasks that possess the effective dimension by optimizing within a low-dimensional subspace. However, determining the effective dimension of a task in advance remains a significant challenge, which influences the selection of the subspace dimensionality and the optimization performance. Traditional methods use fixed subspace dimensions provided by experts or rely on trial and error to estimate subspace dimensions with resources consumed. To this end, this paper proposes an automated random embedding for high-dimensional Bayesian optimization with unknown effective dimension, called Dynamic Shared Embedding Bayesian Optimization (DSEBO). DSEBO starts with a low dimension and switches to a higher subspace if the solutions in the current subspace show preliminary convergence. DSEBO dynamically determines the dimension of the next subspace based on the quality of the solutions in different subspaces and shares the queried solutions with the new subspace for a better initialization. Theoretically, we derive a regret bound for DSEBO and demonstrate that DSEBO can better balance approximation and optimization errors. Extensive experiments on functions with dimensionality of varying magnitudes and real-world tasks with unknown effective dimensions reveal that, compared with state-of-the-art methods, alternating optimization across different subspaces results in significant improvements in high-dimensional optimization, both in terms of optimization regret and time.

Characterizing precisely the asymptotic generalization error of neural networks using parameters that can be estimated efficiently is a crucial problem in machine learning, which relies heavily on heuristics and practitioners' intuition to make key design choices. In order to mitigate this issue, we introduce the Representation Gap, a metric closely related to the generalization error, but admitting better-behaved asymptotic dynamics. Focusing on equivariant diffusion models and leveraging results from optimal quantization and point-process theory, we derive a precise asymptotic equivalent of the Representation Gap and show that it is governed by a single parameter, the \textit{intrinsic dimension} of the task, which is easy to interpret, efficient to estimate, and can be linked to the equivariances of common neural network architectures. We show that this asymptotic dynamic also extends to a broader range of tasks and training algorithms. Finally, we demonstrate empirically that our asymptotic law and intrinsic dimension estimation are accurate on a wide range of synthetic datasets, where these quantities are known, as well as on more realistic datasets, where we obtain results consistent with the related literature.

Unsupervised feature selection is commonly formulated as a multiobjective optimisation problem that jointly optimises subset quality and subset size. Yet the behaviour of this formulation depends critically on the choice of evaluation objective, the direction of subset-size regularisation, and the initialisation strategy. We study these factors in a controlled setting using a synthetic dataset with known informative, redundant, and irrelevant feature types. Six formulations are compared by combining three evaluation objectives: accuracy, silhouette score, and PCA reconstruction loss with subset-size minimisation or maximisation. The results show that formulation strongly affects both search dynamics and the quality of the resulting Pareto front. Silhouette-based formulations exhibit a strong bias toward trivial low-cardinality solutions and remain weak proxies for predictive performance. In contrast, the proposed PCA loss objective produces compact subsets with test accuracy comparable to subsets obtained by directly optimising supervised accuracy. Overall, the study shows that objective design is central to effective multiobjective unsupervised feature selection.

High-dimensional language-model embeddings increase storage and search costs, while supervised compressors can overfit when relevance labels are scarce. We present DIVE (Dimensionality reduction with Implicit View Ensembles), a residual compression adapter codesigned with a self-limiting hinge loss, geometry distillation, and head-wise NT-Xent over implicit coordinate views. The hinge stops updating satisfied ranking constraints, while the dense objectives stabilize the compressed representation; only the first head is retained at inference. Under query-disjoint evaluation with two LLM2Vec backbones, five BEIR benchmarks, 128d and 256d outputs, and six baselines, DIVE is the strongest adapter on all five primary benchmarks. It also outperforms PCA and an autoencoder in comparisons against unsupervised compressors.

Distributed principal component analysis (PCA) produces node-level estimates of both a mean vector and a principal subspace. Robustly aggregating these heterogeneous objects requires a relative scale between mean error and subspace error. We study a scale-calibrated median-of-means estimator for this problem using the product geometry of Euclidean space and the Grassmann manifold. A node-level PCA expansion shows that the mean component has the usual linear influence, whereas the subspace component is an eigengap-weighted covariance perturbation. We prove a local reduction showing that the proposed product-manifold median-of-means estimator is asymptotically equivalent to a scaled spatial median of node influence errors. This yields fixed-node non-Gaussian limits, growing-node Gaussian limits with finite-block bias, and an explicit scale-dependent covariance formula. We propose robust block-scale and inference-optimal calibration rules, establish high-probability median-of-means bounds, characterize factorwise bad-node influence, and prove node-bootstrap validity. Simulations and large-scale single-cell RNA-seq data show that scale calibration adapts to eigengap-driven subspace uncertainty and provides a robust distributed PCA summary.

This paper proposes a computationally efficient mechanism for multi-dimensional matching markets where agents report preferences over object features rather than complete utility assessments. We use Singular Value Decomposition (SVD) to identify the principal direction of variation in feature space and match agents to objects along this dimension, reducing a complex multi-dimensional problem to an effectively one-dimensional problem solvable in $O(N \log N)$ time. We show that when data exhibit low effective dimensionality, our mechanism approximately maximizes Nash Social Welfare, satisfies distributional truthfulness, and achieves symmetry. We establish a novel connection between Nash Social Welfare and Geometric Distributionally Robust Optimization, providing robustness guaranties. Numerical experiments demonstrate that our approach achieves 99% optimal welfare while running three orders of magnitude faster than direct optimization. The framework applies naturally to school choice, labor markets, and course allocation, where feature-based elicitation reduces the cognitive burden on agents.

