Dimensionality Reduction

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.

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.

We introduce scale-selective Proper Orthogonal Decomposition (POD) for transformer attention fields, inspired by the use of POD for extracting energetically dominant modes from turbulent flow ensembles. The Morlet continuous wavelet transform identifies dominant temporal scales in the attention lag structure across a document ensemble; POD then extracts the energetically dominant modes at each scale from the ensemble of attention fields. The resulting modes reveal layer-dependent scale organisation, with early layers emphasising fine scales and later layers shifting toward coarser scales. We define a spectral concentration index from the POD eigenvalue decay rate and show empirically that it differentiates layers by their attention field complexity. By the classical POD optimality theorem, the extracted modes minimise the average L2 reconstruction error over the ensemble (Theorem 1), giving a data-driven effective rank for each layer. The method requires no architectural modification and no linguistic annotations: dominant attention patterns emerge from ensemble statistics alone. The turbulence analogy is structural rather than physical: we borrow ensemble covariance and modal analysis, not fluid dynamics itself.

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.

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.

Neighbor embedding algorithms reveal correlations in high-dimensional data by constructing an equivalent graph representation in a lower-dimensional space. An increasingly popular algorithm is Uniform Manifold Learning and Projection (UMAP), which uses algebraic topology to map distances between the two spaces. While it works well on many types of data sets, UMAP has trouble adding out-of-sample points to a pre-existing mapping. In particular, UMAP often places new points on the periphery of the found clusters, rather than in their interiors with their correlated neighbors. Here, we overcome this ``repulsion effect'' by optimizing pairwise interactions within the original k-nearest-neighbor graph. Moreover, we show that parameterizing UMAP obtains better embeddings than non-parametric algorithms, particularly as the data gets more complex (e.g., medical images). We also show that the repulsion effect is naturally mitigated when a parameterized UMAP is employed to embed the data. We characterize different UMAP approaches using trustworthiness, nearest neighbor classifiers, and by analyzing attractive and repulsive forces in the embeddings.

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.

Recent high-performing text embedding models often produce high-dimensional real-valued vectors, resulting in substantial storage and computational costs. To address this issue, embedding compression methods based on dimensionality reduction or quantization have been proposed; however, the effects of their combination have not been sufficiently investigated. In this paper, we systematically investigate how dimensionality reduction and quantization jointly affect embedding compression across four task families in the Massive Text Embedding Benchmark (MTEB), using five pretrained embedding models. Our results show that combining dimensionality reduction and quantization can preserve near-original performance with substantially smaller storage footprints than either method alone. In particular, for classification, several models retain at least 99% of their original classification score using less than 0.1% of the storage required by the original embeddings. The preferred balance between dimensionality and bit-width varies across tasks, with retrieval generally being more sensitive to compression.

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.

High-dimensional biomedical data, such as cell-by-gene matrices, are increasingly generated temporally. However, Manifold Learning algorithms, like t-SNE and UMAP, cannot incorporate time-ordering in their layouts, obfuscating the dynamics of cell types or other classes. As a solution, we present IRIS, a new Manifold Learning algorithm that structures layouts both chronologically and by manifold topology. IRIS can visualize a wide range of dynamic biomedical data, including scRNA-seq, comparative metagenomics, and literature.

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.

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.

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.

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.

The study of representations is widespread across fields, including neuroscience, psychology, and artificial intelligence. While representations are often studied and compared through similarities between stimuli, current methods provide only limited access to the dimensions that shape these representations and are often limited in interpretability. To overcome these challenges, here we introduce Similarity-Based Representation Factorization (SRF), a general computational method for recovering low-dimensional, non-negative, interpretable embeddings from similarity matrices derived from measured data. Across simulations and many neural, behavioral, and computational datasets, SRF recovers interpretable dimensions from diverse forms of representational data, even for very sparsely sampled, incomplete data. The dimensions derived from these datasets match those obtained by task-specific models, predict independent behavioral properties, improve exploratory analysis, and offer higher power for confirmatory hypothesis testing than comparing similarity matrices. Together, these results establish SRF as a general-purpose method with broad applications for uncovering, understanding, and using the dimensions underlying representations.

The Gini Multidimensional Scaling (Gini MDS) framework extends the Euclidean multidimensional scaling. We introduce a Gini pseudo-distance based on values and their ranks that depends on a fine-tunable hyperparameter. This pseudo-distance allows flexible exploration of latent configurations, enabling embeddings that best match observed dissimilarities. The Gini MDS is shown to be robust to noise and outliers, making it well-suited for real-world applications. We provide experiments on 16 UCI datasets with outliers and on MNIST images with noise to show that the Gini MDS outperforms the Euclidean MDS on noisy data. Finally, a tensor-based implementation in PyTorch provides GPU acceleration and efficient computation compared to the standard MDS of the sklearn library.

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.

