Fused Gromov-Wasserstein Variance Decomposition with Linear Optimal Transport

Wasserstein distances form a family of metrics on spaces of probability measures that have recently seen many applications. However, statistical analysis in these spaces is complex due to the nonlinearity of Wasserstein spaces. One potential solution to this problem is Linear Optimal Transport (LOT). This method allows one to find a Euclidean embedding, called LOT embedding, of measures in some Wasserstein spaces, but some information is lost in this embedding. So, to understand whether statistical analysis relying on LOT embeddings can make valid inferences about original data, it is helpful to quantify how well these embeddings describe that data. To answer this question, we present a decomposition of the Fr\'echet variance of a set of measures in the 2-Wasserstein space, which allows one to compute the percentage of variance explained by LOT embeddings of those measures. We then extend this decomposition to the Fused Gromov-Wasserstein setting. We also present several experiments that explore the relationship between the dimension of the LOT embedding, the percentage of variance explained by the embedding, and the classification accuracy of machine learning classifiers built on the embedded data. We use the MNIST handwritten digits dataset, IMDB-50000 dataset, and Diffusion Tensor MRI images for these experiments. Our results illustrate the effectiveness of low dimensional LOT embeddings in terms of the percentage of variance explained and the classification accuracy of models built on the embedded data.

A Riemannian Approach for Spatiotemporal Analysis and Generation of 4D Tree-shaped Structures

We propose the first comprehensive approach for modeling and analyzing the spatiotemporal shape variability in tree-like 4D objects, i.e., 3D objects whose shapes bend, stretch, and change in their branching structure over time as they deform, grow, and interact with their environment. Our key contribution is the representation of tree-like 3D shapes using Square Root Velocity Function Trees (SRVFT). By solving the spatial registration in the SRVFT space, which is equipped with an L2 metric, 4D tree-shaped structures become time-parameterized trajectories in this space. This reduces the problem of modeling and analyzing 4D tree-like shapes to that of modeling and analyzing elastic trajectories in the SRVFT space, where elasticity refers to time warping. In this paper, we propose a novel mathematical representation of the shape space of such trajectories, a Riemannian metric on that space, and computational tools for fast and accurate spatiotemporal registration and geodesics computation between 4D tree-shaped structures. Leveraging these building blocks, we develop a full framework for modelling the spatiotemporal variability using statistical models and generating novel 4D tree-like structures from a set of exemplars. We demonstrate and validate the proposed framework using real 4D plant data.

Rescuing referral failures during automated diagnosis of domain-shifted medical images

The success of deep learning models deployed in the real world depends critically on their ability to generalize well across diverse data domains. Here, we address a fundamental challenge with selective classification during automated diagnosis with domain-shifted medical images. In this scenario, models must learn to avoid making predictions when label confidence is low, especially when tested with samples far removed from the training set (covariate shift). Such uncertain cases are typically referred to the clinician for further analysis and evaluation. Yet, we show that even state-of-the-art domain generalization approaches fail severely during referral when tested on medical images acquired from a different demographic or using a different technology. We examine two benchmark diagnostic medical imaging datasets exhibiting strong covariate shifts: i) diabetic retinopathy prediction with retinal fundus images and ii) multilabel disease prediction with chest X-ray images. We show that predictive uncertainty estimates do not generalize well under covariate shifts leading to non-monotonic referral curves, and severe drops in performance (up to 50%) at high referral rates (>70%). We evaluate novel combinations of robust generalization and post hoc referral approaches, that rescue these failures and achieve significant performance improvements, typically >10%, over baseline methods. Our study identifies a critical challenge with referral in domain-shifted medical images and finds key applications in reliable, automated disease diagnosis.

Shape-Graph Matching Network (SGM-net): Registration for Statistical Shape Analysis

This paper focuses on the statistical analysis of shapes of data objects called shape graphs, a set of nodes connected by articulated curves with arbitrary shapes. A critical need here is a constrained registration of points (nodes to nodes, edges to edges) across objects. This, in turn, requires optimization over the permutation group, made challenging by differences in nodes (in terms of numbers, locations) and edges (in terms of shapes, placements, and sizes) across objects. This paper tackles this registration problem using a novel neural-network architecture and involves an unsupervised loss function developed using the elastic shape metric for curves. This architecture results in (1) state-of-the-art matching performance and (2) an order of magnitude reduction in the computational cost relative to baseline approaches. We demonstrate the effectiveness of the proposed approach using both simulated data and real-world 2D and 3D shape graphs. Code and data will be made publicly available after review to foster research.

Learning Pose Image Manifolds Using Geometry-Preserving GANs and Elasticae

This paper investigates the challenge of learning image manifolds, specifically pose manifolds, of 3D objects using limited training data. It proposes a DNN approach to manifold learning and for predicting images of objects for novel, continuous 3D rotations. The approach uses two distinct concepts: (1) Geometric Style-GAN (Geom-SGAN), which maps images to low-dimensional latent representations and maintains the (first-order) manifold geometry. That is, it seeks to preserve the pairwise distances between base points and their tangent spaces, and (2) uses Euler's elastica to smoothly interpolate between directed points (points + tangent directions) in the low-dimensional latent space. When mapped back to the larger image space, the resulting interpolations resemble videos of rotating objects. Extensive experiments establish the superiority of this framework in learning paths on rotation manifolds, both visually and quantitatively, relative to state-of-the-art GANs and VAEs.

