Learning the Geometry of Data: A Mathematical Review of Shape Space Analysis
Authors: Gary P. T. Choi, Khanh Dao Duc, Shira Faigenbaum-Golovin, Karen Habermann, Emmanuel Hartman, Christoph von Tycowicz, Chi Zhang, Wenjun Zhao, +1 more
Organizations: Department of Mathematics, The Chinese University of Hong Kong, Hong Kong SAR · Department of Mathematics, University of British Columbia, Vancouver, BC V6T 1Z4, Canada · Department of Mathematics, Bar-Ilan University, Ramat-Gan, Israel · Department of Statistics, University of Warwick, Coventry, CV4 7AL, United Kingdom · Department of Mathematics, University of Houston, Houston, USA · Zuse Institute Berlin, Takustraße 7, 14195 Berlin, Germany · Department of Biomedical Sciences, Texas A&M University, Dallas, TX 75246, USA · Department of Mathematics, Wake Forest University, Winston-Salem, NC 27106, USA · Lyda Hill Department of Bioinformatics, University of Texas Southwestern Medical Center, Dallas, TX 75390, USA
A central objective of machine learning is to identify structure and patterns in data. Advances in data acquisition have increasingly produced datasets whose observations possess rich geometric form, giving rise to shape spaces that encode variability in object geometry. Such datasets arise across a wide range of disciplines, including biology, medicine, anthropology, and computer vision, where subtle geometric differences often carry important scientific information. Traditional machine learning methods, however, are frequently ill-equipped to account for the nonlinear geometric structure underlying these data. This survey synthesizes a rapidly growing body of work on shape space analysis, which provides a mathematical and computational framework for the study of geometric data. Drawing on ideas from differential geometry, statistics, and machine learning, we organize the literature around a common analytical pipeline: shape representation and parameterization, the rigorous construction of robust geodesic metrics, statistical analysis on shape spaces, and geometry-aware learning methods. We discuss how these tools enable the characterization of shape variability, the comparison of geometric objects, and the analysis of structural trajectories across populations and time. To illustrate the breadth of the field, we highlight applications spanning multiple scales of biological organization, including studies of subcellular morphology and primate tooth evolution. Across these and many other domains, researchers face common challenges arising from complex, nonlinear, and often unaligned geometric variation. The review concludes by identifying key theoretical and computational challenges, as well as emerging opportunities driven by increasingly large and diverse geometric datasets.
Geometric analysis fundamentally distinguishes between \textit{extrinsic} and \textit{intrinsic} perspectives. The dominant paradigm in current 3D representation learning relies on either extrinsic spatial structures or high-level semantics, struggling to capture the essence of shape identity and underlying manifold topology. To bridge this gap, we introduce a novel 3D representation learning paradigm, namely \textbf{PRISM}, for \textbf{P}re-training, which learns isometric embeddings by \textbf{R}ecovering the \textbf{I}ntrinsic \textbf{S}urface geodesic \textbf{M}etric. PRISM incorporates a topology-enforcing objective that explicitly constrains the structure of latent space, alongside a specialized two-stage training recipe mitigating sample imbalance inherent in the distribution of geodesic distances. Experiments demonstrate that our approach shows satisfactory accuracy, robustness, and high efficiency in geodesic distance prediction and achieves superior performance across diverse downstream tasks, including shape recognition, surface parameterization, and non-rigid correspondence. The code will be publicly available at https://github.com/AidenZhao/PRISM.
We present a unification of Kendall's landmark shape spaces, where rigid motions are factored out and scale fixed on landmark configurations equipped with Euclidean geometry, with landmark configuration spaces carrying Riemannian metrics descending from right-invariant Sobolev metrics on the diffeomorphism group. The resulting new landmark shape spaces achieve the defining properties of both approaches: The regularity of the descending metric prevents landmarks from colliding, the metric is defined in the ambient space independent of the number of landmarks, local rigid transformations are preserved, global rigid motions are removed, and scale fixed. To achieve this, we define a particular Sobolev-type operator, the screened elasticity operator, whose null-space consists exactly of the rigid motions, we show how this operator descends to achieve the desired geometry, and we present approaches to solving matching problems and computing geodesics numerically. The resulting construction allows the use of landmark configuration spaces with sufficiently regular metrics in applications while retaining the shape invariances that are a hallmark of Kendall's shape spaces.
A significant gap exists between theory and practice in deep learning. Generalization and approximation error bounds are often derived for simplified models or are too loose to be informative. Many rely on the manifold hypothesis and on geometric regularity such as intrinsic dimension, curvature, and reach. Progress requires insight into data-manifold geometry and suitable benchmarks, yet existing options are polarized: analytic manifolds with known geometry but limited applicability, or real-world datasets where geometry is only coarsely estimable. We introduce a benchmarking framework for studying data geometry. We repurpose and extend dSprites and COIL-20 with additional transformation dimensions and dense, axis-aligned sampling, and pair them with finite-difference estimators that recover curvature, reach, and volume at near-ground-truth accuracy in a regime where general-purpose estimators are unreliable or difficult to deploy. The framework is intended as a controlled testbed, useful as a calibration environment for geometric estimators and a sandbox for probing theoretical assumptions. To illustrate its use, we present two application studies, namely assessing the scaling behavior of the bounds of Genovese et al. and Fefferman et al., and tracking the layer-wise geometry of a β-VAE, highlighting the behavior of current bounds and the value of controlled benchmarks for guiding and validating future theory. A reference implementation is available at https://github.com/koulakis/manifold-microscope.