Data-driven regularization of Wasserstein barycenters with an application to multivariate density registration

TL;DR

This paper introduces a data-driven framework for aligning and smoothing multivariate point cloud data using Wasserstein barycenters, with applications in bioinformatics and flow cytometry, optimizing regularization parameters for improved accuracy.

Contribution

It proposes novel data-driven methods for regularization parameter selection in Wasserstein barycenters, enhancing alignment and smoothing of noisy biological data.

Findings

Effective regularization parameter selection improves data alignment.

Application to flow cytometry demonstrates practical utility.

Simulation results validate the proposed methods.

Abstract

We present a framework to simultaneously align and smooth data in the form of multiple point clouds sampled from unknown densities with support in a d-dimensional Euclidean space. This work is motivated by applications in bioinformatics where researchers aim to automatically homogenize large datasets to compare and analyze characteristics within a same cell population. Inconveniently, the information acquired is most certainly noisy due to mis-alignment caused by technical variations of the environment. To overcome this problem, we propose to register multiple point clouds by using the notion of regularized barycenters (or Fr\'{e}chet mean) of a set of probability measures with respect to the Wasserstein metric. A first approach consists in penalizing a Wasserstein barycenter with a convex functional as recently proposed in Bigot and al. (2018). A second strategy is to transform the Wasserstein metric itself into an entropy regularized transportation cost between probability measures as introduced in Cuturi (2013). The main contribution of this work is to propose data-driven choices for the regularization parameters involved in each approach using the Goldenshluger-Lepski's principle. Simulated data sampled from Gaussian mixtures are used to illustrate each method, and an application to the analysis of flow cytometry data is finally proposed. This way of choosing of the regularization parameter for the Sinkhorn barycenter is also analyzed through the prism of an oracle inequality that relates the error made by such data-driven estimators to the one of an ideal estimator.