Feedback Schrödinger Bridge Matching

Recent advancements in diffusion bridges for distribution transport problems have heavily relied on matching frameworks, yet existing methods often face a trade-off between scalability and access to optimal pairings during training. Fully unsupervised methods make minimal assumptions but incur high computational costs, limiting their practicality. On the other hand, imposing full supervision of the matching process with optimal pairings improves scalability, however, it can be infeasible in many applications. To strike a balance between scalability and minimal supervision, we introduce Feedback Schr\"odinger Bridge Matching (FSBM), a novel semi-supervised matching framework that incorporates a small portion (less than 8% of the entire dataset) of pre-aligned pairs as state feedback to guide the transport map of non coupled samples, thereby significantly improving efficiency. This is achieved by formulating a static Entropic Optimal Transport (EOT) problem with an additional term capturing the semi-supervised guidance. The generalized EOT objective is then recast into a dynamic formulation to leverage the scalability of matching frameworks. Extensive experiments demonstrate that FSBM accelerates training and enhances generalization by leveraging coupled pairs guidance, opening new avenues for training matching frameworks with partially aligned datasets.

MPPI-Generic: A CUDA Library for Stochastic Optimization

This paper introduces a new C++/CUDA library for GPU-accelerated stochastic optimization called MPPI-Generic. It provides implementations of Model Predictive Path Integral control, Tube-Model Predictive Path Integral Control, and Robust Model Predictive Path Integral Control, and allows for these algorithms to be used across many pre-existing dynamics models and cost functions. Furthermore, researchers can create their own dynamics models or cost functions following our API definitions without needing to change the actual Model Predictive Path Integral Control code. Finally, we compare computational performance to other popular implementations of Model Predictive Path Integral Control over a variety of GPUs to show the real-time capabilities our library can allow for. Library code can be found at: https://acdslab.github.io/mppi-generic-website/ .

Trivialized Momentum Facilitates Diffusion Generative Modeling on Lie Groups

The generative modeling of data on manifold is an important task, for which diffusion models in flat spaces typically need nontrivial adaptations. This article demonstrates how a technique called `trivialization' can transfer the effectiveness of diffusion models in Euclidean spaces to Lie groups. In particular, an auxiliary momentum variable was algorithmically introduced to help transport the position variable between data distribution and a fixed, easy-to-sample distribution. Normally, this would incur further difficulty for manifold data because momentum lives in a space that changes with the position. However, our trivialization technique creates to a new momentum variable that stays in a simple $\textbf{fixed vector space}$. This design, together with a manifold preserving integrator, simplifies implementation and avoids inaccuracies created by approximations such as projections to tangent space and manifold, which were typically used in prior work, hence facilitating generation with high-fidelity and efficiency. The resulting method achieves state-of-the-art performance on protein and RNA torsion angle generation and sophisticated torus datasets. We also, arguably for the first time, tackle the generation of data on high-dimensional Special Orthogonal and Unitary groups, the latter essential for quantum problems.

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions

Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternatively, many optimization algorithms have been developed to search for TSs computationally. Yet the cost of these algorithms driven by quantum chemistry methods (usually density functional theory) is still high, posing challenges for their applications in building large reaction networks for reaction exploration. Here we developed React-OT, an optimal transport approach for generating unique TS structures from reactants and products. React-OT generates highly accurate TS structures with a median structural root mean square deviation (RMSD) of 0.053{\AA} and median barrier height error of 1.06 kcal/mol requiring only 0.4 second per reaction. The RMSD and barrier height error is further improved by roughly 25% through pretraining React-OT on a large reaction dataset obtained with a lower level of theory, GFN2-xTB. We envision the great accuracy and fast inference of React-OT useful in targeting TSs when exploring chemical reactions with unknown mechanisms.

Quantum State Generation with Structure-Preserving Diffusion Model

This article considers the generative modeling of the states of quantum systems, and an approach based on denoising diffusion model is proposed. The key contribution is an algorithmic innovation that respects the physical nature of quantum states. More precisely, the commonly used density matrix representation of mixed-state has to be complex-valued Hermitian, positive semi-definite, and trace one. Generic diffusion models, or other generative methods, may not be able to generate data that strictly satisfy these structural constraints, even if all training data do. To develop a machine learning algorithm that has physics hard-wired in, we leverage the recent development of Mirror Diffusion Model and design a previously unconsidered mirror map, to enable strict structure-preserving generation. Both unconditional generation and conditional generation via classifier-free guidance are experimentally demonstrated efficacious, the latter even enabling the design of new quantum states when generated on unseen labels.

