Principal Component Analysis

The analysis of neural representation has become an integral part of research aiming to better understand the inner workings of neural networks. While there are many different approaches to investigate neural representations, an important line of research has focused on doing so through the lens of intrinsic dimensions (IDs). Although this perspective has provided valuable insights and stimulated substantial follow-up research, important limitations of this approach have remained largely unaddressed. In this paper, we highlight a crucial discrepancy between theory and practice of IDs in neural representations, theoretically and empirically showing that common ID estimators are, in fact, not tracking the true underlying ID of the representation. We contrast this negative result with an investigation of the underlying factors that may drive commonly reported ID-related results on neural representation in the literature. Building on these insights, we offer a new perspective on ID estimation in neural representations.

Anomaly detection in tabular data is challenging due to high dimensionality, complex feature dependencies, and heterogeneous noise. Many existing methods rely on proximity-based cues and may miss anomalies caused by violations of complex feature dependencies. Dependency-based anomaly detection provides a principled alternative by identifying anomalies as violations of dependencies among features. However, existing methods often struggle to model such dependencies robustly and to scale to high-dimensional data with complex dependency structures. To address these challenges, we propose uLEAD-TabPFN, a dependency-based anomaly detection framework built on Prior-Data Fitted Networks (PFNs). uLEAD-TabPFN identifies anomalies as violations of conditional dependencies in a learned latent space, leveraging frozen PFNs for dependency estimation. Combined with uncertainty-aware scoring, the proposed framework enables robust and scalable anomaly detection. Experiments on 57 tabular datasets from ADBench show that uLEAD-TabPFN achieves particularly strong performance in medium- and high-dimensional settings, where it attains the top average rank. On high-dimensional datasets, uLEAD-TabPFN improves the average ROC-AUC by nearly 20% over the average baseline and by approximately 2.8% over the best-performing baseline, while maintaining overall superior performance compared to state-of-the-art methods. Further analysis shows that uLEAD-TabPFN provides complementary anomaly detection capability, achieving strong performance on datasets where many existing methods struggle.

Neural surrogates for stiff differential-algebraic equations (DAEs) face two barriers: soft-constraint methods leave algebraic residuals that stiffness amplifies into errors, and hard-constraint methods require trajectory data from stiff integrators. We introduce an extended Newton implicit layer that enforces algebraic constraints exactly and reduces fast dynamics to their quasi-steady-state values in a single differentiable solve. Embedded in a physics-informed DeepONet, the layer recovers all fast and algebraic states exactly from slow-state predictions, removes the per-window stiffness-amplification pathway, and yields a stiffness-scaled Implicit Function Theorem gradient absent from penalty methods. Cascaded implicit layers extend this to multi-component systems with provable convergence. On a grid-forming inverter (stiffness ratio of about 4712), extended Newton attains 1.42% error versus 39.3% (penalty) and 57.0% (standard Newton); augmented Lagrangian and feedback linearization diverged. Two independently trained models compose without retraining (0.72% to 1.16% error, exact constraint satisfaction). Cross-domain validation on the Robertson stiff DAE (stiffness ratio up to $10^5$) confirms generalization. Conformal prediction provides 90% coverage with automatic out-of-distribution detection.

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

Principal Component Analysis (PCA) is a fundamental tool for representation learning, but its global linear formulation fails to capture the structure of data supported on curved manifolds. In contrast, manifold learning methods model nonlinearity but often sacrifice the spectral structure and stability of PCA. We propose \emph{Geodesic Tangent Space Aggregation PCA (GTSA-PCA)}, a geometric extension of PCA that integrates curvature awareness and geodesic consistency within a unified spectral framework. Our approach replaces the global covariance operator with curvature-weighted local covariance operators defined over a $k$-nearest neighbor graph, yielding local tangent subspaces that adapt to the manifold while suppressing high-curvature distortions. We then introduce a geodesic alignment operator that combines intrinsic graph distances with subspace affinities to globally synchronize these local representations. The resulting operator admits a spectral decomposition whose leading components define a geometry-aware embedding. We further incorporate semi-supervised information to guide the alignment, improving discriminative structure with minimal supervision. Experiments on real datasets show consistent improvements over PCA, Kernel PCA, Supervised PCA and strong graph-based baselines such as UMAP, particularly in small sample size and high-curvature regimes. Our results position GTSA-PCA as a principled bridge between statistical and geometric approaches to dimensionality reduction.

Sparsity or complexity? In modern high-dimensional asset pricing, these are often viewed as competing principles: recent empirical evidence favors richer models, while economic intuition has long favored parsimony. We reconcile this tension by distinguishing capacity sparsity-restrictions on effective model capacity-from factor sparsity-the parsimonious structure of priced risks. Revisiting the benchmark empirical design of Didisheim et al. (2025), we combine nonlinear feature expansions with basis pursuit, using column generation and GPU acceleration to scale estimation to 432 million candidate factors. Reaching this scale reveals a reversal in out-of-sample performance: sparse portfolios trail dense ridgeless benchmarks at lower complexity but achieve a higher Sharpe ratio and lower pricing error at the largest candidate set. Capacity expansion and factor sparsity are therefore complements: enlarging the candidate space allows a parsimonious pricing kernel to outperform its dense counterpart.