We study the contradiction graphs associated with binary concept classes. For a class $H \subseteq \{0,1\}^X$, the order-$m$ contradiction graph $G_m(H)$ has as vertices the $H$-realizable labeled sequences of length $m$, with two vertices adjacent when the two sequences assign opposite labels to some common domain point. Our main result is that the single graph $G_m(H)$ determines the threshold predicate $\mathrm{VCdim}(H)\ge m$. Consequently, the full sequence $(G_m(H))_{m \ge 1}$ determines the exact VC dimension and, in particular, detects finite versus infinite VC dimension, answering a question posed by Alon et al. (2024).

High-dimensional biological data often exhibit a severe mismatch between feature dimensionality and sample size, making reliable classification difficult in extremely small-data regimes. In these settings, kernel methods can lose discriminative power when latent compression fails to preserve class-separating structure. We study this problem in fine-grained plant phenomics and propose a hybrid workflow that compresses 1280-dimensional deep image embeddings into a 64-dimensional PCA space and then restructures them into an 11-dimensional supervised latent space using Linear Discriminant Analysis (LDA), followed by GPU-accelerated Quantum Kernel Alignment (QKA) on NVIDIA L40S hardware. Empirically, supervised latent restructuring substantially improves the geometric separability of the compressed representation, increasing the Silhouette coefficient from 0.003 in the raw embedding space and -0.006 in PCA-64 to 0.197 in the supervised LDA-11 space. However, downstream classical evaluation reveals a clear compression trade-off: Linear SVM and XGBoost improve in the restructured latent space, whereas RBF-SVM and Random Forest degrade under the same 11-dimensional bottleneck. Under a constrained optimization budget, QKA in this regime remains challenging, indicating that latent geometry alone is not sufficient for strong trainable quantum performance. These findings position representation geometry as a central design variable in small-data quantum learning and expose the practical difficulty of recovering nonlinear discriminative structure from aggressively compressed biological representations.

Learning to generalise from limited data is a fundamental challenge for both artificial and biological systems. A common strategy is to extract reusable structure from abundant unlabelled data, enabling efficient adaptation to new tasks from limited labelled data. This two-stage paradigm is now standard in modern training pipelines, where pretraining is followed by fine-tuning or linear probing. We provide an analytical model of this process: structure extraction is formalized as principal component analysis on unlabelled data, and downstream learning as linear regression on a separate labelled dataset. In the high-dimensional regime, we derive exact expressions for training and generalisation error showcasing their dependence on representation dimensionality, unlabelled and labelled sample sizes, and task alignment. Our results show that pretrained representations strongly influence downstream generalisation, and we characterize the optimal representation size as a function of task parameters: with abundant pretraining data but scarce downstream data, maximally compressed representations are optimal, whereas with limited pretraining data, higher-dimensional representations generalise better. Furthermore, we establish an exact trade-off between pretraining and supervision, quantifying how much unlabelled data is required to replace a single labelled sample. Beyond our idealised model, we observe similar phenomenology in autoencoders and pretrained LLMs. Altogether, we highlight that optimising representation size is critical, giving conditions for when compression during pretraining improves generalisation.

In this paper, we propose a robust subspace-constrained quadratic model (SCQM) for learning low-dimensional structure from high-dimensional data. Building upon the subspace-constrained quadratic matrix factorization (SQMF) framework, the proposed model accommodates a broad class of noise distributions, including generalized Gaussian and radial Laplace models. This generalization enables reliable performance under both heavy-tailed and light-tailed noise, thereby substantially enhancing robustness across diverse data regimes. To efficiently address the resulting nonconvex optimization problem, we develop a gradient-based algorithm equipped with a backtracking line-search strategy that ensures stable and efficient convergence. In addition, we present a sensitivity analysis of the $\ell_p^p$ and $\ell_2$ loss functions, elucidating their distinct behaviors under varying noise characteristics. Extensive numerical experiments corroborate the theoretical analysis and demonstrate that the proposed approach consistently outperforms existing methods in terms of robustness and reconstruction accuracy.

We study the problem of reconstructing an unknown point in $\mathbb{R}^d$ from approximate linear queries. This setting arises naturally in applications ranging from low-dimensional remote sensing and signal recovery to high-dimensional data analysis and privacy-sensitive inference. Our main goal is to characterize the optimal reconstruction error as a function of the number of queries $T$, the ambient dimension $d$, and the noise parameter $δ$. We first analyze the limit $T \to \infty$ and show that the optimal reconstruction error converges to the explicit value $\sqrt{2d/(d+1)} δ$, which plays a role analogous to the Bayes optimal error in supervised learning. When the dimension is fixed, we show that the excess error above this limit decays doubly exponentially fast as $T \to \infty$, a rate that is significantly faster than those typically encountered in learning curves. When the dimension grows, we show that a number of queries on the order of $\exp(d)$ is necessary and sufficient to achieve vanishing excess error. Finally, we introduce and analyze an improper variant of the reconstruction problem. From a technical perspective, our main contribution is a generalization of Jung's theorem (1901). The classical theorem bounds the maximum possible radius of a set of diameter 1 and characterizes extremal bodies. Our generalization provides a robust variant that characterizes near-extremal bodies and is proved via geometric and dynamical arguments exploiting symmetry and Lie group actions.