Dimensionality Reduction
RAE: A Neural Network Dimensionality Reduction Method for Nearest Neighbors Preservation in Vector Search
While high-dimensional embedding vectors are being increasingly employed in various tasks like Retrieval-Augmented Generation and Recommendation Systems, popular dimensionality reduction (DR) methods such as PCA and UMAP have rarely been adopted for accelerating the retrieval process due to their inability of preserving the nearest neighbor (NN) relationship among vectors. Empowered by neural networks' optimization capability and the bounding effect of Rayleigh quotient, we propose a Regularized Auto-Encoder (RAE) for k-NN preserving dimensionality reduction. RAE constrains the network parameter variation through regularization terms, adjusting singular values to control embedding magnitude changes during reduction, thus preserving k-NN relationships. We provide a rigorous mathematical analysis demonstrating that regularization establishes an upper bound on the norm distortion rate of transformed vectors, thereby offering provable guarantees for k-NN preservation. With modest training overhead, RAE achieves superior k-NN recall compared to existing DR approaches while maintaining fast retrieval efficiency. V ector embeddings have become the cornerstone of modern AI systems, enabling sophisticated semantic understanding across diverse domains including Information Retrieval (Zhu et al. (2023)), Recommendation Systems (Zhao et al. (2024)), and Retrieval-Augmented Generation (RAG) pipelines (Gao et al. (2023)).
Convexity-Driven Projection for Point Cloud Dimensionality Reduction
We propose Convexity-Driven Projection (CDP), a boundary-free linear method for dimensionality reduction of point clouds that targets preserving detour-induced local non-convexity. CDP builds a $k$-NN graph, identifies admissible pairs whose Euclidean-to-shortest-path ratios are below a threshold, and aggregates their normalized directions to form a positive semidefinite non-convexity structure matrix. The projection uses the top-$k$ eigenvectors of the structure matrix. We give two verifiable guarantees. A pairwise a-posteriori certificate that bounds the post-projection distortion for each admissible pair, and an average-case spectral bound that links expected captured direction energy to the spectrum of the structure matrix, yielding quantile statements for typical distortion. Our evaluation protocol reports fixed- and reselected-pairs detour errors and certificate quantiles, enabling practitioners to check guarantees on their data.
Curvature as a tool for evaluating dimensionality reduction and estimating intrinsic dimension
Beylier, Charlotte, Joharinad, Parvaneh, Jost, Jรผrgen, Torbati, Nahid
Utilizing recently developed abstract notions of sectional curvature, we introduce a method for constructing a curvature-based geometric profile of discrete metric spaces. The curvature concept that we use here captures the metric relations between triples of points and other points. More significantly, based on this curvature profile, we introduce a quantitative measure to evaluate the effectiveness of data representations, such as those produced by dimensionality reduction techniques. Furthermore, Our experiments demonstrate that this curvature-based analysis can be employed to estimate the intrinsic dimensionality of datasets. We use this to explore the large-scale geometry of empirical networks and to evaluate the effectiveness of dimensionality reduction techniques.
Benchmarking Dimensionality Reduction Techniques for Spatial Transcriptomics
Mahmud, Md Ishtyaq, Kochat, Veena, Satpati, Suresh, Dwarampudi, Jagan Mohan Reddy, Rai, Kunal, Banerjee, Tania
We introduce a unified framework for evaluating dimensionality reduction techniques in spatial transcriptomics beyond standard PCA approaches. We benchmark six methods PCA, NMF, autoencoder, VAE, and two hybrid embeddings on a cholangiocarcinoma Xenium dataset, systematically varying latent dimensions ($k$=5-40) and clustering resolutions ($ฯ$=0.1-1.2). Each configuration is evaluated using complementary metrics including reconstruction error, explained variance, cluster cohesion, and two novel biologically-motivated measures: Cluster Marker Coherence (CMC) and Marker Exclusion Rate (MER). Our results demonstrate distinct performance profiles: PCA provides a fast baseline, NMF maximizes marker enrichment, VAE balances reconstruction and interpretability, while autoencoders occupy a middle ground. We provide systematic hyperparameter selection using Pareto optimal analysis and demonstrate how MER-guided reassignment improves biological fidelity across all methods, with CMC scores improving by up to 12\% on average. This framework enables principled selection of dimensionality reduction methods tailored to specific spatial transcriptomics analyses.