The present study aims to investigate a cluster cleaning algorithm that is both computationally simple and capable of solving the PU classification when the SCAR condition is unsatisfied. A secondary objective of this study is to determine the robustness of the LassoJoint method to perturbations of the SCAR condition. In the first step of our algorithm, we obtain cleaning labels from 2-means clustering. Subsequently, we perform logistic regression on the cleaned data, assigning positive labels from the cleaning algorithm with additional true positive observations. The remaining observations are assigned the negative label. The proposed algorithm is evaluated by comparing 11 real data sets from machine learning repositories and a synthetic set. The findings obtained from this study demonstrate the efficacy of the clustering algorithm in scenarios where the SCAR condition is violated and further underscore the moderate robustness of the LassoJoint algorithm in this context.

Supervised No Free Lunch Theorems (NFLTs) are well studied, yet unsupervised NFLTs remain underexplored. For elliptical distributions, we prove that there exist two equally optimal, scientifically meaningful bump-hunting strategies that are exact opposites, with no universal winner. Specifically, peeling $k$ orthogonal dimensions from $\mathbb{R}^d$ ($d \ge k$), retaining an inter-quantile region of probability $1-α$ per peeled dimension, maximizes total variance and Frobenius norm when the $k$ smallest principal components (called pettiest components) are selected, and minimizes them when the selected dimensions are the $k$ leading principal components. These optima inspire PRIM-based bump-hunting algorithms either by minimizing variance or by minimizing volume, thereby motivating an NFLT. We test our results on the Fashion-MNIST database, showing that peeling the largest principal components captures multiplicity, while peeling the smallest principal components isolates popular styles.

Exploratory Landscape Analysis (ELA) provides numerical features for characterizing black-box optimization problems. In high-dimensional settings, however, ELA suffers from sparsity effects, high estimator variance, and the prohibitive cost of computing several feature classes. Dimensionality reduction has therefore been proposed as a way to make ELA applicable in such settings, but it remains unclear whether features computed in reduced spaces still reflect intrinsic properties of the original landscape. In this work, we investigate the robustness of ELA features under dimensionality reduction via Random Gaussian Embeddings (RGEs). Starting from the same sampled points and objective values, we compute ELA features in projected spaces and compare them to those obtained in the original search space across multiple sample budgets and embedding dimensions. Our results show that linear random projections often alter the geometric and topological structure relevant to ELA, yielding feature values that are no longer representative of the original problem. While a small subset of features remains comparatively stable, most are highly sensitive to the embedding. Moreover, robustness under projection does not necessarily imply informativeness, as apparently robust features may still reflect projection-induced artifacts rather than intrinsic landscape characteristics.

Dimensionality reduction (DR) involves two longstanding trade-offs. First, preserving local neighborhoods can come at the cost of global structure. Neighbor embedding methods such as t-SNE and UMAP prioritize local similarity preservation but do not explicitly constrain global organization, whereas standard spectral methods such as Laplacian Eigenmaps capture smooth, coarse-scale graph structure but offer limited flexibility to depict finer local structure. Second, the flexibility of nonlinear DR methods often comes at the cost of analytical transparency. Many methods do not explicitly reveal how high-dimensional structure produces patterns in the embedding. We introduce SDMP (Spectral Decomposition for Multiscale Projection), a nonlinear DR framework built on an explicit spectral decomposition. In this formulation, each embedding dimension is expressed as a weighted combination of Laplacian eigenvectors derived from a neighborhood graph, with the weights learned via a UMAP-style cross-entropy objective. By progressively expanding the spectral subspace to capture increasingly fine graph structure, SDMP produces a sequence of embeddings, making the evolving balance between global organization and local detail explicit, controllable, and inspectable. The explicit decomposition also reveals which spectral scales shape the overall embedding and how individual eigenvectors influence point positions. Quantitative evaluations on synthetic, image, and single-cell data show competitive local and global structure preservation, while case studies illustrate how the decomposition supports interpretation of clusters and developmental trajectories across spectral scales.

The L infinity star discrepancy is a measure for how uniformly a point set is distributed in a given space. Point sets of low star discrepancy are used as designs of experiments, as initial designs for Bayesian optimization algorithms, for quasi-Monte Carlo integration methods, and many other applications. Recent work has shown that classical constructions such as Sobol', Halton, or Hammersley sequences can be outperformed by large margins when considering point sets of fixed sizes rather than their convergence behavior. These results, highly relevant to the aforementioned applications, raise the question of how much existing constructions can be improved through size-specific optimization. In this work, we study this question for the so-called Kronecker construction. Focusing on the 3-dimensional setting, we show that optimizing the two configurable parameters of its construction yields point sets outperforming the state-of-the-art value for sets of at least 500 points. Using the algorithm configuration technique irace, we then derive parameters that yield new state-of-the-art discrepancy values for whole ranges of set sizes.

