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Non-equilibrium Annealed Adjoint Sampler

Choi, Jaemoo, Chen, Yongxin, Tao, Molei, Liu, Guan-Horng

arXiv.org Artificial Intelligence

Recently, there has been significant progress in learning-based diffusion samplers, which aim to sample from a given unnormalized density. Many of these approaches formulate the sampling task as a stochastic optimal control (SOC) problem using a canonical uninformative reference process, which limits their ability to efficiently guide trajectories toward the target distribution. In this work, we propose the Non-Equilibrium Annealed Adjoint Sampler (NAAS), a novel SOC-based diffusion framework that employs annealed reference dynamics as a non-stationary base SDE. This annealing structure provides a natural progression toward the target distribution and generates informative reference trajectories, thereby enhancing the stability and efficiency of learning the control. Owing to our SOC formulation, our framework can incorporate a variety of SOC solvers, thereby offering high flexibility in algorithmic design. As one instantiation, we employ a lean adjoint system inspired by adjoint matching, enabling efficient and scalable training. We demonstrate the effectiveness of NAAS across a range of tasks, including sampling from classical energy landscapes and molecular Boltzmann distributions.


A Unified and Fast-Sampling Diffusion Bridge Framework via Stochastic Optimal Control

Pan, Mokai, Zhu, Kaizhen, Ma, Yuexin, Fu, Yanwei, Yu, Jingyi, Wang, Jingya, Shi, Ye

arXiv.org Artificial Intelligence

Recent advances in diffusion bridge models leverage Doob's $h$-transform to establish fixed endpoints between distributions, demonstrating promising results in image translation and restoration tasks. However, these approaches often produce blurred or excessively smoothed image details and lack a comprehensive theoretical foundation to explain these shortcomings. To address these limitations, we propose UniDB, a unified and fast-sampling framework for diffusion bridges based on Stochastic Optimal Control (SOC). We reformulate the problem through an SOC-based optimization, proving that existing diffusion bridges employing Doob's $h$-transform constitute a special case, emerging when the terminal penalty coefficient in the SOC cost function tends to infinity. By incorporating a tunable terminal penalty coefficient, UniDB achieves an optimal balance between control costs and terminal penalties, substantially improving detail preservation and output quality. To avoid computationally expensive costs of iterative Euler sampling methods in UniDB, we design a training-free accelerated algorithm by deriving exact closed-form solutions for UniDB's reverse-time SDE. It is further complemented by replacing conventional noise prediction with a more stable data prediction model, along with an SDE-Corrector mechanism that maintains perceptual quality for low-step regimes, effectively reducing error accumulation. Extensive experiments across diverse image restoration tasks validate the superiority and adaptability of the proposed framework, bridging the gap between theoretical generality and practical efficiency. Our code is available online https://github.com/2769433owo/UniDB-plusplus.


Functional Adjoint Sampler: Scalable Sampling on Infinite Dimensional Spaces

Park, Byoungwoo, Lee, Juho, Liu, Guan-Horng

arXiv.org Machine Learning

Learning-based methods for sampling from the Gibbs distribution in finite-dimensional spaces have progressed quickly, yet theory and algorithmic design for infinite-dimensional function spaces remain limited. This gap persists despite their strong potential for sampling the paths of conditional diffusion processes, enabling efficient simulation of trajectories of diffusion processes that respect rare events or boundary constraints. In this work, we present the adjoint sampler for infinite-dimensional function spaces, a stochastic optimal control-based diffusion sampler that operates in function space and targets Gibbs-type distributions on infinite-dimensional Hilbert spaces. Our Functional Adjoint Sampler (FAS) generalizes Adjoint Sampling (Havens et al., 2025) to Hilbert spaces based on a SOC theory called stochastic maximum principle, yielding a simple and scalable matching-type objective for a functional representation. We show that FAS achieves superior transition path sampling performance across synthetic potential and real molecular systems, including Alanine Dipeptide and Chignolin.


Approximate constrained stochastic optimal control via parameterized input inference

Syed, Shahbaz P Qadri, Bai, He

arXiv.org Artificial Intelligence

Approximate methods to solve stochastic optimal control (SOC) problems have received significant interest from researchers in the past decade. Probabilistic inference approaches to SOC have been developed to solve nonlinear quadratic Gaussian problems. In this work, we propose an Expectation-Maximization (EM) based inference procedure to generate state-feedback controls for constrained SOC problems. We consider the inequality constraints for the state and controls and also the structural constraints for the controls. We employ barrier functions to address state and control constraints. We show that the expectation step leads to smoothing of the state-control pair while the the maximization step on the non-zero subsets of the control parameters allows inference of structured stochastic optimal controllers. We demonstrate the effectiveness of the algorithm on unicycle obstacle avoidance, four-unicycle formation control, and quadcopter navigation in windy environment examples. In these examples, we perform an empirical study on the parametric effect of barrier functions on the state constraint satisfaction. We also present a comparative study of smoothing algorithms on the performance of the proposed approach.


Trust Region Constrained Measure Transport in Path Space for Stochastic Optimal Control and Inference

Blessing, Denis, Berner, Julius, Richter, Lorenz, Domingo-Enrich, Carles, Du, Yuanqi, Vahdat, Arash, Neumann, Gerhard

arXiv.org Artificial Intelligence

Solving stochastic optimal control problems with quadratic control costs can be viewed as approximating a target path space measure, e.g. via gradient-based optimization. In practice, however, this optimization is challenging in particular if the target measure differs substantially from the prior. In this work, we therefore approach the problem by iteratively solving constrained problems incorporating trust regions that aim for approaching the target measure gradually in a systematic way. It turns out that this trust region based strategy can be understood as a geometric annealing from the prior to the target measure, where, however, the incorporated trust regions lead to a principled and educated way of choosing the time steps in the annealing path. We demonstrate in multiple optimal control applications that our novel method can improve performance significantly, including tasks in diffusion-based sampling, transition path sampling, and fine-tuning of diffusion models.


