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 unbalanced optimal transport


Minimax Optimal Estimation of Transport-Growth Pairs in Unbalanced Optimal Transport

arXiv.org Machine Learning

Unbalanced optimal transport (UOT) extends classical optimal transport to measures with different total masses, but statistical guarantees for Monge-type estimation remain limited. We study unbalanced transport with quadratic cost and Kullback-Leibler marginal penalties and argue that the natural population target is not a map alone, but a transport-growth pair. Consequently, we develop two estimators for the transport-growth pairs under several setups: an optimal transport plan-based estimator for a general case, and a kernel-based estimator for a case with smooth densities. We also show that an error of the estimator achieves the minimax optimal rate by deriving a matching lower bound of the minimax risk. Our main technical contribution is a value-based stability reduction that converts perturbations of the UOT objective into transport and growth risks through a UOT gap condition. These results provide a statistical foundation for Monge-type estimation in unbalanced optimal transport.




Generative Modeling through the Semi-dual Formulation of Unbalanced Optimal Transport

Neural Information Processing Systems

Optimal Transport (OT) problem investigates a transport map that bridges two distributions while minimizing a given cost function. In this regard, OT between tractable prior distribution and data has been utilized for generative modeling tasks. However, OT-based methods are susceptible to outliers and face optimization challenges during training. In this paper, we propose a novel generative model based on the semi-dual formulation of Unbalanced Optimal Transport (UOT).


Unbalanced Optimal Transport through Non-negative Penalized Linear Regression

Neural Information Processing Systems

This paper addresses the problem of Unbalanced Optimal Transport (UOT) in which the marginal conditions are relaxed (using weighted penalties in lieu of equality) and no additional regularization is enforced on the OT plan. In this context, we show that the corresponding optimization problem can be reformulated as a non-negative penalized linear regression problem. This reformulation allows us to propose novel algorithms inspired from inverse problems and nonnegative matrix factorization. In particular, we consider majorization-minimization which leads in our setting to efficient multiplicative updates for a variety of penalties. Furthermore, we derive for the first time an efficient algorithm to compute the regularization path of UOT with quadratic penalties. The proposed algorithm provides a continuity of piece-wise linear OT plans converging to the solution of balanced OT (corresponding to infinite penalty weights). We perform several numerical experiments on simulated and real data illustrating the new algorithms, and provide a detailed discussion about more sophisticated optimization tools that can further be used to solve OT problems thanks to our reformulation.


Variational Regularized Unbalanced Optimal Transport: Single Network, Least Action

arXiv.org Artificial Intelligence

Recovering the dynamics from a few snapshots of a high-dimensional system is a challenging task in statistical physics and machine learning, with important applications in computational biology. Many algorithms have been developed to tackle this problem, based on frameworks such as optimal transport and the Schrödinger bridge. A notable recent framework is Regularized Unbalanced Optimal Transport (RUOT), which integrates both stochastic dynamics and unnormalized distributions. However, since many existing methods do not explicitly enforce optimality conditions, their solutions often struggle to satisfy the principle of least action and meet challenges to converge in a stable and reliable way. To address these issues, we propose Variational RUOT (Var-RUOT), a new framework to solve the RUOT problem. By incorporating the optimal necessary conditions for the RUOT problem into both the parameterization of the search space and the loss function design, Var-RUOT only needs to learn a scalar field to solve the RUOT problem and can search for solutions with lower action. We also examined the challenge of selecting a growth penalty function in the widely used Wasserstein-Fisher-Rao metric and proposed a solution that better aligns with biological priors in Var-RUOT. We validated the effectiveness of Var-RUOT on both simulated data and real single-cell datasets. Compared with existing algorithms, Var-RUOT can find solutions with lower action while exhibiting faster convergence and improved training stability. Our code is available at https://github.com/ZerooVector/VarRUOT.


Unbalanced Optimal Transport through Non-negative Penalized Linear Regression

Neural Information Processing Systems

This paper addresses the problem of Unbalanced Optimal Transport (UOT) in which the marginal conditions are relaxed (using weighted penalties in lieu of equality) and no additional regularization is enforced on the OT plan.


Unbalanced Optimal Transport through Non-negative Penalized Linear Regression

Neural Information Processing Systems

This paper addresses the problem of Unbalanced Optimal Transport (UOT) in which the marginal conditions are relaxed (using weighted penalties in lieu of equality) and no additional regularization is enforced on the OT plan.


Outlier-Robust Distributionally Robust Optimization via Unbalanced Optimal Transport

Neural Information Processing Systems

Distributionally Robust Optimization (DRO) accounts for uncertainty in data distributions by optimizing the model performance against the worst possible distribution within an ambiguity set. In this paper, we propose a DRO framework that relies on a new distance inspired by Unbalanced Optimal Transport (UOT). The proposed UOT distance employs a soft penalization term instead of hard constraints, enabling the construction of an ambiguity set that is more resilient to outliers. Under smoothness conditions, we establish strong duality of the proposed DRO problem. Moreover, we introduce a computationally efficient Lagrangian penalty formulation for which we show that strong duality also holds.


Learning from Samples: Inverse Problems over measures via Sharpened Fenchel-Young Losses

arXiv.org Machine Learning

Estimating parameters from samples of an optimal probability distribution is essential in applications ranging from socio-economic modeling to biological system analysis. In these settings, the probability distribution arises as the solution to an optimization problem that captures either static interactions among agents or the dynamic evolution of a system over time. Our approach relies on minimizing a new class of loss functions, called sharpened Fenchel-Young losses, which measure the sub-optimality gap of the optimization problem over the space of measures. We study the stability of this estimation method when only a finite number of sample is available. The parameters to be estimated typically correspond to a cost function in static problems and to a potential function in dynamic problems. To analyze stability, we introduce a general methodology that leverages the strong convexity of the loss function together with the sample complexity of the forward optimization problem. Our analysis emphasizes two specific settings in the context of optimal transport, where our method provides explicit stability guarantees: The first is inverse unbalanced optimal transport (iUOT) with entropic regularization, where the parameters to estimate are cost functions that govern transport computations; this method has applications such as link prediction in machine learning. The second is inverse gradient flow (iJKO), where the objective is to recover a potential function that drives the evolution of a probability distribution via the Jordan-Kinderlehrer-Otto (JKO) time-discretization scheme; this is particularly relevant for understanding cell population dynamics in single-cell genomics. Finally, we validate our approach through numerical experiments on Gaussian distributions, where closed-form solutions are available, to demonstrate the practical performance of our methods