Unsupervised learning of high-dimensional data is challenging due to irrelevant or noisy features obscuring underlying structures. It's common that only a few features, called the influential features, meaningfully define the clusters. Recovering these influential features is helpful in data interpretation and clustering. We propose i-IF-Learn, an iterative unsupervised framework that jointly performs feature selection and clustering. Our core innovation is an adaptive feature selection statistic that effectively combines pseudo-label supervision with unsupervised signals, dynamically adjusting based on intermediate label reliability to mitigate error propagation common in iterative frameworks. Leveraging low-dimensional embeddings (PCA or Laplacian eigenmaps) followed by $k$-means, i-IF-Learn simultaneously outputs influential feature subset and clustering labels. Numerical experiments on gene microarray and single-cell RNA-seq datasets show that i-IF-Learn significantly surpasses classical and deep clustering baselines. Furthermore, using our selected influential features as preprocessing substantially enhances downstream deep models such as DeepCluster, UMAP, and VAE, highlighting the importance and effectiveness of targeted feature selection. Code is available at: [https://github.com/mc25800852/i_if_learn].

We study the theoretical behavior of denoising score matching--the learning task associated to diffusion models--when the data distribution is supported on a low-dimensional manifold and the score is parameterized using a random feature neural network. We derive asymptotically exact expressions for the test, train, and score errors in the high-dimensional limit. Our analysis reveals that, for linear manifolds the sample complexity required to learn the score function scales linearly with the intrinsic dimension of the manifold, rather than with the ambient dimension. Perhaps surprisingly, the benefits of low-dimensional structure starts to diminish once we have a non-linear manifold. These results indicate that diffusion models can benefit from structured data; however, the dependence on the specific type of structure is subtle and intricate.

Dataset distillation, a training-aware data compression technique, has recently attracted increasing attention as an effective tool for mitigating costs of optimization and data storage. However, progress remains largely empirical. Mechanisms underlying the extraction of task-relevant information from the training process and the efficient encoding of such information into synthetic data points remain elusive. In this paper, we theoretically analyze practical algorithms of dataset distillation applied to the gradient-based training of two-layer neural networks with width $L$. By focusing on a non-linear task structure called multi-index model, we prove that the low-dimensional structure of the problem is efficiently encoded into the resulting distilled data. This dataset reproduces a model with high generalization ability for a required memory complexity of \tildeΘ$$(r^2d+L), where $d$ and $r$ are the input and intrinsic dimensions of the task. To the best of our knowledge, this is one of the first theoretical works that include a specific task structure, leverage its intrinsic dimensionality to quantify the compression rate and study dataset distillation implemented solely via gradient-based algorithms.

Constructing reduced-order models (ROMs) capable of efficiently predicting the evolution of parameter-dependent high-dimensional dynamical systems is crucial in many applications in engineering and applied sciences. A popular class of projection-based ROMs projects the high-dimensional full-order model (FOM) dynamics onto a low-dimensional manifold. These projection-based ROMs approaches often rely on classical model reduction techniques such as proper orthogonal decomposition (POD) or, more recently, on neural network architectures such as autoencoders (AEs). In the case that the ROM is constructed by the POD, one has approximation guaranteed based based on the singular values of the problem at hand. However, POD-based techniques can suffer from slow decay of the singular values in transport- and advection-dominated problems. In contrast to that, AEs allow for better reduction capabilities than the POD, often with the first few modes, but at the price of theoretical considerations. In addition, it is often observed, that AEs exhibits a plateau of the projection error with the increment of the dimension of the trial manifold. In this work, we propose an invertible AE architecture, named inv-AE, that computationally improves upon the stagnation of the reconstruction error typical of traditional AE architectures. Inv-AE is composed of several invertible neural network layers that allows for gradually recovering more information about the FOM solutions the more we increase the dimension of the reduced manifold. Through the application of inv-AE to a 1-dimensional Burgers' equation, a 2-dimensional fluid flow around an obstacle with variable geometry, and a 3-dimensional Korteweg-de Vries, we show that (i) inv-AE mitigates the issue of the characteristic plateau of AEs and (ii) inv-AE can be combined with popular autoencoder-based ROM approaches, e.g., DL-ROM, to improve their accuracy.

Spatial Transcriptomics (ST) profiles thousands of gene expression values at discrete spots with precise coordinates on tissue sections, preserving spatial context essential for clinical and pathological studies. With rising sequencing throughput and advancing platforms, the expanding data volumes motivate large-scale ST pretraining. However, the fundamental unit for pretraining, i.e., what constitutes a single training sample, remains ill-posed. Existing choices fall into two camps: (1) treating each spot as an independent sample, which discards spatial dependencies and collapses ST into single-cell transcriptomics; and (2) treating an entire slide as a single sample, which produces prohibitively large inputs and drastically fewer training examples, undermining effective pretraining. To address this gap, we propose treating spatial transcriptomics as croppable images. Specifically, we define a multi-channel image representation with fixed spatial size by cropping patches from raw slides, thereby preserving spatial context while substantially increasing the number of training samples. Along the channel dimension, we define gene subset selection rules to control input dimensionality and improve pretraining stability. Extensive experiments show that the proposed image-like dataset construction for ST pretraining consistently improves downstream performance, outperforming conventional pretraining schemes. Ablation studies verify that both spatial patching and channel design are necessary, establishing a unified, practical paradigm for organizing ST data and enabling large-scale pretraining.