Low Frequency Sampling in Model Predictive Path Integral Control

Sampling-based model-predictive controllers have become a powerful optimization tool for planning and control problems in various challenging environments. In this paper, we show how the default choice of uncorrelated Gaussian distributions can be improved upon with the use of a colored noise distribution. Our choice of distribution allows for the emphasis on low frequency control signals, which can result in smoother and more exploratory samples. We use this frequency-based sampling distribution with Model Predictive Path Integral (MPPI) in both hardware and simulation experiments to show better or equal performance on systems with various speeds of input response.

Scaling Robust Optimization for Multi-Agent Robotic Systems: A Distributed Perspective

This paper presents a novel distributed robust optimization scheme for steering distributions of multi-agent systems under stochastic and deterministic uncertainty. Robust optimization is a subfield of optimization which aims in discovering an optimal solution that remains robustly feasible for all possible realizations of the problem parameters within a given uncertainty set. Such approaches would naturally constitute an ideal candidate for multi-robot control, where in addition to stochastic noise, there might be exogenous deterministic disturbances. Nevertheless, as these methods are usually associated with significantly high computational demands, their application to multi-agent robotics has remained limited. The scope of this work is to propose a scalable robust optimization framework that effectively addresses both types of uncertainties, while retaining computational efficiency and scalability. In this direction, we provide tractable approximations for robust constraints that are relevant in multi-robot settings. Subsequently, we demonstrate how computations can be distributed through an Alternating Direction Method of Multipliers (ADMM) approach towards achieving scalability and communication efficiency. Simulation results highlight the performance of the proposed algorithm in effectively handling both stochastic and deterministic uncertainty in multi-robot systems. The scalability of the method is also emphasized by showcasing tasks with up to 100 agents. The results of this work indicate the promise of blending robust optimization, distribution steering and distributed optimization towards achieving scalable, safe and robust multi-robot control.

Augmented Bridge Matching

Flow and bridge matching are a novel class of processes which encompass diffusion models. One of the main aspect of their increased flexibility is that these models can interpolate between arbitrary data distributions i.e. they generalize beyond generative modeling and can be applied to learning stochastic (and deterministic) processes of arbitrary transfer tasks between two given distributions. In this paper, we highlight that while flow and bridge matching processes preserve the information of the marginal distributions, they do \emph{not} necessarily preserve the coupling information unless additional, stronger optimality conditions are met. This can be problematic if one aims at preserving the original empirical pairing. We show that a simple modification of the matching process recovers this coupling by augmenting the velocity field (or drift) with the information of the initial sample point. Doing so, we lose the Markovian property of the process but preserve the coupling information between distributions. We illustrate the efficiency of our augmentation in learning mixture of image translation tasks.

Generative Modeling with Phase Stochastic Bridges

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in \textbf{phase space dynamics}, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

Generalized Schrödinger Bridge Matching

Modern distribution matching algorithms for training diffusion or flow models directly prescribe the time evolution of the marginal distributions between two boundary distributions. In this work, we consider a generalized distribution matching setup, where these marginals are only implicitly described as a solution to some task-specific objective function. The problem setup, known as the Generalized Schr\"odinger Bridge (GSB), appears prevalently in many scientific areas both within and without machine learning. We propose Generalized Schr\"odinger Bridge Matching (GSBM), a new matching algorithm inspired by recent advances, generalizing them beyond kinetic energy minimization and to account for task-specific state costs. We show that such a generalization can be cast as solving conditional stochastic optimal control, for which efficient variational approximations can be used, and further debiased with the aid of path integral theory. Compared to prior methods for solving GSB problems, our GSBM algorithm always preserves a feasible transport map between the boundary distributions throughout training, thereby enabling stable convergence and significantly improved scalability. We empirically validate our claims on an extensive suite of experimental setups, including crowd navigation, opinion depolarization, LiDAR manifolds, and image domain transfer. Our work brings new algorithmic opportunities for training diffusion models enhanced with task-specific optimality structures.