Data are not only ubiquitous in society, but are increasingly complex both in size and dimensionality. Dimension reduction offers researchers and scholars the ability to make such complex, high dimensional data spaces simpler and more manageable. This Element offers readers a suite of modern unsupervised dimension reduction techniques along with hundreds of lines of R code, to efficiently represent the original high dimensional data space in a simplified, lower dimensional subspace. Launching from the earliest dimension reduction technique principal components analysis and using real social science data, I introduce and walk readers through application of the following techniques: locally linear embedding, t-distributed stochastic neighbor embedding (t-SNE), uniform manifold approximation and projection, self-organizing maps, and deep autoencoders. The result is a well-stocked toolbox of unsupervised algorithms for tackling the complexities of high dimensional data so common in modern society. All code is publicly accessible on Github.

Sliced Stein discrepancy (SSD) and its kernelized variants have demonstrated promising successes in goodness-of-fit tests and model learning in high dimensions. Despite their theoretical elegance, their empirical performance depends crucially on the search of optimal slicing directions to discriminate between two distributions. Unfortunately, previous gradient-based optimisation approaches for this task return sub-optimal results: they are computationally expensive, sensitive to initialization, and they lack theoretical guarantees for convergence. We address these issues in two steps. First, we provide theoretical results stating that the requirement of using optimal slicing directions in the kernelized version of SSD can be relaxed, validating the resulting discrepancy with finite random slicing directions. Second, given that good slicing directions are crucial for practical performance, we propose a fast algorithm for finding such slicing directions based on ideas of active sub-space construction and spectral decomposition. Experiments on goodness-of-fit tests and model learning show that our approach achieves both improved performance and faster convergence. Especially, we demonstrate a 14-80x speed-up in goodness-of-fit tests when comparing with gradient-based alternatives.

In recent years, manifold methods have moved into focus as tools for dimension reduction. Assuming that the high-dimensional data actually lie on or close to a low-dimensional nonlinear manifold, these methods have shown convincing results in several settings. This manifold assumption is often reasonable for functional data, i.e., data representing continuously observed functions, as well. However, the performance of manifold methods recently proposed for tabular or image data has not been systematically assessed in the case of functional data yet. Moreover, it is unclear how to evaluate the quality of learned embeddings that do not yield invertible mappings, since the reconstruction error cannot be used as a performance measure for such representations. In this work, we describe and investigate the specific challenges for nonlinear dimension reduction posed by the functional data setting. The contributions of the paper are three-fold: First of all, we define a theoretical framework which allows to systematically assess specific challenges that arise in the functional data context, transfer several nonlinear dimension reduction methods for tabular and image data to functional data, and show that manifold methods can be used successfully in this setting. Secondly, we subject performance assessment and tuning strategies to a thorough and systematic evaluation based on several different functional data settings and point out some previously undescribed weaknesses and pitfalls which can jeopardize reliable judgment of embedding quality. Thirdly, we propose a nuanced approach to make trustworthy decisions for or against competing nonconforming embeddings more objectively.

Dimension reduction (DR) techniques such as t-SNE, UMAP, and TriMAP have demonstrated impressive visualization performance on many real world datasets. One tension that has always faced these methods is the trade-off between preservation of global structure and preservation of local structure: these methods can either handle one or the other, but not both. In this work, our main goal is to understand what aspects of DR methods are important for preserving both local and global structure: it is difficult to design a better method without a true understanding of the choices we make in our algorithms and their empirical impact on the lower-dimensional embeddings they produce. Towards the goal of local structure preservation, we provide several useful design principles for DR loss functions based on our new understanding of the mechanisms behind successful DR methods. Towards the goal of global structure preservation, our analysis illuminates that the choice of which components to preserve is important. We leverage these insights to design a new algorithm for DR, called Pairwise Controlled Manifold Approximation Projection (PaCMAP), which preserves both local and global structure. Our work provides several unexpected insights into what design choices both to make and avoid when constructing DR algorithms.

Wasserstein distributionally robust optimization (DRO) aims to find robust and generalizable solutions by hedging against data perturbations in Wasserstein distance. Despite its recent empirical success in operations research and machine learning, existing performance guarantees for generic loss functions are either overly conservative due to the curse of dimensionality, or plausible only in large sample asymptotics. In this paper, we develop a non-asymptotic framework for analyzing the out-of-sample performance for Wasserstein robust learning and the generalization bound for its related Lipschitz and gradient regularization problems. To the best of our knowledge, this gives the first finite-sample guarantee for generic Wasserstein DRO problems without suffering from the curse of dimensionality. Our results highlight the bias-variation trade-off intrinsic in the Wasserstein DRO, which balances between the empirical mean of the loss and the variation of the loss, measured by the Lipschitz norm or the gradient norm of the loss. Our analysis is based on two novel methodological developments that are of independent interest: 1) a new concentration inequality controlling the decay rate of large deviation probabilities by the variation of the loss and, 2) a localized Rademacher complexity theory based on the variation of the loss.

