Multi-objective optimization (MOO) aims to optimize multiple, possibly conflicting objectives with widespread applications. We introduce a novel interacting particle method for MOO inspired by molecular dynamics simulations. Our approach combines overdamped Langevin and birth-death dynamics, incorporating a "dominance potential" to steer particles toward global Pareto optimality. In contrast to previous methods, our method is able to relocate dominated particles, making it particularly adept at managing Pareto fronts of complicated geometries. Our method is also theoretically grounded as a Wasserstein-Fisher-Rao gradient flow with convergence guarantees. Extensive experiments confirm that our approach outperforms state-of-the-art methods on challenging synthetic and real-world datasets.

Let $V_* : \mathbb{R}^d \to \mathbb{R}$ be some (possibly non-convex) potential function, and consider the probability measure $\pi \propto e^{-V_*}$. When $\pi$ exhibits multiple modes, it is known that sampling techniques based on Wasserstein gradient flows of the Kullback-Leibler (KL) divergence (e.g. Langevin Monte Carlo) suffer poorly in the rate of convergence, where the dynamics are unable to easily traverse between modes. In stark contrast, the work of Lu et al. (2019; 2022) has shown that the gradient flow of the KL with respect to the Fisher-Rao (FR) geometry exhibits a convergence rate to $\pi$ is that \textit{independent} of the potential function. In this short note, we complement these existing results in the literature by providing an explicit expansion of $\text{KL}(\rho_t^{\text{FR}}\|\pi)$ in terms of $e^{-t}$, where $(\rho_t^{\text{FR}})_{t\geq 0}$ is the FR gradient flow of the KL divergence. In turn, we are able to provide a clean asymptotic convergence rate, where the burn-in time is guaranteed to be finite. Our proof is based on observing a similarity between FR gradient flows and simulated annealing with linear scaling, and facts about cumulant generating functions. We conclude with simple synthetic experiments that demonstrate our theoretical findings are indeed tight. Based on our numerics, we conjecture that the asymptotic rates of convergence for Wasserstein-Fisher-Rao gradient flows are possibly related to this expansion in some cases.

Gaussian mixture models form a flexible and expressive parametric family of distributions that has found applications in a wide variety of applications. Unfortunately, fitting these models to data is a notoriously hard problem from a computational perspective. Currently, only moment-based methods enjoy theoretical guarantees while likelihood-based methods are dominated by heuristics such as Expectation-Maximization that are known to fail in simple examples. In this work, we propose a new algorithm to compute the nonparametric maximum likelihood estimator (NPMLE) in a Gaussian mixture model. Our method is based on gradient descent over the space of probability measures equipped with the Wasserstein-Fisher-Rao geometry for which we establish convergence guarantees. In practice, it can be approximated using an interacting particle system where the weight and location of particles are updated alternately. We conduct extensive numerical experiments to confirm the effectiveness of the proposed algorithm compared not only to classical benchmarks but also to similar gradient descent algorithms with respect to simpler geometries. In particular, these simulations illustrate the benefit of updating both weight and location of the interacting particles.