Classical archetypal analysis is appealing for its interpretability, but its linear geometry can limit performance on data with strongly non-linear structure; at the same time, existing neural extensions improve flexibility while often weakening the geometric meaning of archetypes and interpolations. In this work, we develop a Riemannian version of archetypal analysis based on data-driven pullback geometry for real-valued data, with the goal of combining the interpretability of classical archetypal analysis with the expressive power of modern non-linear models. We introduce a class of deformed star distributions together with associated pullback Riemannian geometry to provide a statistical interpretation of the resulting manifold mappings, define the Riemannian archetypal mapping (RAM) as a projection onto the manifold of geodesically convex combinations of archetypes, and propose a practical optimization scheme based on convex relaxation followed by non-convex refinement. We further propose a learning scheme that yields reasonable, albeit generally suboptimal, deformed star distributions from data. Experiments on synthetic examples and MNIST show that the resulting framework produces meaningful geodesics, useful denoising projections, and geometry-aware classifications, while also clarifying where current optimization limitations remain.

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.

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.

We study the problem of recovering a globally consistent Euclidean embedding of data, given only a local distance graph and propose a method that optimally represents these distances. The method operates solely on a neighborhood graph weighted by pairwise distances, without requiring any prior vector representation of the data. The embedding is obtained by solving a variational problem that matches local, on-graph distances to the Euclidean metric, induced by the differentials of the embedding functions. The resulting Euler-Lagrange equations are derived in a coordinate-free form, enabling direct evaluation of all operators from the distance graph alone. Though non-linear and missing an explicit expression for their non-linearity, these equations are shown to be resolved as an iteratively updated sparse linear problem. The main contributions of the proposed approach are (a) the derivation of the functional equations governing the optimal Euclidean embedding in the continuum, (b) a representation-free formulation that requires only a neighborhood distance graph and no feature vectors and (c) an estimation procedure based exclusively on local graph operations. We experimentally evaluate the resulting non-parametric algorithm on synthetic manifolds and real datasets, demonstrating consistent preservation of local metric structure and neighboring relations, while approximating the global isometric embedding.

Dimensionality reduction algorithms map high-dimensional data into visualizable 2D or 3D spaces, but traditionally rely on a discrete point-cloud paradigm. This discrete abstraction is susceptible to visual occlusion and artificial discontinuities, often failing to represent the continuous density of the underlying manifold. To address these limitations, we introduce Topo-GS, a framework that repurposes 3D Gaussian Splatting (3DGS) to cast multidimensional projection as a meshless volumetric reconstruction process. Instead of standard photometric losses, Topo-GS is driven by local geometric constraints. By solving orthogonal Procrustes targets, the optimization enforces an As-Rigid-As-Possible prior while explicitly aligning the spatial covariance of each Gaussian to the local tangent space. Recognizing that unrolling data of varying intrinsic dimensionalities requires distinct spatial treatments, we utilize a topology-aware strategy that tailors the loss formulation to preserve either continuous 1D trajectories or cohesive 2D surfaces. Quantitative and visual evaluations demonstrate that Topo-GS successfully transforms discrete scatter plots into continuous volumetric representations, where inherent projection distortions explicitly manifest as observable geometric variations, while preserving local topological fidelity comparable to discrete baselines.

We study a prototypical situation when a learned predictor can discover useful low-dimensional structure in data, while using fewer samples than are needed for accurate prediction. Specifically, we consider the problem of recovering a multi-index polynomial $f^*(x)=h(Ux)$, with $U\in\mathbb{R}^{r\times d}$ and $r\ll d$, from finitely many data/label pairs. Importantly, the target function depends on input $x$ only through the projection onto an unknown $r$-dimensional central subspace. The algorithm we analyze is appealingly simple: fit kernel ridge regression (KRR) to the data and compute the Average Gradient Outer Product (AGOP) from the fitted predictor. Our main results show that under reasonable assumptions the top $r$-dimensional eigenspace of AGOP provably recovers the central subspace, even in regimes when the prediction error remains large. Specifically, if the target function $f^*$ has degree $p^*$, it is known that $n\asymp d^{p^*}$ samples are necessary for KRR to achieve accurate prediction. In contrast, we show that if a low degree $p$ component of $f^*$ already carries all relevant directions for prediction, subspace recovery occurs in the much lower sample regime $n\asymp d^{p+δ}$ for any $δ\in(0,1)$. Our results thus demonstrate a separation between prediction and representation, and provide an explanation for why iterative kernel methods such as Recursive Feature Machines (RFM) can be sample-efficient in practice.

We address shortcomings of principal component analysis (PCA) for visualizing high-dimensional data lying on a nonlinear low-dimensional manifold via two-dimensional scatterplots, focusing on a fossil teeth dataset from the early mammalian insectivore Kuehneotherium. While the PCA scatterplot reported by Jolliffe and Cadima (Philosophical Transactions of the Royal Society A, 2016) shows clustering in the region where PC2 < 0, our analysis based on t-SNE and persistent homology (PH) reveals a ring-like structure with no evident clustering and intrinsic dimensionality equal to one. We further propose a generative probabilistic-geometric model in which the data are sampled uniformly from a unit circle. Under this model, pairwise cosine distances follow an arcsine distribution, in qualitative agreement with the observed U-shaped distribution, thereby independently supporting the analysis based on t-SNE and persistent homology.