Data-Driven, Soft Alignment of Functional Data Using Shapes and Landmarks

Alignment or registration of functions is a fundamental problem in statistical analysis of functions and shapes. While there are several approaches available, a more recent approach based on Fisher-Rao metric and square-root velocity functions (SRVFs) has been shown to have good performance. However, this SRVF method has two limitations: (1) it is susceptible to over alignment, i.e., alignment of noise as well as the signal, and (2) in case there is additional information in form of landmarks, the original formulation does not prescribe a way to incorporate that information. In this paper we propose an extension that allows for incorporation of landmark information to seek a compromise between matching curves and landmarks. This results in a soft landmark alignment that pushes landmarks closer, without requiring their exact overlays to finds a compromise between contributions from functions and landmarks. The proposed method is demonstrated to be superior in certain practical scenarios.

On the Statistical Analysis of Complex Tree-shaped 3D Objects

How can one analyze detailed 3D biological objects, such as neurons and botanical trees, that exhibit complex geometrical and topological variation? In this paper, we develop a novel mathematical framework for representing, comparing, and computing geodesic deformations between the shapes of such tree-like 3D objects. A hierarchical organization of subtrees characterizes these objects -- each subtree has the main branch with some side branches attached -- and one needs to match these structures across objects for meaningful comparisons. We propose a novel representation that extends the Square-Root Velocity Function (SRVF), initially developed for Euclidean curves, to tree-shaped 3D objects. We then define a new metric that quantifies the bending, stretching, and branch sliding needed to deform one tree-shaped object into the other. Compared to the current metrics, such as the Quotient Euclidean Distance (QED) and the Tree Edit Distance (TED), the proposed representation and metric capture the full elasticity of the branches (i.e., bending and stretching) as well as the topological variations (i.e., branch death/birth and sliding). It completely avoids the shrinkage that results from the edge collapse and node split operations of the QED and TED metrics. We demonstrate the utility of this framework in comparing, matching, and computing geodesics between biological objects such as neurons and botanical trees. The framework is also applied to various shape analysis tasks: (i) symmetry analysis and symmetrization of tree-shaped 3D objects, (ii) computing summary statistics (means and modes of variations) of populations of tree-shaped 3D objects, (iii) fitting parametric probability distributions to such populations, and (iv) finally synthesizing novel tree-shaped 3D objects through random sampling from estimated probability distributions.

AWGAN: Empowering High-Dimensional Discriminator Output for Generative Adversarial Networks

Empirically multidimensional discriminator (critic) output can be advantageous, while a solid explanation for it has not been discussed. In this paper, (i) we rigorously prove that high-dimensional critic output has advantage on distinguishing real and fake distributions; (ii) we also introduce an square-root velocity transformation (SRVT) block which further magnifies this advantage. The proof is based on our proposed maximal p-centrality discrepancy which is bounded above by p-Wasserstein distance and perfectly fits the Wasserstein GAN framework with high-dimensional critic output n. We have also showed when n = 1, the proposed discrepancy is equivalent to 1-Wasserstein distance. The SRVT block is applied to break the symmetric structure of high-dimensional critic output and improve the generalization capability of the discriminator network. In terms of implementation, the proposed framework does not require additional hyper-parameter tuning, which largely facilitates its usage. Experiments on image generation tasks show performance improvement on benchmark datasets.

Elastic Shape Analysis of Brain Structures for Predictive Modeling of PTSD

There is increasing evidence on the importance of brain morphology in predicting and classifying mental disorders. However, the vast majority of current shape approaches rely heavily on vertex-wise analysis that may not successfully capture complexities of subcortical structures. Additionally, the past works do not include interactions between these structures and exposure factors. Predictive modeling with such interactions is of paramount interest in heterogeneous mental disorders such as PTSD, where trauma exposure interacts with brain shape changes to influence behavior. We propose a comprehensive framework that overcomes these limitations by representing brain substructures as continuous parameterized surfaces and quantifying their shape differences using elastic shape metrics. Using the elastic shape metric, we compute shape summaries of subcortical data and represent individual shapes by their principal scores. These representations allow visualization tools that help localize changes when these PCs are varied. Subsequently, these PCs, the auxiliary exposure variables, and their interactions are used for regression modeling. We apply our method to data from the Grady Trauma Project, where the goal is to predict clinical measures of PTSD using shapes of brain substructures. Our analysis revealed considerably greater predictive power under the elastic shape analysis than widely used approaches such as vertex-wise shape analysis and even volumetric analysis. It helped identify local deformations in brain shapes related to change in PTSD severity. To our knowledge, this is one of the first brain shape analysis approaches that can seamlessly integrate the pre-processing steps under one umbrella for improved accuracy and are naturally able to account for interactions between brain shape and additional covariates to yield superior predictive performance when modeling clinical outcomes.

Shape Analysis of Functional Data with Elastic Partial Matching

Elastic Riemannian metrics have been used successfully in the past for statistical treatments of functional and curve shape data. However, this usage has suffered from an important restriction: the function boundaries are assumed fixed and matched. Functional data exhibiting unmatched boundaries typically arise from dynamical systems with variable evolution rates such as COVID-19 infection rate curves associated with different geographical regions. In this case, it is more natural to model such data with sliding boundaries and use partial matching, i.e., only a part of a function is matched to another function. Here, we develop a comprehensive Riemannian framework that allows for partial matching, comparing, and clustering of functions under both phase variability and uncertain boundaries. We extend past work by: (1) Forming a joint action of the time-warping and time-scaling groups; (2) Introducing a metric that is invariant to this joint action, allowing for a gradient-based approach to elastic partial matching; and (3) Presenting a modification that, while losing the metric property, allows one to control relative influence of the two groups. This framework is illustrated for registering and clustering shapes of COVID-19 rate curves, identifying essential patterns, minimizing mismatch errors, and reducing variability within clusters compared to previous methods.