Many high-dimensional datasets concentrate near a low-dimensional structure embedded in the ambient space. Generative models for such data must control off-support mass while remaining computationally practical. Diffusion models use iterative denoising at inference, whereas standard normalizing flows require invertible, dimension-preserving maps. We propose MAGT (Manifold-Aligned Generative Transport), a direct transport from a low-dimensional base distribution to the data space. Its core objective compares the data and generator-induced scores at a selected Gaussian smoothing level. A posterior identity expresses this score through a latent conditional mean, which is approximated by self-normalized importance sampling over a finite anchor set. After training, generation requires one evaluation of the transport, whose image also carries an intrinsic density with respect to manifold volume. We establish a minimax-optimal Wasserstein convergence rate for an explicitly constructed localized spline-RePU coordinate transport estimator, and treat finite-anchor approximation separately. Experiments on synthetic, image, and tabular benchmarks compare fidelity, support alignment, and sampling cost with diffusion, flow-matching, and adversarial baselines.

Low-Rank Adaptation (LoRA) methods have emerged as crucial techniques for adapting large pre-trained models to downstream tasks under computational and memory constraints. However, they face a fundamental challenge in balancing task-specific performance gains against catastrophic forgetting of pre-trained knowledge, where existing methods provide inconsistent recommendations. This paper presents a comprehensive analysis of the performance-forgetting trade-offs inherent in low-rank adaptation using principal components of weight matrices as initialization. Our investigation reveals that fine-tuning intermediate components leads to better balance and robustness to high learning rates than first (PiSSA) and last (MiLoRA) components in existing work. Building on these findings, we provide practical guidelines for initialization of LoRA methods to balance the performance-forgetting trade-off. In a thorough empirical study on a variety of computer vision and NLP tasks we confirm that these guidelines achieve high accuracy and reduced forgetting.

A common approach to perform PCA on probability measures is to embed them into a Hilbert space where standard functional PCA techniques apply. While convergence rates for estimating the embedding of a single measure from $m$ samples are well understood, the literature has not addressed the setting involving multiple measures. In this paper, we study PCA in a double asymptotic regime where $n$ probability measures are observed, each through $m$ samples. We derive convergence rates of the form $n^{-1/2} + m^{-α}$ for the empirical covariance operator and the PCA excess risk, where $α>0$ depends on the chosen embedding. This characterizes the relationship between the number $n$ of measures and the number $m$ of samples per measure, revealing a sparse (small $m$) to dense (large $m$) transition in the convergence behavior. Moreover, we prove that the dense-regime rate is minimax optimal for the empirical covariance error. Our numerical experiments validate these theoretical rates and demonstrate that appropriate subsampling preserves PCA accuracy while reducing computational cost.

Multivariate data often exhibit complex dependencies that violate the assumption of isotropic residual noise. For such cases, we introduce Graph Regularized PCA (GR-PCA). It is a graph-based regularization of PCA that incorporates the dependency structure of the data features by learning a sparse precision graph and biasing loadings toward the low-frequency Fourier modes of the corresponding graph Laplacian. Consequently, high-frequency signals are suppressed, while graph-coherent low-frequency ones are preserved, yielding interpretable principal components aligned with conditional relationships. We evaluate GR-PCA on synthetic data spanning diverse graph topologies, signal-to-noise ratios, and sparsity levels. Compared to mainstream alternatives, it concentrates variance on the intended support, produces loadings with lower graph-Laplacian energy, and remains competitive in out-of-sample reconstruction. When high-frequency signals are present, the graph Laplacian penalty prevents overfitting, reducing the reconstruction accuracy but improving structural fidelity. The advantage over PCA is most pronounced when high-frequency signals are graph-correlated, whereas PCA remains competitive when such signals are nearly rotationally invariant. The procedure is simple to implement, modular with respect to the precision estimator, and scalable, providing a practical route to structure-aware dimensionality reduction that improves structural fidelity without sacrificing predictive performance.

PCA can be used for rotation invariant features, describing a shape with its $p_{ab}=E[(x_i-E[x_a])(x_b-E[x_b])]$ covariance matrix approximating shape by ellipsoid, allowing for rotation invariants like its traces of powers. However, real shapes are usually much more complicated, hence there is proposed its extension to e.g. $p_{abc}=E[(x_a-E[x_a])(x_b-E[x_b])(x_c-E[x_c])]$ order-3 or higher tensors describing central moments, or polynomial times Gaussian allowing decodable shape descriptors of arbitrarily high accuracy, and their analogous rotation invariants. Its practical applications could be rotation-invariant features to include shape modulo rotation e.g. for molecular shape descriptors, or for up to rotation object recognition in 2D images/3D scans maybe also for 3D scene understanding, or shape similarity metric allowing inexpensive comparison of objects modulo rotation avoiding costly optimization over rotations.