Illuminant estimation aims to infer scene illumination from image measurements despite intrinsic ambiguities between surface reflectance and lighting. Most existing methods operate on trichromatic RGB images and are therefore fundamentally limited by the restricted spectral information available. Hyperspectral imaging provides a much richer representation of scene radiance and has the potential to alleviate these ambiguities. However, its high dimensionality poses computational and statistical challenges. In this work, we systematically study the effect of spectral dimensionality and representation choice on illuminant estimation performance using hyperspectral data. We adopt the practical and effective Color-by-Correlation (CbC) framework as the estimation backbone and analyze its behavior under different spectral dimensionality reduction strategies. Our results offer practical insights into how hyperspectral information can be efficiently exploited for illuminant estimation and identify conditions under which compact spectral representations outperform conventional RGB-based approaches. The code is available at https://github.com/IVRL/Reduced-Spectral-Color-Constancy.

Most dimensionality reduction methods treat data as discrete point clouds, ignoring the continuous domain structure inherent to many real-world processes. To bridge this gap, we introduce Neural Operator Function Embedding (NOFE), a domain-aware framework for continuous dimensionality reduction. NOFE learns function-to-function mappings via a Graph Kernel Operator, enabling mesh-free evaluation at arbitrary query locations independent of input discretization. We establish NOFE as approximation of sheaf-to-sheaf mappings, generalizing Sheaf Neural Networks to continuous domains. We evaluate NOFE across different datasets, comparing it against PCA, t-SNE, and UMAP. Our results demonstrate that NOFE significantly outperforms baselines in local structure preservation, achieving a local Stress of 0.111 compared to 0.398 for PCA, 0.773 for t-SNE, and 0.791 for UMAP for the ERA5 climate reanalysis dataset. NOFE also exhibits robust sampling independence, reducing the Patch Stitching Error by up to $20.0\times$ relative to UMAP (59.0 vs. 267.6 under regional normalization) and ensuring consistency across disjoint domain patches. While maintaining competitive global structure preservation (Stress-1: 0.379 vs. PCA's 0.268), NOFE resolves fine-grained structures and produces smooth, consistent embeddings that generalize across varying sample densities, addressing key limitations of discrete reduction methods.

Dimensionality reduction is essential in simulation-based shape design, where high-dimensional parameterizations hinder optimization, surrogate modeling, and systematic design-space exploration. Parametric Model Embedding (PME) addresses this issue by constructing reduced variables from geometric information while preserving an explicit backmapping to the original design parameters. However, PME is intrinsically linear and may become inefficient when the sampled design space is governed by nonlinear geometric variability. This paper introduces a nonlinear extension of PME, denoted NLPME. The proposed framework preserves the defining principle of PME -- geometry-driven latent variables and parameter-mediated reconstruction -- while replacing the linear reduced subspace with a nonlinear latent representation. Geometry is not reconstructed directly from the latent variables; instead, the latent representation is decoded into admissible design parameters, and the corresponding geometry is recovered through a forward parametric map. The method is assessed on a bio-inspired autonomous underwater glider with a 32-dimensional parametric shape description and a CAD-based geometry-generation process. NLPME reaches a 5% reconstruction-error threshold with $N=5$ latent variables, compared with $N=8$ for linear PME, and a 1% threshold with $N=9$, compared with $N=15$ for PME. Comparison with a deep autoencoder shows that most of the nonlinear compression gain can be retained while preserving an explicit backmapping to the original design variables. The results establish NLPME as a compact, admissible, and engineering-compatible nonlinear reduced representation for parametric shape design spaces.

Exploratory analysis of high-dimensional data rarely stops at a single embedding. In practice, analysts rerun dimensionality reduction after changing preprocessing, subsets, or hyperparameters, and standard nonlinear methods can quickly become the bottleneck. We introduce FastUMAP (Bipartite Manifold Approximation and Projection), a landmark-based method designed for this repeated-use setting. FastUMAP builds a sparse point-landmark fuzzy graph, computes a Nystrom spectral warm start from the induced landmark affinity, and then refines all sample coordinates with a UMAP-style objective on the bipartite graph. The landmark ratio r = m/n provides a direct way to trade runtime against fidelity. On 9 benchmark datasets spanning 178 to 70,000 samples, FastUMAP has the lowest runtime on 7 datasets in our reported default-implementation comparison on one workstation. On MNIST and Fashion-MNIST (n=70000), it runs in about 4.6 seconds, compared with about 73--75 seconds for Barnes--Hut t-SNE, while reaching 91.4% mean kNN accuracy versus 94.6% for the strongest accuracy baseline. FastUMAP is therefore best viewed as a fast option for repeated exploratory embedding, rather than as a replacement for accuracy-first methods.