Guan-Horng Liu

Guan-Horng Liu, Tianrong Chen, Oswin So et al. · mit

Mean-Field Game (MFG) serves as a crucial mathematical framework in modeling the collective behavior of individual agents interacting stochastically with a large population. In this work, we aim at solving a challenging class of MFGs in which the differentiability of these interacting preferences may not be available to the solver, and the population is urged to converge exactly to some desired distribution. These setups are, despite being well-motivated for practical purposes, complicated enough to paralyze most (deep) numerical solvers. Nevertheless, we show that Schrödinger Bridge - as an entropy-regularized optimal transport model - can be generalized to accepting mean-field structures, hence solving these MFGs. This is achieved via the application of Forward-Backward Stochastic Differential Equations theory, which, intriguingly, leads to a computational framework with a similar structure to Temporal Difference learning. As such, it opens up novel algorithmic connections to Deep Reinforcement Learning that we leverage to facilitate practical training. We show that our proposed objective function provides necessary and sufficient conditions to the mean-field problem. Our method, named Deep Generalized Schrödinger Bridge (DeepGSB), not only outperforms prior methods in solving classical population navigation MFGs, but is also capable of solving 1000-dimensional opinion depolarization, setting a new state-of-the-art numerical solver for high-dimensional MFGs. Our code will be made available at https://github.com/ghliu/DeepGSB.

Guan-Horng Liu, Yaron Lipman, Maximilian Nickel et al.

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 Schrödinger Bridge (GSB), appears prevalently in many scientific areas both within and without machine learning. We propose Generalized Schrödinger 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 better 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. Code available at https://github.com/facebookresearch/generalized-schrodinger-bridge-matching

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou et al.

Modern successes of diffusion models in learning complex, high-dimensional data distributions are attributed, in part, to their capability to construct diffusion processes with analytic transition kernels and score functions. The tractability results in a simulation-free framework with stable regression losses, from which reversed, generative processes can be learned at scale. However, when data is confined to a constrained set as opposed to a standard Euclidean space, these desirable characteristics appear to be lost based on prior attempts. In this work, we propose Mirror Diffusion Models (MDM), a new class of diffusion models that generate data on convex constrained sets without losing any tractability. This is achieved by learning diffusion processes in a dual space constructed from a mirror map, which, crucially, is a standard Euclidean space. We derive efficient computation of mirror maps for popular constrained sets, such as simplices and $\ell_2$-balls, showing significantly improved performance of MDM over existing methods. For safety and privacy purposes, we also explore constrained sets as a new mechanism to embed invisible but quantitative information (i.e., watermarks) in generated data, for which MDM serves as a compelling approach. Our work brings new algorithmic opportunities for learning tractable diffusion on complex domains. Our code is available at https://github.com/ghliu/mdm

Guan-Horng Liu, Arash Vahdat, De-An Huang et al.

We propose Image-to-Image Schrödinger Bridge (I$^2$SB), a new class of conditional diffusion models that directly learn the nonlinear diffusion processes between two given distributions. These diffusion bridges are particularly useful for image restoration, as the degraded images are structurally informative priors for reconstructing the clean images. I$^2$SB belongs to a tractable class of Schrödinger bridge, the nonlinear extension to score-based models, whose marginal distributions can be computed analytically given boundary pairs. This results in a simulation-free framework for nonlinear diffusions, where the I$^2$SB training becomes scalable by adopting practical techniques used in standard diffusion models. We validate I$^2$SB in solving various image restoration tasks, including inpainting, super-resolution, deblurring, and JPEG restoration on ImageNet 256x256 and show that I$^2$SB surpasses standard conditional diffusion models with more interpretable generative processes. Moreover, I$^2$SB matches the performance of inverse methods that additionally require the knowledge of the corruption operators. Our work opens up new algorithmic opportunities for developing efficient nonlinear diffusion models on a large scale. scale. Project page and codes: https://i2sb.github.io/

Sascha Diefenbacher, Guan-Horng Liu, Vinicius Mikuni et al.

Machine learning-based unfolding has enabled unbinned and high-dimensional differential cross section measurements. Two main approaches have emerged in this research area: one based on discriminative models and one based on generative models. The main advantage of discriminative models is that they learn a small correction to a starting simulation while generative models scale better to regions of phase space with little data. We propose to use Schroedinger Bridges and diffusion models to create SBUnfold, an unfolding approach that combines the strengths of both discriminative and generative models. The key feature of SBUnfold is that its generative model maps one set of events into another without having to go through a known probability density as is the case for normalizing flows and standard diffusion models. We show that SBUnfold achieves excellent performance compared to state of the art methods on a synthetic Z+jets dataset.

Tianrong Chen, Guan-Horng Liu, Molei Tao et al.