Adjoint Schrödinger Bridge Sampler

Liu, Guan-Horng, Choi, Jaemoo, Chen, Yongxin, Miller, Benjamin Kurt, Chen, Ricky T. Q.

arXiv.org Machine Learning

Computational methods for learning to sample from the Boltzmann distribution -- where the target distribution is known only up to an unnormalized energy function -- have advanced significantly recently. Due to the lack of explicit target samples, however, prior diffusion-based methods, known as diffusion samplers, often require importance-weighted estimation or complicated learning processes. Both trade off scalability with extensive evaluations of the energy and model, thereby limiting their practical usage. In this work, we propose Adjoint Schrödinger Bridge Sampler (ASBS), a new diffusion sampler that employs simple and scalable matching-based objectives yet without the need to estimate target samples during training. ASBS is grounded on a mathematical model -- the Schrödinger Bridge -- which enhances sampling efficiency via kinetic-optimal transportation. Through a new lens of stochastic optimal control theory, we demonstrate how SB-based diffusion samplers can be learned at scale via Adjoint Matching and prove convergence to the global solution. Notably, ASBS generalizes the recent Adjoint Sampling (Havens et al., 2025) to arbitrary source distributions by relaxing the so-called memoryless condition that largely restricts the design space. Through extensive experiments, we demonstrate the effectiveness of ASBS on sampling from classical energy functions, amortized conformer generation, and molecular Boltzmann distributions.


UniDB: A Unified Diffusion Bridge Framework via Stochastic Optimal Control

Zhu, Kaizhen, Pan, Mokai, Ma, Yuexin, Fu, Yanwei, Yu, Jingyi, Wang, Jingya, Shi, Ye

arXiv.org Artificial Intelligence

Recent advances in diffusion bridge models leverage Doob's $h$-transform to establish fixed endpoints between distributions, demonstrating promising results in image translation and restoration tasks. However, these approaches frequently produce blurred or excessively smoothed image details and lack a comprehensive theoretical foundation to explain these shortcomings. To address these limitations, we propose UniDB, a unified framework for diffusion bridges based on Stochastic Optimal Control (SOC). UniDB formulates the problem through an SOC-based optimization and derives a closed-form solution for the optimal controller, thereby unifying and generalizing existing diffusion bridge models. We demonstrate that existing diffusion bridges employing Doob's $h$-transform constitute a special case of our framework, emerging when the terminal penalty coefficient in the SOC cost function tends to infinity. By incorporating a tunable terminal penalty coefficient, UniDB achieves an optimal balance between control costs and terminal penalties, substantially improving detail preservation and output quality. Notably, UniDB seamlessly integrates with existing diffusion bridge models, requiring only minimal code modifications. Extensive experiments across diverse image restoration tasks validate the superiority and adaptability of the proposed framework. Our code is available at https://github.com/UniDB-SOC/UniDB/.


A Taxonomy of Loss Functions for Stochastic Optimal Control

Domingo-Enrich, Carles

arXiv.org Machine Learning

Stochastic optimal control (SOC) aims to direct the behavior of noisy systems and has widespread applications in science, engineering, and artificial intelligence. In particular, reward fine-tuning of diffusion and flow matching models and sampling from unnormalized methods can be recast as SOC problems. A recent work has introduced Adjoint Matching (Domingo-Enrich et al., 2024), a loss function for SOC problems that vastly outperforms existing loss functions in the reward fine-tuning setup. The goal of this work is to clarify the connections between all the existing (and some new) SOC loss functions. Namely, we show that SOC loss functions can be grouped into classes that share the same gradient in expectation, which means that their optimization landscape is the same; they only differ in their gradient variance. We perform simple SOC experiments to understand the strengths and weaknesses of different loss functions.


A Simulation-Free Deep Learning Approach to Stochastic Optimal Control

Hua, Mengjian, Laurière, Matthieu, Vanden-Eijnden, Eric

arXiv.org Artificial Intelligence

We propose a simulation-free algorithm for the solution of generic problems in stochastic optimal control (SOC). Unlike existing methods, our approach does not require the solution of an adjoint problem, but rather leverages Girsanov theorem to directly calculate the gradient of the SOC objective on-policy. This allows us to speed up the optimization of control policies parameterized by neural networks since it completely avoids the expensive back-propagation step through stochastic differential equations (SDEs) used in the Neural SDE framework. In particular, it enables us to solve SOC problems in high dimension and on long time horizons. We demonstrate the efficiency of our approach in various domains of applications, including standard stochastic optimal control problems, sampling from unnormalized distributions via construction of a Schr\"odinger-F\"ollmer process, and fine-tuning of pre-trained diffusion models. In all cases our method is shown to outperform the existing methods in both the computing time and memory efficiency.


Neural optimal controller for stochastic systems via pathwise HJB operator

Jiao, Zhe, Luo, Xiaoyan, Yi, Xinlei

arXiv.org Artificial Intelligence

The aim of this work is to develop deep learning-based algorithms for high-dimensional stochastic control problems based on physics-informed learning and dynamic programming. Unlike classical deep learning-based methods relying on a probabilistic representation of the solution to the Hamilton--Jacobi--Bellman (HJB) equation, we introduce a pathwise operator associated with the HJB equation so that we can define a problem of physics-informed learning. According to whether the optimal control has an explicit representation, two numerical methods are proposed to solve the physics-informed learning problem. We provide an error analysis on how the truncation, approximation and optimization errors affect the accuracy of these methods. Numerical results on various applications are presented to illustrate the performance of the proposed algorithms.