The curse of dimensionality remains a persistent challenge in modern optimization problems. Expanding the search space into higher dimensions exponentiates the difficulty of finding optimal solutions, rendering traditional algorithms inefficient. An efficient sampling strategy is presented to accelerate high-dimensional optimization as an alternative to uniform quasi-Monte Carlo (QMC) methods. This method, referred to as Hyperellipsoid Density Sampling (HDS), generates sequences by defining multiple hyperellipsoids throughout the search space. HDS utilizes three types of unsupervised learning algorithms to bypass high-dimensional geometric calculations, producing a non-uniform sample sequence that exploits statistically promising regions of the parameter space. The ability to influence its distribution towards regions of interest makes HDS versatile for applications beyond global optimization, where models benefit from samples focused in specific regions. HDS was evaluated against Sobol, a highly uniform QMC sampling method, using differential evolution (DE) on the challenging set of 29 CEC2017 benchmark test functions. The results show statistically significant improvements in final solution geometric mean error (p<0.05), with average performance gains ranging from 37% in 10D to 11% in 100D. This paper demonstrates the efficacy of HDS as a robust alternative to uniform QMC sampling in high-dimensional optimization.

Estimating the tangent spaces of a data manifold is a fundamental problem in geometric data analysis. The standard approach, Local Principal Component Analysis (LPCA), struggles in high-noise setting due to a critical trade-off in choosing the neighborhood size. Selecting an optimal size requires prior knowledge of the geometric and noise characteristics of the data that are often unavailable. In this paper, we propose a spectral method, Laplacian Eigenvector Gradient Orthogonalization (LEGO), that utilizes the global structure of the data to guide local tangent space estimation. Instead of relying solely on local neighborhoods, LEGO estimates the tangent space at each data point by orthogonalizing the gradients of low-frequency eigenvectors of the graph Laplacian. We provide two theoretical justifications of our method. First, a differential geometric analysis on the tubular neighborhood of a manifold shows that gradients of the low-frequency Neumann eigenfunctions of the tube align closely with the manifold's tangent bundle, while an eigenfunction with high gradient in directions orthogonal to the manifold lie deeper in the spectrum. Second, a random matrix theoretic analysis also demonstrates that low-frequency eigenvectors are robust to sub-Gaussian noise. These results allow us to derive the asymptotic scaling and stability of the estimated eigenvector gradients. Numerical experiments demonstrate that LEGO yields tangent space estimates that are significantly more robust to noise than those from LPCA, resulting in marked improvements in downstream tasks such as manifold learning, boundary detection, and local intrinsic dimension estimation.

Approximate Nearest-Neighbor Search (ANNS) pipelines for high-dimensional neural embeddings spend the bulk of their query time in candidate verification, making it the primary bottleneck in the search process. In this paper, we present PANORAMA, a state-of-the-art refinement technique that accelerates verification by exploiting the inherent spectral decay of these embeddings. Using PCA to compact signal energy, PANORAMA evaluates candidate distances incrementally, computing at each step a strict lower bound on the full-vector distance and dynamically pruning candidates the moment this bound exceeds the running k-th nearest neighbor distance. While PCA's concentration of variance facilitates pruning, it breaks the uniform-variance assumption required by Product Quantization (PQ); we resolve this with a variance-shaping step that redistributes energy across subvectors, rendering accretive refinement compatible with quantized indexes. Optimized for modern memory hierarchies via vectorized bulk-pruning and cache-conscious data layouts, PANORAMA has been upstreamed into the FAISS library across major index families (IVFPQ/Flat, HNSW, and Refine). PANORAMA achieves higher QPS at any target recall with a cost that provably scales inversely with dataset spectral decay, delivering end-to-end speedups of up to 28.9x and outperforming probabilistic methods across all recall bands.

Conventional dimensionality reduction methods mainly optimize variance or correlation, leaving statistical dependence, data diversity, contrast, and interpretability under addressed. We propose three new independence criteria for designing supervised and unsupervised dimensionality reduction (DR) methods, aiming to improve feature extraction and representation quality. Our framework combines linear and nonlinear formulations and is evaluated using contrast, classification accuracy, and interpretability measures. The interpretability of eigenfaces helps to effectively summarize dominant class-specific structures and trends within representative images. Evaluated on MNIST and a Gender face dataset for classification and reconstruction, our methods achieve significant improvements in contrast (up to $+$20.1%), accuracy (up to $+$17.4%), and interpretability (up to $+$120.0%) over Principal Component Analysis (PCA), t-distributed Stochastic Neighbor Embedding (t-SNE), Linear Discriminant Analysis (LDA), and Variational Autoencoder (VAE) baselines, while also improving VAE reconstruction performance by 9.5%. These results suggest a promising direction for interpretable representation learning based on statistical dependence and independence criteria.