Linear Dimensionality Reduction for Word Embeddings in Tabular Data Classification
Ressel, Liam, Gardi, Hamza A. A.
The Engineers' Salary Prediction Challenge requires classifying salary categories into three classes based on tabular data. The job description is represented as a 300-dimensional word embedding incorporated into the tabular features, drastically increasing dimensionality. Additionally, the limited number of training samples makes classification challenging. Linear dimensionality reduction of word embeddings for tabular data classification remains underexplored. This paper studies Principal Component Analysis (PCA) and Linear Discriminant Analysis (LDA). We show that PCA, with an appropriate subspace dimension, can outperform raw embeddings. LDA without regularization performs poorly due to covariance estimation errors, but applying shrinkage improves performance significantly, even with only two dimensions. We propose Partitioned-LDA, which splits embeddings into equal-sized blocks and performs LDA separately on each, thereby reducing the size of the covariance matrices. Partitioned-LDA outperforms regular LDA and, combined with shrinkage, achieves top-10 accuracy on the competition public leaderboard. This method effectively enhances word embedding performance in tabular data classification with limited training samples.
Why Can't I See My Clusters? A Precision-Recall Approach to Dimensionality Reduction Validation
van der Hoorn, Diede P. M., Arleo, Alessio, Paulovich, Fernando V.
Dimensionality Reduction (DR) is widely used for visualizing high-dimensional data, often with the goal of revealing expected cluster structure. However, such a structure may not always appear in the projections. Existing DR quality metrics assess projection reliability (to some extent) or cluster structure quality, but do not explain why expected structures are missing. Visual Analytics solutions can help, but are often time-consuming due to the large hyperparameter space. This paper addresses this problem by leveraging a recent framework that divides the DR process into two phases: a relationship phase, where similarity relationships are modeled, and a mapping phase, where the data is projected accordingly. We introduce two supervised metrics, precision and recall, to evaluate the relationship phase. These metrics quantify how well the modeled relationships align with an expected cluster structure based on some set of labels representing this structure. We illustrate their application using t-SNE and UMAP, and validate the approach through various usage scenarios. Our approach can guide hyperparameter tuning, uncover projection artifacts, and determine if the expected structure is captured in the relationships, making the DR process faster and more reliable.
Explainability-Driven Dimensionality Reduction for Hyperspectral Imaging
Hyperspectral imaging (HSI) provides rich spectral information for precise material classification and analysis; however, its high dimensionality introduces a computational burden and redundancy, making dimensionality reduction essential. We present an exploratory study into the application of post-hoc explainability methods in a model--driven framework for band selection, which reduces the spectral dimension while preserving predictive performance. A trained classifier is probed with explanations to quantify each band's contribution to its decisions. We then perform deletion--insertion evaluations, recording confidence changes as ranked bands are removed or reintroduced, and aggregate these signals into influence scores. Selecting the highest--influence bands yields compact spectral subsets that maintain accuracy and improve efficiency. Experiments on two public benchmarks (Pavia University and Salinas) demonstrate that classifiers trained on as few as 30 selected bands match or exceed full--spectrum baselines while reducing computational requirements. The resulting subsets align with physically meaningful, highly discriminative wavelength regions, indicating that model--aligned, explanation-guided band selection is a principled route to effective dimensionality reduction for HSI.
Preserving Vector Space Properties in Dimensionality Reduction: A Relationship Preserving Loss Framework
Weinwurm, Eddi, Kovalenko, Alexander
Dimensionality reduction can distort vector space properties such as orthogonality and linear independence, which are critical for tasks including cross-modal retrieval, clustering, and classification. We propose a Relationship Preserving Loss (RPL), a loss function that preserves these properties by minimizing discrepancies between relationship matrices (e.g., Gram or cosine) of high-dimensional data and their low-dimensional embeddings. RPL trains neural networks for non-linear projections and is supported by error bounds derived from matrix perturbation theory. Initial experiments suggest that RPL reduces embedding dimensions while largely retaining performance on downstream tasks, likely due to its preservation of key vector space properties. While we describe here the use of RPL in dimensionality reduction, this loss can also be applied more broadly, for example to cross-domain alignment and transfer learning, knowledge distillation, fairness and invariance, dehubbing, graph and manifold learning, and federated learning, where distributed embeddings must remain geometrically consistent.