Hengrong Du

Yikun Bai, Rocio Diaz Martin, Abihith Kothapalli et al.

The Gromov-Wasserstein (GW) distance has gained increasing interest in the machine learning community in recent years, as it allows for the comparison of measures in different metric spaces. To overcome the limitations imposed by the equal mass requirements of the classical GW problem, researchers have begun exploring its application in unbalanced settings. However, Unbalanced GW (UGW) can only be regarded as a discrepancy rather than a rigorous metric/distance between two metric measure spaces (mm-spaces). In this paper, we propose a particular case of the UGW problem, termed Partial Gromov-Wasserstein (PGW). We establish that PGW is a well-defined metric between mm-spaces and discuss its theoretical properties, including the existence of a minimizer for the PGW problem and the relationship between PGW and GW, among others. We then propose two variants of the Frank-Wolfe algorithm for solving the PGW problem and show that they are mathematically and computationally equivalent. Moreover, based on our PGW metric, we introduce the analogous concept of barycenters for mm-spaces. Finally, we validate the effectiveness of our PGW metric and related solvers in applications such as shape matching, shape retrieval, and shape interpolation, comparing them against existing baselines. Our code is available at https://github.com/mint-vu/PGW_Metric.

Yikun Bai, Abihith Kothapalli, Hengrong Du et al.

The Gromov-Wasserstein (GW) problem, a variant of the classical optimal transport (OT) problem, has attracted growing interest in the machine learning and data science communities due to its ability to quantify similarity between measures in different metric spaces. However, like the classical OT problem, GW imposes an equal mass constraint between measures, which restricts its application in many machine learning tasks. To address this limitation, the partial Gromov-Wasserstein (PGW) problem has been introduced. It relaxes the equal mass constraint, allowing the comparison of general positive Radon measures. Despite this, both GW and PGW face significant computational challenges due to their non-convex nature. To overcome these challenges, we propose the linear partial Gromov-Wasserstein (LPGW) embedding, a linearized embedding technique for the PGW problem. For $K$ different metric measure spaces, the pairwise computation of the PGW distance requires solving the PGW problem ${O}(K^2)$ times. In contrast, the proposed linearization technique reduces this to ${O}(K)$ times. Similar to the linearization technique for the classical OT problem, we prove that LPGW defines a valid metric for metric measure spaces. Finally, we demonstrate the effectiveness of LPGW in practical applications such as shape retrieval and learning with transport-based embeddings, showing that LPGW preserves the advantages of PGW in partial matching while significantly enhancing computational efficiency. The code is available at https://github.com/mint-vu/Linearized_Partial_Gromov_Wasserstein.

Wei Deng, Yu Chen, Nicole Tianjiao Yang et al.

Diffusion models have become the go-to method for large-scale generative models in real-world applications. These applications often involve data distributions confined within bounded domains, typically requiring ad-hoc thresholding techniques for boundary enforcement. Reflected diffusion models (Lou23) aim to enhance generalizability by generating the data distribution through a backward process governed by reflected Brownian motion. However, reflected diffusion models may not easily adapt to diverse domains without the derivation of proper diffeomorphic mappings and do not guarantee optimal transport properties. To overcome these limitations, we introduce the Reflected Schrodinger Bridge algorithm: an entropy-regularized optimal transport approach tailored for generating data within diverse bounded domains. We derive elegant reflected forward-backward stochastic differential equations with Neumann and Robin boundary conditions, extend divergence-based likelihood training to bounded domains, and explore natural connections to entropic optimal transport for the study of approximate linear convergence - a valuable insight for practical training. Our algorithm yields robust generative modeling in diverse domains, and its scalability is demonstrated in real-world constrained generative modeling through standard image benchmarks.

Haoyang Zheng, Hengrong Du, Qi Feng et al.