This paper aims to understand the training solution, which is obtained by the back-propagation algorithm, of two-layer neural networks whose hidden layer is composed of the units with smooth activation functions, including the usual sigmoid type most commonly used before the advent of ReLUs. The mechanism contains four main principles: construction of Taylor series expansions, strict partial order of knots, smooth-spline implementation and smooth-continuity restriction. The universal approximation for arbitrary input dimensionality is proved and the explanation of training solutions is given. Through the principles proposed, the mystery of ``black box'' of the solution space is largely revealed. The new proofs employed also enrich approximation theory.

Modern Machine Learning (ML) and Deep Neural Networks (DNNs) often operate on high-dimensional data and rely on overparameterized models, where classical low-dimensional intuitions break down. In particular, the proportional regime where the data dimension, sample size, and number of model parameters are all large and comparable, gives rise to novel and sometimes counterintuitive behaviors. This paper extends traditional Random Matrix Theory (RMT) beyond eigenvalue-based analysis of linear models to address the challenges posed by nonlinear ML models such as DNNs in this regime. We introduce the concept of High-dimensional Equivalent, which unifies and generalizes both Deterministic Equivalent and Linear Equivalent, to systematically address three technical challenges: high dimensionality, nonlinearity, and the need to analyze generic eigenspectral functionals. Leveraging this framework, we provide precise characterizations of the training and generalization performance of linear models, nonlinear shallow networks, and deep networks. Our results capture rich phenomena, including scaling laws, double descent, and nonlinear learning dynamics, offering a unified perspective on the theoretical understanding of deep learning in high dimensions.

Out-of-Distribution (OoD) detection is vital for the reliability of deep neural networks, the key of which lies in effectively characterizing the disparities between OoD and In-Distribution (InD) data. In this work, such disparities are exploited through a fresh perspective of non-linear feature subspace. That is, a discriminative non-linear subspace is learned from InD features to capture representative patterns of InD, while informative patterns of OoD features cannot be well captured in such a subspace due to their different distribution. Grounded on this perspective, we exploit the deviations of InD and OoD features in such a non-linear subspace for effective OoD detection. To be specific, we leverage the framework of Kernel Principal Component Analysis (KPCA) to attain the discriminative non-linear subspace and deploy the reconstruction error on such subspace to distinguish InD and OoD data. Two challenges emerge: (i) the learning of an effective non-linear subspace, i.e., the selection of kernel function in KPCA, and (ii) the computation of the kernel matrix with large-scale InD data. For the former, we reveal two vital non-linear patterns that closely relate to the InD-OoD disparity, leading to the establishment of a Cosine-Gaussian kernel for constructing the subspace. For the latter, we introduce two techniques to approximate the Cosine-Gaussian kernel with significantly cheap computations. In particular, our approximation is further tailored by incorporating the InD data confidence, which is demonstrated to promote the learning of discriminative subspaces for OoD data. Our study presents new insights into the non-linear feature subspace for OoD detection and contributes practical explorations on the associated kernel design and efficient computations, yielding a KPCA detection method with distinctively improved efficacy and efficiency.

The problem of using proximity (similarity or dissimilarity) data for the purpose of "adding a point to a vector diagram" was first studied by J.C. Gower in 1968. Since then, a number of methods -- mostly kernel methods -- have been proposed for solving what has come to be called the problem of out-of-sample embedding. We survey the various kernel methods that we have encountered and show that each can be derived from one or the other of two competing strategies: projection or restricted reconstruction. Projection can be analogized to a well-known formula for adding a point to a principal component analysis. Restricted reconstruction poses a different challenge: how to best approximate redoing the entire multivariate analysis while holding fixed the vector diagram that was previously obtained. This strategy results in a nonlinear optimization problem that can be simplified to a unidimensional search. Various circumstances may warrant either projection or restricted reconstruction.

Diffusion models are state-of-the-art tools for various generative tasks. Yet training these models involves estimating high-dimensional score functions, a task that in principle suffers from the curse of dimensionality. It is therefore important to understand how low-dimensional structure in the target distribution can be exploited in these models. Here we consider locality structure, which describes certain sparse conditional dependencies among the target random variables. Given some locality structure, the score function is effectively low-dimensional, so that it can be estimated by a localized neural network with significantly reduced sample complexity. This observation motivates the localized diffusion model, where a localized score matching loss is used to train the score function within a localized hypothesis space. We prove that such localization enables diffusion models to circumvent the curse of dimensionality with dimension-independent error bounds, at the price of additional localization error. Under realistic sample size scaling, we then show both theoretically and numerically that a moderate localization radius can balance the statistical and localization errors, yielding better overall performance. Locality structure also facilitates parallel training, making localized diffusion models potentially more efficient for large-scale applications.

