Inclusive KL Minimization: A Wasserstein-Fisher-Rao Gradient Flow Perspective

Otto's (2001) Wasserstein gradient flow of the exclusive KL divergence functional provides a powerful and mathematically principled perspective for analyzing learning and inference algorithms. In contrast, algorithms for the inclusive KL inference, i.e., minimizing $ \mathrm{KL}(\pi \| \mu) $ with respect to $ \mu $ for some target $ \pi $, are rarely analyzed using tools from mathematical analysis. This paper shows that a general-purpose approximate inclusive KL inference paradigm can be constructed using the theory of gradient flows derived from PDE analysis. We uncover that several existing learning algorithms can be viewed as particular realizations of the inclusive KL inference paradigm. For example, existing sampling algorithms such as Arbel et al. (2019) and Korba et al. (2021) can be viewed in a unified manner as inclusive-KL inference with approximate gradient estimators. Finally, we provide the theoretical foundation for the Wasserstein-Fisher-Rao gradient flows for minimizing the inclusive KL divergence.

Kernel Approximation of Fisher-Rao Gradient Flows

The purpose of this paper is to answer a few open questions in the interface of kernel methods and PDE gradient flows. Motivated by recent advances in machine learning, particularly in generative modeling and sampling, we present a rigorous investigation of Fisher-Rao and Wasserstein type gradient flows concerning their gradient structures, flow equations, and their kernel approximations. Specifically, we focus on the Fisher-Rao (also known as Hellinger) geometry and its various kernel-based approximations, developing a principled theoretical framework using tools from PDE gradient flows and optimal transport theory. We also provide a complete characterization of gradient flows in the maximum-mean discrepancy (MMD) space, with connections to existing learning and inference algorithms. Our analysis reveals precise theoretical insights linking Fisher-Rao flows, Stein flows, kernel discrepancies, and nonparametric regression. We then rigorously prove evolutionary $\Gamma$-convergence for kernel-approximated Fisher-Rao flows, providing theoretical guarantees beyond pointwise convergence. Finally, we analyze energy dissipation using the Helmholtz-Rayleigh principle, establishing important connections between classical theory in mechanics and modern machine learning practice. Our results provide a unified theoretical foundation for understanding and analyzing approximations of gradient flows in machine learning applications through a rigorous gradient flow and variational method perspective.

Interaction-Force Transport Gradient Flows

This paper presents a new type of gradient flow geometries over non-negative and probability measures motivated via a principled construction that combines the optimal transport and interaction forces modeled by reproducing kernels. Concretely, we propose the interaction-force transport (IFT) gradient flows and its spherical variant via an infimal convolution of the Wasserstein and spherical MMD Riemannian metric tensors. We then develop a particle-based optimization algorithm based on the JKO-splitting scheme of the mass-preserving spherical IFT gradient flows. Finally, we provide both theoretical global exponential convergence guarantees and empirical simulation results for applying the IFT gradient flows to the sampling task of MMD-minimization studied by Arbel et al. [2019]. Furthermore, we prove that the spherical IFT gradient flow enjoys the best of both worlds by providing the global exponential convergence guarantee for both the MMD and KL energy.

Analysis of Kernel Mirror Prox for Measure Optimization

By choosing a suitable function space as the dual to the non-negative measure cone, we study in a unified framework a class of functional saddle-point optimization problems, which we term the Mixed Functional Nash Equilibrium (MFNE), that underlies several existing machine learning algorithms, such as implicit generative models, distributionally robust optimization (DRO), and Wasserstein barycenters. We model the saddle-point optimization dynamics as an interacting Fisher-Rao-RKHS gradient flow when the function space is chosen as a reproducing kernel Hilbert space (RKHS). As a discrete time counterpart, we propose a primal-dual kernel mirror prox (KMP) algorithm, which uses a dual step in the RKHS, and a primal entropic mirror prox step. We then provide a unified convergence analysis of KMP in an infinite-dimensional setting for this class of MFNE problems, which establishes a convergence rate of $O(1/N)$ in the deterministic case and $O(1/\sqrt{N})$ in the stochastic case, where $N$ is the iteration counter. As a case study, we apply our analysis to DRO, providing algorithmic guarantees for DRO robustness and convergence.