We develop a projected Wasserstein distance for the two-sample test, a fundamental problem in statistics and machine learning: given two sets of samples, to determine whether they are from the same distribution. In particular, we aim to circumvent the curse of dimensionality in Wasserstein distance: when the dimension is high, it has diminishing testing power, which is inherently due to the slow concentration property of Wasserstein metrics in the high dimension space. A key contribution is to couple optimal projection to find the low dimensional linear mapping to maximize the Wasserstein distance between projected probability distributions. We characterize the theoretical property of the finite-sample convergence rate on IPMs and present practical algorithms for computing this metric. Numerical examples validate our theoretical results.

Sufficient dimension reduction is used pervasively as a supervised dimension reduction approach. Most existing sufficient dimension reduction methods are developed for data with a continuous response and may have an unsatisfactory performance for the categorical response, especially for the binary-response. To address this issue, we propose a novel estimation method of sufficient dimension reduction subspace (SDR subspace) using optimal transport. The proposed method, named principal optimal transport direction (POTD), estimates the basis of the SDR subspace using the principal directions of the optimal transport coupling between the data respecting different response categories. The proposed method also reveals the relationship among three seemingly irrelevant topics, i.e., sufficient dimension reduction, support vector machine, and optimal transport. We study the asymptotic properties of POTD and show that in the cases when the class labels contain no error, POTD estimates the SDR subspace exclusively. Empirical studies show POTD outperforms most of the state-of-the-art linear dimension reduction methods.

Let us start with a question. Dimension in very simple terms means the attributes or features of a given dataset. So why are we using such a negative word curse associated with dimensions? What is the curse here? If anybody asks me What is a Machine learning Model? Speaking in layman terms, when we give the dataset for training and the output of the training phase is a Model.

We consider a contextual online learning (multi-armed bandit) problem with high-dimensional covariate $\mathbf{x}$ and decision $\mathbf{y}$. The reward function to learn, $f(\mathbf{x},\mathbf{y})$, does not have a particular parametric form. The literature has shown that the optimal regret is $\tilde{O}(T^{(d_x+d_y+1)/(d_x+d_y+2)})$, where $d_x$ and $d_y$ are the dimensions of $\mathbf x$ and $\mathbf y$, and thus it suffers from the curse of dimensionality. In many applications, only a small subset of variables in the covariate affect the value of $f$, which is referred to as \textit{sparsity} in statistics. To take advantage of the sparsity structure of the covariate, we propose a variable selection algorithm called \textit{BV-LASSO}, which incorporates novel ideas such as binning and voting to apply LASSO to nonparametric settings. Our algorithm achieves the regret $\tilde{O}(T^{(d_x^*+d_y+1)/(d_x^*+d_y+2)})$, where $d_x^*$ is the effective covariate dimension. The regret matches the optimal regret when the covariate is $d^*_x$-dimensional and thus cannot be improved. Our algorithm may serve as a general recipe to achieve dimension reduction via variable selection in nonparametric settings.

We study the problem of dynamic batch learning in high-dimensional sparse linear contextual bandits, where a decision maker, under a given maximum-number-of-batch constraint and only able to observe rewards at the end of each batch, can dynamically decide how many individuals to include in the next batch (at the end of the current batch) and what personalized action-selection scheme to adopt within each batch. Such batch constraints are ubiquitous in a variety of practical contexts, including personalized product offerings in marketing and medical treatment selection in clinical trials. We characterize the fundamental learning limit in this problem via a regret lower bound and provide a matching upper bound (up to log factors), thus prescribing an optimal scheme for this problem. To the best of our knowledge, our work provides the first inroad into a theoretical understanding of dynamic batch learning in high-dimensional sparse linear contextual bandits. Notably, even a special case of our result (when no batch constraint is present) yields the first minimax optimal $\tilde{O}(\sqrt{s_0T})$ regret bound for standard online learning in high-dimensional linear contextual bandits (for the no-margin case), where $s_0$ is the sparsity parameter (or an upper bound thereof) and $T$ is the learning horizon. This result (both that $\tilde{O}(\sqrt{s_0 T})$ is achievable and that $\Omega(\sqrt{s_0 T})$ is a lower bound) appears to be unknown in the emerging literature of high-dimensional contextual bandits.