We introduce Unbalanced Sobolev Descent (USD), a particle descent algorithm for transporting a high dimensional source distribution to a target distribution that does not necessarily have the same mass.

We introduce Unbalanced Sobolev Descent (USD), a particle descent algorithm for transporting a high dimensional source distribution to a target distribution that does not necessarily have the same mass.

We introduce Unbalanced Sobolev Descent (USD), a particle descent algorithm for transporting a high dimensional source distribution to a target distribution that does not necessarily have the same mass. We define the Sobolev-Fisher discrepancy between distributions and show that it relates to advection-reaction transport equations and the Wasserstein-Fisher-Rao metric between distributions. USD transports particles along gradient flows of the witness function of the Sobolev-Fisher discrepancy (advection step) and reweighs the mass of particles with respect to this witness function (reaction step). The reaction step can be thought of as a birth-death process of the particles with rate of growth proportional to the witness function. When the Sobolev-Fisher witness function is estimated in a Reproducing Kernel Hilbert Space (RKHS), under mild assumptions we show that USD converges asymptotically (in the limit of infinite particles) to the target distribution in the Maximum Mean Discrepancy (MMD) sense. We then give two methods to estimate the Sobolev-Fisher witness with neural networks, resulting in two Neural USD algorithms. The first one implements the reaction step with mirror descent on the weights, while the second implements it through a birth-death process of particles. We show on synthetic examples that USD transports distributions with or without conservation of mass faster than previous particle descent algorithms, and finally demonstrate its use for molecular biology analyses where our method is naturally suited to match developmental stages of populations of differentiating cells based on their single-cell RNA sequencing profile. Code is available at https://github.com/ibm/usd .

We introduce Regularized Kernel and Neural Sobolev Descent for transporting a source distribution to a target distribution along smooth paths of minimum kinetic energy (defined by the Sobolev discrepancy), related to dynamic optimal transport. In the kernel version, we give a simple algorithm to perform the descent along gradients of the Sobolev critic, and show that it converges asymptotically to the target distribution in the MMD sense. In the neural version, we parametrize the Sobolev critic with a neural network with input gradient norm constrained in expectation. We show in theory and experiments that regularization has an important role in favoring smooth transitions between distributions, avoiding large discrete jumps. Our analysis could provide a new perspective on the impact of critic updates (early stopping) on the paths to equilibrium in the GAN setting.