An Inexact Halpern Iteration with Application to Distributionally Robust Optimization

The Halpern iteration for solving monotone inclusion problems has gained increasing interests in recent years due to its simple form and appealing convergence properties. In this paper, we investigate the inexact variants of the scheme in both deterministic and stochastic settings. We conduct extensive convergence analysis and show that by choosing the inexactness tolerances appropriately, the inexact schemes admit an $O(k^{-1})$ convergence rate in terms of the (expected) residue norm. Our results relax the state-of-the-art inexactness conditions employed in the literature while sharing the same competitive convergence properties. We then demonstrate how the proposed methods can be applied for solving two classes of data-driven Wasserstein distributionally robust optimization problems that admit convex-concave min-max optimization reformulations. We highlight its capability of performing inexact computations for distributionally robust learning with stochastic first-order methods.

Estimation Beyond Data Reweighting: Kernel Method of Moments

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a $\varphi$-divergence to an empirical distribution. However, the use of $\varphi$-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

Propagating Kernel Ambiguity Sets in Nonlinear Data-driven Dynamics Models

This paper provides answers to an open problem: given a nonlinear data-driven dynamical system model, e.g., kernel conditional mean embedding (CME) and Koopman operator, how can one propagate the ambiguity sets forward for multiple steps? This problem is the key to solving distributionally robust control and learning-based control of such learned system models under a data-distribution shift. Different from previous works that use either static ambiguity sets, e.g., fixed Wasserstein balls, or dynamic ambiguity sets under known piece-wise linear (or affine) dynamics, we propose an algorithm that exactly propagates ambiguity sets through nonlinear data-driven models using the Koopman operator and CME, via the kernel maximum mean discrepancy geometry. Through both theoretical and numerical analysis, we show that our kernel ambiguity sets are the natural geometric structure for the learned data-driven dynamical system models.

Functional Generalized Empirical Likelihood Estimation for Conditional Moment Restrictions

Important problems in causal inference, economics, and, more generally, robust machine learning can be expressed as conditional moment restrictions, but estimation becomes challenging as it requires solving a continuum of unconditional moment restrictions. Previous works addressed this problem by extending the generalized method of moments (GMM) to continuum moment restrictions. In contrast, generalized empirical likelihood (GEL) provides a more general framework and has been shown to enjoy favorable small-sample properties compared to GMM-based estimators. To benefit from recent developments in machine learning, we provide a functional reformulation of GEL in which arbitrary models can be leveraged. Motivated by a dual formulation of the resulting infinite dimensional optimization problem, we devise a practical method and explore its asymptotic properties. Finally, we provide kernel- and neural network-based implementations of the estimator, which achieve state-of-the-art empirical performance on two conditional moment restriction problems.

Shallow Representation is Deep: Learning Uncertainty-aware and Worst-case Random Feature Dynamics

Random features is a powerful universal function approximator that inherits the theoretical rigor of kernel methods and can scale up to modern learning tasks. This paper views uncertain system models as unknown or uncertain smooth functions in universal reproducing kernel Hilbert spaces. By directly approximating the one-step dynamics function using random features with uncertain parameters, which are equivalent to a shallow Bayesian neural network, we then view the whole dynamical system as a multi-layer neural network. Exploiting the structure of Hamiltonian dynamics, we show that finding worst-case dynamics realizations using Pontryagin's minimum principle is equivalent to performing the Frank-Wolfe algorithm on the deep net. Various numerical experiments on dynamics learning showcase the capacity of our modeling methodology.

Distributionally Robust Trajectory Optimization Under Uncertain Dynamics via Relative-Entropy Trust Regions

Trajectory optimization and model predictive control are essential techniques underpinning advanced robotic applications, ranging from autonomous driving to full-body humanoid control. State-of-the-art algorithms have focused on data-driven approaches that infer the system dynamics online and incorporate posterior uncertainty during planning and control. Despite their success, such approaches are still susceptible to catastrophic errors that may arise due to statistical learning biases, unmodeled disturbances or even directed adversarial attacks. In this paper, we tackle the problem of dynamics mismatch and propose a distributionally robust optimal control formulation that alternates between two relative-entropy trust region optimization problems. Our method finds the worst-case maximum-entropy Gaussian posterior over the dynamics parameters and the corresponding robust optimal policy. We show that our approach admits a closed-form backward-pass for a certain class of systems and demonstrate the resulting robustness on linear and nonlinear numerical examples.