Solving transport problems, i.e. finding a map transporting one given distribution

The reconstruction and inference of stochastic dynamical systems from data is a fundamental task in inverse problems and statistical learning. While surrogate modeling advances computational methods to approximate these dynamics, standard approaches typically require high-fidelity training data. In many practical settings, the data are indirectly observed through noisy and nonlinear measurement. The challenge lies not only in approximating the coefficients of the SDEs, but in simultaneously inferring the posterior updates given the observations. In this work, we present a neural path estimation approach to solve stochastic dynamical systems based on variational inference. We first derive a stochastic control problem that solve filtering posterior path measure corresponding to a pathwise Zakai equation. We then construct a generative model that maps the prior path measure to posterior measure through the controlled diffusion and the associated Randon-Nykodym derivative. Through an amortization of sample paths of the observation process, the control is learned by an embedding of the noisy observation paths. Thus, we learn the unknown prior SDE and the control can recover the conditional path measure given the observation sample paths and we learn an associated SDE which induces the same path measure. In the end, we perform experiments on nonlinear dynamical systems, demonstrating the model's ability to learn multimodal, chaotic, or high dimensional systems.

Understanding the continuous evolution of populations from discrete temporal snapshots is a critical research challenge, particularly in fields like developmental biology and systems medicine where longitudinal tracking of individual entities is often impossible. Such trajectory inference is vital for unraveling the mechanisms of dynamic processes. While Schrödinger Bridge (SB) offer a potent framework, their traditional application to pairwise time points can be insufficient for systems defined by multiple intermediate snapshots. This paper introduces Multi-Marginal Schrödinger Bridge Matching (MSBM), a novel algorithm specifically designed for the multi-marginal SB problem. MSBM extends iterative Markovian fitting (IMF) to effectively handle multiple marginal constraints. This technique ensures robust enforcement of all intermediate marginals while preserving the continuity of the learned global dynamics across the entire trajectory. Empirical validations on synthetic data and real-world single-cell RNA sequencing datasets demonstrate the competitive or superior performance of MSBM in capturing complex trajectories and respecting intermediate distributions, all with notable computational efficiency. Code is available at https://github.com/bw-park/MSBM.

Mass transport problems arise in many areas of machine learning whereby one wants to compute a map transporting one distribution to another.

The task of learning a diffusion-based neural sampler for drawing samples from an unnormalized target distribution can be viewed as a stochastic optimal control problem on path measures. However, the training of neural samplers can be challenging when the target distribution is multimodal with significant barriers separating the modes, potentially leading to mode collapse. We propose a framework named \textbf{Proximal Diffusion Neural Sampler (PDNS)} that addresses these challenges by tackling the stochastic optimal control problem via proximal point method on the space of path measures. PDNS decomposes the learning process into a series of simpler subproblems that create a path gradually approaching the desired distribution. This staged procedure traces a progressively refined path to the desired distribution and promotes thorough exploration across modes. For a practical and efficient realization, we instantiate each proximal step with a proximal weighted denoising cross-entropy (WDCE) objective. We demonstrate the effectiveness and robustness of PDNS through extensive experiments on both continuous and discrete sampling tasks, including challenging scenarios in molecular dynamics and statistical physics.

Annealing-based neural samplers seek to amortize sampling from unnormalized distributions by training neural networks to transport a family of densities interpolating from source to target. A crucial design choice in the training phase of such samplers is the proposal distribution by which locations are generated at which to evaluate the loss. Previous work has obtained such a proposal distribution by combining a partially learned transport with annealed Langevin dynamics. However, isolated modes and other pathological properties of the annealing path imply that such proposals achieve insufficient exploration and thereby lower performance post training. To remedy this, we propose continuously tempered diffusion samplers, which leverage exploration techniques developed in the context of molecular dynamics to improve proposal distributions. Specifically, a family of distributions across different temperatures is introduced to lower energy barriers at higher temperatures and drive exploration at the lower temperature of interest. We empirically validate improved sampler performance driven by extended exploration. Code is available at https://github.com/eje24/ctds.

It is a crucial challenge to reconstruct population dynamics using unlabeled samples from distributions at coarse time intervals.