Replica exchange stochastic gradient Langevin dynamics (reSGLD) is an effective sampler for non-convex learning in large-scale datasets. However, the simulation may encounter stagnation issues when the high-temperature chain delves too deeply into the distribution tails. To tackle this issue, we propose reflected reSGLD (r2SGLD): an algorithm tailored for constrained non-convex exploration by utilizing reflection steps within a bounded domain. Theoretically, we observe that reducing the diameter of the domain enhances mixing rates, exhibiting a $\textit{quadratic}$ behavior. Empirically, we test its performance through extensive experiments, including identifying dynamical systems with physical constraints, simulations of constrained multi-modal distributions, and image classification tasks. The theoretical and empirical findings highlight the crucial role of constrained exploration in improving the simulation efficiency.

Yikun Bai, Shuang Wang, Huy Tran et al.

Structured data, such as graphs, is vital in machine learning due to its capacity to capture complex relationships and interactions. In recent years, the Fused Gromov-Wasserstein (FGW) distance has attracted growing interest because it enables the comparison of structured data by jointly accounting for feature similarity and geometric structure. However, as a variant of optimal transport (OT), classical FGW assumes an equal mass constraint on the compared data. In this work, we relax this mass constraint and propose the Fused Partial Gromov-Wasserstein (FPGW) framework, which extends FGW to accommodate unbalanced data. Theoretically, we establish the relationship between FPGW and FGW and prove the metric properties of FPGW. Numerically, we introduce Frank-Wolfe solvers and Sinkhorn solvers for the proposed FPGW framework. Finally, we evaluate the FPGW distance through graph matching, graph classification and graph clustering experiments, demonstrating its robust performance.

Hengrong Du, Qi Feng, Changwei Tu et al.

We consider the constrained sampling problem where the goal is to sample from a target distribution on a constrained domain. We propose skew-reflected non-reversible Langevin dynamics (SRNLD), a continuous-time stochastic differential equation with skew-reflected boundary. We obtain non-asymptotic convergence rate of SRNLD to the target distribution in both total variation and 1-Wasserstein distances. By breaking reversibility, we show that the convergence is faster than the special case of the reversible dynamics. Based on the discretization of SRNLD, we propose skew-reflected non-reversible Langevin Monte Carlo (SRNLMC), and obtain non-asymptotic discretization error from SRNLD, and convergence guarantees to the target distribution in 1-Wasserstein distance. We show better performance guarantees than the projected Langevin Monte Carlo in the literature that is based on the reversible dynamics. Numerical experiments are provided for both synthetic and real datasets to show efficiency of the proposed algorithms.

Xinyang Liu, Hengrong Du, Wei Deng et al.

Hutchinson estimators are widely employed in training divergence-based likelihoods for diffusion models to ensure optimal transport (OT) properties. However, this estimator often suffers from high variance and scalability concerns. To address these challenges, we investigate Hutch++, an optimal stochastic trace estimator for generative models, designed to minimize training variance while maintaining transport optimality. Hutch++ is particularly effective for handling ill-conditioned matrices with large condition numbers, which commonly arise when high-dimensional data exhibits a low-dimensional structure. To mitigate the need for frequent and costly QR decompositions, we propose practical schemes that balance frequency and accuracy, backed by theoretical guarantees. Our analysis demonstrates that Hutch++ leads to generations of higher quality. Furthermore, this method exhibits effective variance reduction in various applications, including simulations, conditional time series forecasts, and image generation.

Haoyang Zheng, Hengrong Du, Ruqi Zhang et al.

Gradient-based Discrete Samplers (GDSs) are effective for sampling discrete energy landscapes. However, they often stagnate in complex, non-convex settings. To improve exploration, we introduce the Discrete Replica EXchangE Langevin (DREXEL) sampler and its variant with Adjusted Metropolis (DREAM). These samplers use two GDSs at different temperatures and step sizes: one focuses on local exploitation, while the other explores broader energy landscapes. When energy differences are significant, sample swaps occur, which are determined by a mechanism tailored for discrete sampling to ensure detailed balance. Theoretically, we prove that the proposed samplers satisfy detailed balance and converge to the target distribution under mild conditions. Experiments across 2d synthetic simulations, sampling from Ising models and restricted Boltzmann machines, and training deep energy-based models further confirm their efficiency in exploring non-convex discrete energy landscapes.