Supervised dimensionality reduction maps labeled data into a low-dimensional feature space while preserving class separation. A common strategy is to learn features that maximize a measure of statistical dissimilarity between the class-conditional probability distributions. Information geometry, which is rooted in Riemannian geometry, provides an alternative framework for measuring class dissimilarity. It treats probability distributions as points in a statistical manifold and uses the Fisher information metric to define a geodesic distance--the Fisher-Rao distance--between distributions The Fisher-Rao distance is an appealing candidate for measuring class separation because the Fisher information metric is a local measure of discriminability, and because it allows a geometric interpretation. Here, we present Supervised Quadratic Feature Analysis (SQFA), a supervised dimensionality reduction method which learns linear features that maximize Fisher-Rao distances between class-conditional distributions, under Gaussian assumptions. In multiple real world datasets, we find that SQFA features support classification accuracy that is competitive with features that maximize more popular measures of dissimilarity, or that are learned by other state-of-the-art dimensionality reduction methods. Notably, the best classification accuracy is achieved by SQFA-H features, a variant of SQFA that maximizes the Hellinger distance, a rarely used objective for dimensionality reduction. These results demonstrate the potential of information geometry as a tool for supervised dimensionality reduction. We provide a Python implementation of SQFA at https://github.com/dherrera1911/sqfa.

This paper investigates how diffusion generative models leverage (unknown) low-dimensional structure to accelerate sampling. Focusing on two mainstream samplers -- the denoising diffusion implicit model (DDIM) and the denoising diffusion probabilistic model (DDPM), we prove that their iteration complexities under exact score functions are at most the order of $k/\varepsilon$ (up to log factor), where $\varepsilon$ is the precision in total variation distance and $k$ is some intrinsic dimension of the target distribution. We further extend these convergence guarantees to the setting in which the score functions are learned from data rather than known exactly, showing that the convergence performance degrades gracefully under suitable score estimation assumptions. We then show that these assumptions are attainable via kernel-based score estimators with finite-sample guarantees that also adapt to the low-dimensional structure. Our results apply to a broad family of target distributions without requiring smoothness or log-concavity. Our findings provide the first rigorous evidence for the adaptivity of the DDIM-type samplers to unknown low-dimensional structure, and improve over the state-of-the-art DDPM theory regarding total variation convergence.

Deep learning models exhibit fairness concerns when predictions are inadvertently influenced by sensitive attributes. However, existing attempts to make Path-Specific Counterfactual Fairness optimizable rely on estimating marginal potential outcome probabilities-an approach that fundamentally requires high-dimensional conditional density estimation and breaks down in modalities such as medical images, where the curse of dimensionality renders reliable estimation infeasible. To address this limitation, we reduce the problem of enforcing Path-Specific Counterfactual Fairness to a causal conditional independence constraint and prove that satisfying this constraint is sufficient to eliminate the unfair causal effect. This reduction replaces intractable counterfactual estimation with a discriminative optimization objective that remains scalable in high-dimensional settings.

Despite their empirical success across a wide range of generative tasks, the fundamental principles underlying the ability of diffusion models to learn data distributions are poorly understood. In this work, we develop a new mathematical framework that explains how diffusion models can effectively learn low-dimensional distributions from a finite number of training samples without suffering from the curse of dimensionality. Specifically, motivated by the intrinsic low-dimensional structure of image data, we theoretically analyze a setting in which the data distribution is modeled as a mixture of low-rank Gaussians. Under suitable network parameterization, we show that optimizing the training objective of diffusion models is equivalent to solving the canonical subspace clustering problem over the training samples, where each subspace basis corresponds to the low-rank covariance of a Gaussian component. This equivalence allows us to show that the sample complexity for learning the underlying distribution scales linearly with the intrinsic dimension of the data, rather than exponentially with the ambient dimension. Our theoretical findings are further supported by empirical evidence that demonstrates phase transition phenomena in generalization on both synthetic and real-world image datasets. Moreover, we establish a correspondence between the learned subspace bases and semantic attributes of image data, providing a principled foundation for controllable image generation.

Brownian motion is a compact mathematical language for continuous-time uncertainty in biostatistics. This tutorial develops the process from construction and path properties to tools that recur in applied biomedical work: the Markov and strong Markov properties, the Karhunen-Loeve expansion, functional principal component analysis (Functional PCA), reflection principles, local time, stochastic differential equations (SDEs), Brownian bridges, and empirical-process limits. The applications emphasize longitudinal biomarkers, degradation modelling, first-passage endpoints, dynamic frailty, group-sequential monitoring, calibration diagnostics, recurrent-event processes, electronic health records, and wearable streams. A short cross-domain section uses literary and historical archives to make Brownian-bridge thinking concrete without shifting the paper away from biostatistics, and includes a reproducible chapter-level experiment on Frankenstein. The Black-Merton-Scholes model is included as a solved SDE template, not as a finance application in its own right. The aim is to connect rigorous probability with modelling decisions faced by biostatisticians when biological processes evolve between noisy observation times.

K-Means clustering algorithm is one of the most commonly used clustering algorithms because of its simplicity and efficiency. K-Means clustering algorithm based on Euclidean distance only pays attention to the linear distance between Euclidean distance is an efficient and interpretable similarity measurement, but its effectiveness may deteriorate in sample spaces with anisotropic structures, redundant features, or complex feature interactions. In this paper, we propose a novel distance metric called View distance. Inspired by orthographic projection, the proposed metric projects the sample space onto $n(n-1)/2$ two-dimensional planes and defines the final distance as the sum of the Euclidean distances across the projected planes. Theoretical derivations verify that the View distance strictly satisfies the metric axioms and norm constraints. Beyond that, the View distance achieves feature coupling through projection and not only enables constant features to indirectly participate in distance calculation, but also suppresses interference from redundant features while exhibiting anisotropic geometric properties. Furthermore, to address the high computational complexity and poor scalability of full-projection View distance, we propose a two-dimensional projection plane selection strategy based on iterative Maximum Weight Matching, which reduces the computational complexity of distance calculation from $\mathcal{O}(n^2)$ to $\mathcal{O}(k)$. Extensive experiments on 12 diverse datasets demonstrate that View distance and the deterministic selection strategy provide competitive or superior performance compared with Euclidean distance and other $L_{p}$ metrics while maintaining strong interpretability and computational efficiency. The View distance provides a new perspective and option for similarity measurements.

Univariate and multivariate normal probability distributions are widely used when modeling decisions under uncertainty. Computing the performance of such models requires integrating these distributions over specific domains, which can vary widely across models. Besides some special cases, there exist no general analytical expressions, standard numerical methods or software for these integrals. Here we present mathematical results and open-source software that provide (i) the probability in any domain of a normal in any dimensions with any parameters, (ii) the probability density, cumulative distribution, and inverse cumulative distribution of any function of a normal vector, (iii) the classification errors among any number of normal distributions, the Bayes-optimal discriminability index and relation to the operating characteristic, (iv) ways to scale the discriminability of two distributions, (v) dimension reduction and visualizations for such problems, and (vi) tests for how reliably these methods may be used on given data. We demonstrate these tools with vision research applications of detecting occluding objects in natural scenes, and detecting camouflage.

Bayesian optimisation (BO) enables sample-efficient global optimisation of expensive black-box functions but remains challenging in high dimensions. We investigate nonlinear dimensionality reduction to a sequence of low-dimensional latent-space BO (LSBO) problems. Early LSBO used linear random and supervised embeddings; building on Grosnit et al., we employ variational autoencoders (VAEs), deep metric loss for structured latent manifolds, and retraining to adapt the encoder-decoder pair to newly sampled regions. We couple LSBO with sequential domain reduction (SDR) directly in latent space (SDR-LSBO), narrowing search domains as evidence accumulates. Implemented in GPU-accelerated BoTorch with Mat'ern-5/2 Gaussian-process surrogates, our methods improve benchmark optimisation quality, and retraining can enhance BO performance. Comparisons with adaptive supervised linear random embeddings demonstrate the effectiveness of VAE-based BO for nonlinear low-dimensional structures. We analyse BO-VAE with a fixed pretrained representation, decomposing ambient-space simple regret into latent BO error and a fixed VAE-induced representation gap. Under a PAC-Bayes-certified reconstruction condition and standard fixed-prior assumptions for expected improvement with a Mat'ern-5/2 kernel, latent BO error vanishes as the evaluation budget increases, whereas the representation gap remains fixed and may impose a non-vanishing error floor. Visualisations empirically assess accessibility of the ambient optimum through the learned decoder. To our knowledge, this is the first study combining SDR with VAE-based LSBO. Our analysis clarifies metric shaping and retraining choices critical for scalable latent-space BO. For reproducibility, source code is available at https://github.com/L-Lok/Nonlinear-Dimensionality-Reduction-Techniques-for-Bayesian-Optimization.git.

Accurate reconstruction of long-duration neural recordings is challenging because local field potentials (LFPs) are high-resolution, multichannel, transient, and variable across subjects. We present PCA-DMD, a scalable operator-theoretic framework that segments LFP recordings into overlapping windows, projects them into a compact PCA space, learns linear Koopman evolution in the latent space, and reconstructs continuous signals through inverse projection and overlap-add aggregation. On 200,000-sample hippocampal recordings, PCA-DMD outperformed Classical DMD, SpDMD, MrDMD, and HODMD, achieving KLD=0.0761 and HD=0.0847. In all-pair cross-subject zero-shot generalization at 300,000 samples, correlations were 0.9504-0.9800, with HD=0.0010-0.0072 and KLD=0.0005-0.0022, without target-subject fine-tuning. The prediction showed close one-step agreement on temporally held-out LFP segments across the unseen interval and multiple channels. Scalability analysis from 400,000 to 900,000 samples showed stable zero-shot reconstruction, with mean correlation remaining about 0.965-0.968 while computational cost increased predictably. External validation on an independent 93-channel Allen Neuropixels recording yielded mean and median channel-wise correlations of 0.7427 and 0.7990, respectively. Koopman spectral and mode analyses revealed dominant eigenvalues concentrated near the unit circle. PCA-DMD therefore provides an interpretable, generalizable, and computationally scalable framework for reconstructing high-dimensional neural dynamics.