Related papers: Classification of atomic environments via the Grom…
The Gromov-Wasserstein (GW) distance is a powerful tool for comparing metric measure spaces which has found broad applications in data science and machine learning. Driven by the need to analyze datasets whose objects have increasingly…
The Gromov-Wasserstein (GW) framework adapts ideas from optimal transport to allow for the comparison of probability distributions defined on different metric spaces. Scalable computation of GW distances and associated matchings on graphs…
The Gromov-Wasserstein (GW) distance serves as a powerful tool for matching objects in metric spaces. However, its traditional formulation is constrained to pairwise matching between single objects, limiting its utility in scenarios and…
The Gromov-Wasserstein (GW) distance is an effective measure of alignment between distributions supported on distinct ambient spaces. Calculating essentially the mutual departure from isometry, it has found vast usage in domain translation…
In this paper, we aim to provide a statistical theory for object matching based on the Gromov-Wasserstein distance. To this end, we model general objects as metric measure spaces. Based on this, we propose a simple and efficiently…
Gromov--Wasserstein (GW) distances compare graphs, shapes, and point clouds through internal distances, without requiring a common coordinate system. This invariance is powerful, but discrete GW is a nonconvex quadratic optimal transport…
We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables to directly compare different atomic environments with an arbitrary number of…
The Gromov-Wasserstein (GW) distance is frequently used in machine learning to compare distributions across distinct metric spaces. Despite its utility, it remains computationally intensive, especially for large-scale problems. Recently, a…
The Gromov-Wasserstein (GW) distances define a family of metrics, based on ideas from optimal transport, which enable comparisons between probability measures defined on distinct metric spaces. They are particularly useful in areas such as…
Comparing metric measure spaces (i.e. a metric space endowed with aprobability distribution) is at the heart of many machine learning problems. The most popular distance between such metric measure spaces is theGromov-Wasserstein (GW)…
Inspired by the Kantorovich formulation of optimal transport distance between probability measures on a metric space, Gromov-Wasserstein (GW) distances comprise a family of metrics on the space of isomorphism classes of metric measure…
Fused Gromov-Wasserstein (FGW) distances provide a principled framework for comparing objects by jointly aligning structure and node features. However, existing FGW formulations treat all features uniformly, which limits interpretability…
The Gromov-Wasserstein (GW) problem provides a powerful framework for aligning heterogeneous datasets by matching their internal structures in a way that minimizes distortion. However, GW alignment is sensitive to data contamination by…
A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically and chemically intuitive insight. This requires descriptors…
Gromov-Wasserstein distance has found many applications in machine learning due to its ability to compare measures across metric spaces and its invariance to isometric transformations. However, in certain applications, this invariance…
The Gromov-Wasserstein (GW) distance quantifies discrepancy between metric measure spaces and provides a natural framework for aligning heterogeneous datasets. Alas, as exact computation of GW alignment is NP hard, entropic regularization…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
Recently used in various machine learning contexts, the Gromov-Wasserstein distance (GW) allows for comparing distributions whose supports do not necessarily lie in the same metric space. However, this Optimal Transport (OT) distance…
Comparing structured data from possibly different metric-measure spaces is a fundamental task in machine learning, with applications in, e.g., graph classification. The Gromov-Wasserstein (GW) discrepancy formulates a coupling between the…
We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis…