Probabilistic solvers provide a flexible and efficient framework for simulation, uncertainty quantification, and inference in dynamical systems.

One method of guiding or directing the generative process is to solve an optimization problem w.r.t.

Simulating the kinetic Langevin dynamics is a popular approach for sampling from distributions, where only their unnormalized densities are available. Various discretizations of the kinetic Langevin dynamics have been considered, where the resulting algorithm is collectively referred to as the kinetic Langevin Monte Carlo (KLMC) or underdamped Langevin Monte Carlo. Specifically, the stochastic exponential Euler discretization, or exponential integrator for short, has previously been studied under strongly log-concave and log-Lipschitz smooth potentials via the synchronous Wasserstein coupling strategy. Existing analyses, however, impose restrictions on the parameters that do not explain the behavior of KLMC under various choices of parameters. In particular, all known results fail to hold in the overdamped regime, suggesting that the exponential integrator degenerates in the overdamped limit. In this work, we revisit the synchronous Wasserstein coupling analysis of KLMC with the exponential integrator. Our refined analysis results in Wasserstein contractions and bounds on the asymptotic bias that hold under weaker restrictions on the parameters, which assert that the exponential integrator is capable of stably simulating the kinetic Langevin dynamics in the overdamped regime, as long as proper time acceleration is applied.

The optimization of the latents and parameters of diffusion models with respect to some differentiable metric defined on the output of the model is a challenging and complex problem. The sampling for diffusion models is done by solving either the probability flow ODE or diffusion SDE wherein a neural network approximates the score function or related quantity, allowing a numerical ODE/SDE solver to be used. However, naïve backpropagation techniques are memory intensive, requiring the storage of all intermediate states, and face additional complexity in handling the injected noise from the diffusion term of the diffusion SDE. We propose a novel method based on the stochastic adjoint sensitivity method to calculate the gradients with respect to the initial noise, conditional information, and model parameters by solving an additional SDE whose solution is the gradient of the diffusion SDE. We exploit the unique construction of diffusion SDEs to further simplify the formulation of the adjoint diffusion SDE and use a change-of-variables to simplify the solution to an exponentially weighted integral. Using this formulation we derive a custom solver for the adjoint SDE as well as the simpler adjoint ODE. The proposed adjoint diffusion solvers can efficiently compute the gradients for both the probability flow ODE and diffusion SDE for latents and parameters of the model. Lastly, we demonstrate the effectiveness of the adjoint diffusion solvers on the face morphing problem.

In a great number of tasks in science and engineering, the goal is to infer an unknown image from a small number of measurements collected from a known forward model describing certain sensing or imaging modality. Due to resource constraints, this task is often extremely ill-posed, which necessitates the adoption of expressive prior information to regularize the solution space. Score-based diffusion models, due to its impressive empirical success, have emerged as an appealing candidate of an expressive prior in image reconstruction. In order to accommodate diverse tasks at once, it is of great interest to develop efficient, consistent and robust algorithms that incorporate {\em unconditional} score functions of an image prior distribution in conjunction with flexible choices of forward models. This work develops an algorithmic framework for employing score-based diffusion models as an expressive data prior in general nonlinear inverse problems. Motivated by the plug-and-play framework in the imaging community, we introduce a diffusion plug-and-play method (\textsf{DPnP}) that alternatively calls two samplers, a proximal consistency sampler based solely on the likelihood function of the forward model, and a denoising diffusion sampler based solely on the score functions of the image prior. The key insight is that denoising under white Gaussian noise can be solved {\em rigorously} via both stochastic (i.e., DDPM-type) and deterministic (i.e., DDIM-type) samplers using the unconditional score functions. We establish both asymptotic and non-asymptotic performance guarantees of \textsf{DPnP}, and provide numerical experiments to illustrate its promise in solving both linear and nonlinear image reconstruction tasks. To the best of our knowledge, \textsf{DPnP} is the first provably-robust posterior sampling method for nonlinear inverse problems using unconditional diffusion priors.

Probabilistic solvers provide a flexible and efficient framework for simulation, uncertainty quantification, and inference in dynamical systems. However, like standard solvers, they suffer performance penalties for certain stiff systems, where small steps are required not for reasons of numerical accuracy but for the sake of stability. This issue is greatly alleviated in semi-linear problems by the probabilistic exponential integrators developed in this paper. By including the fast, linear dynamics in the prior, we arrive at a class of probabilistic integrators with favorable properties. Namely, they are proven to be L-stable, and in a certain case reduce to a classic exponential integrator -- with the added benefit of providing a probabilistic account of the numerical error. The method is also generalized to arbitrary non-linear systems by imposing piece-wise semi-linearity on the prior via Jacobians of the vector field at the previous estimates, resulting in probabilistic exponential Rosenbrock methods. We evaluate the proposed methods on multiple stiff differential equations and demonstrate their improved stability and efficiency over established probabilistic solvers. The present contribution thus expands the range of problems that can be effectively tackled within probabilistic numerics.