A Jump-Modified Wasserstein Gradient Flow for Maximum Mean Discrepancy with Energy Kernels

We study the quantitative convergence of Wasserstein gradient flows of Kernel Mean Discrepancy (KMD) (also known as Maximum Mean Discrepancy (MMD)) functionals. Our setting covers in particular the training dynamics of shallow neural networks in the infinite-width and continuous time limit, as well as interacting particle systems with pairwise Riesz kernel interaction in the mean-field and overdamped limit. Our main analysis concerns the model case of KMD functionals given by the squared Sobolev distance $\mathscr{E}^ν_{s}(μ)= \frac{1}{2}\lVert μ-ν\rVert_{\dot H^{-s}}^{2}$ for any $s\geq 1$ and $ν$ a fixed probability measure on the $d$-dimensional torus. First, inspired by Yudovich theory for the $2d$-Euler equation, we establish existence and uniqueness in natural weak regularity classes. Next, we show that for $s=1$ the flow converges globally at an exponential rate under minimal assumptions, while for $s>1$ we prove local convergence at polynomial rates that depend explicitly on $s$ and on the Sobolev regularity of $μ$ and $ν$. These rates hold both at the energy level and in higher regularity classes and are tight for $ν$ uniform. We then consider the gradient flow of the population loss for shallow neural networks with ReLU activation, which can be cast as a Wasserstein--Fisher--Rao gradient flow on the space of nonnegative measures on the sphere $\mathbb{S}^d$. Exploiting a correspondence with the Sobolev energy case with $s=(d+3)/2$, we derive an explicit polynomial local convergence rate for this dynamics. Except for the special case $s=1$, even non-quantitative convergence was previously open in all these settings. We also include numerical experiments in dimension $d=1$ using both PDE and particle methods which illustrate our analysis.

We study the long-time behavior of Wasserstein gradient flows for interaction energies $$\mathsf E[μ] = \frac12\iint_{M\times M}K(x,y)\,\mathrm dμ(x)\,\mathrm dμ(y)$$ on a closed manifold $M$. For kernels diagonal in a Laplace eigenbasis with nonnegative spectral coefficients, we prove a differential inequality relating the relative entropy to the energy gap. Consequently, for any nonnegative initial density $u_0\in L^p(M)$, $p>1$, the energy gap is integrable in time and satisfies $$\mathsf E[μ_t]-\mathsf E_{\min}=o(t^{-1}).$$ If all spectral coefficients are positive, the flow converges weakly to the constant measure. These interaction energies need not be geodesically convex in Wasserstein space, and the associated flows contain no diffusion; their global convergence therefore does not follow from standard Wasserstein gradient flow theory. The kernels covered by our results include zonal kernels on spheres, kernels arising in transformer models, regularized Riesz kernels, and inverse fractional Laplacian kernels. We also investigate the sharpness of the $o(t^{-1})$ rate. For any smooth kernel in this class with infinitely many positive spectral coefficients and any $δ>0$, we construct a solution of the linearized flow whose energy is comparable to $t^{-1-δ}$ along a sequence of times tending to infinity. Moreover, for any $δ>0$, by choosing a suitable inverse fractional Laplacian kernel on the flat torus, we construct an exact solution of the nonlinear Wasserstein gradient flow whose energy is comparable to $t^{-1-δ}$. The nonlinear construction is based on uniform-in-time estimates for the evolution of the dyadic Fourier coefficient blocks and a blockwise energy-persistence argument. These estimates also yield a uniform-in-time quantitative comparison between the nonlinear Wasserstein gradient flow and its linearization.

We propose Sobolev-regularized Maximum Mean Discrepancy (SrMMD) gradient flow, a regularized variant of maximum mean discrepancy (MMD) gradient flow based on a gradient penalty on the witness function. The proposed regularization mitigates the non-convexity of the MMD objective and yields provable global convergence guarantees in MMD in both continuous and discrete time. A more surprising appeal is that our convergence analysis does not rely on isoperimetric assumptions on the target distribution. Instead, it is based on a regularity condition on the difference between kernel mean embeddings. A key highlight of the proposed flow is that it is applicable in both sampling (from an unnormalized target distribution) -- using Stein kernels -- and generative modeling settings, unlike previous works, where a gradient flow is suitable for only generative modeling or sampling but not both. The effectiveness of the proposed flow is empirically verified on a broad range of tasks in both generative modelling and sampling.