It is a crucial challenge to reconstruct population dynamics using unlabeled samples from distributions at coarse time intervals. Recent approaches such as flow-based models or Schrödinger Bridge (SB) models have demonstrated appealing performance, yet the inferred sample trajectories either fail to account for the underlying stochasticity or are $\underline{D}$eep $\underline{M}$omentum Multi-Marginal $\underline{S}$chrödinger $\underline{B}$ridge(DMSB), a novel computational framework that learns the smooth measure-valued spline for stochastic systems that satisfy position marginal constraints across time. By tailoring the celebrated Bregman Iteration and extending the Iteration Proportional Fitting to phase space, we manage to handle high-dimensional multi-marginal trajectory inference tasks efficiently. Our algorithm outperforms baselines significantly, as evidenced by experiments for synthetic datasets and a real-world single-cell RNA sequence dataset. Additionally, the proposed approach can reasonably reconstruct the evolution of velocity distribution, from position snapshots only, when there is a ground truth velocity that is nevertheless inaccessible.

Valentin De Bortoli, Guan-Horng Liu, Tianrong Chen et al.

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.

Oswin So, Brian Karrer, Chuchu Fan et al. · mit

Computation methods for solving entropy-regularized reward optimization -- a class of problems widely used for fine-tuning generative models -- have advanced rapidly. Among those, Adjoint Matching (AM, Domingo-Enrich et al., 2025) has proven highly effective in continuous state spaces with differentiable rewards. Transferring these practical successes to discrete generative modeling, however, remains particularly challenging and largely unexplored, mainly due to the drastic shift in generative model classes to discrete state spaces, which are nowhere differentiable. In this work, we propose Discrete Adjoint Matching (DAM) -- a discrete variant of AM for fine-tuning discrete generative models characterized by Continuous-Time Markov Chains, such as diffusion-based large language models. The core of DAM is the introduction of discrete adjoint-an estimator of the optimal solution to the original problem but formulated on discrete domains-from which standard matching frameworks can be applied. This is derived via a purely statistical standpoint, in contrast to the control-theoretic viewpoint in AM, thereby opening up new algorithmic opportunities for general adjoint-based estimators. We showcase DAM's effectiveness on synthetic and mathematical reasoning tasks.

Aaron Havens, Benjamin Kurt Miller, Bing Yan et al. · baidu, cmu

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

Yuchen Zhu, Wei Guo, Jaemoo Choi et al. · gatech

We study the problem of learning a neural sampler to generate samples from discrete state spaces where the target probability mass function $π\propto\mathrm{e}^{-U}$ is known up to a normalizing constant, which is an important task in fields such as statistical physics, machine learning, combinatorial optimization, etc. To better address this challenging task when the state space has a large cardinality and the distribution is multi-modal, we propose $\textbf{M}$asked $\textbf{D}$iffusion $\textbf{N}$eural $\textbf{S}$ampler ($\textbf{MDNS}$), a novel framework for training discrete neural samplers by aligning two path measures through a family of learning objectives, theoretically grounded in the stochastic optimal control of the continuous-time Markov chains. We validate the efficiency and scalability of MDNS through extensive experiments on various distributions with distinct statistical properties, where MDNS learns to accurately sample from the target distributions despite the extremely high problem dimensions and outperforms other learning-based baselines by a large margin. A comprehensive study of ablations and extensions is also provided to demonstrate the efficacy and potential of the proposed framework. Our code is available at https://github.com/yuchen-zhu-zyc/MDNS.

Wei Guo, Yuchen Zhu, Xiaochen Du et al.

Learning discrete neural samplers is challenging due to the lack of gradients and combinatorial complexity. While stochastic optimal control (SOC) and Schrödinger bridge (SB) provide principled solutions, efficient SOC solvers like adjoint matching (AM), which excel in continuous domains, remain unexplored for discrete spaces. We bridge this gap by revealing that the core mechanism of AM is $\mathit{state}\text{-}\mathit{space~agnostic}$, and introduce $\mathbf{discrete~ASBS}$, a unified framework that extends AM and adjoint Schrödinger bridge sampler (ASBS) to discrete spaces. Theoretically, we analyze the optimality conditions of the discrete SB problem and its connection to SOC, identifying a necessary cyclic group structure on the state space to enable this extension. Empirically, discrete ASBS achieves competitive sample quality with significant advantages in training efficiency and scalability.

Tianrong Chen, Guan-Horng Liu, Evangelos A. Theodorou

Schrödinger Bridge (SB) is an entropy-regularized optimal transport problem that has received increasing attention in deep generative modeling for its mathematical flexibility compared to the Scored-based Generative Model (SGM). However, it remains unclear whether the optimization principle of SB relates to the modern training of deep generative models, which often rely on constructing log-likelihood objectives.This raises questions on the suitability of SB models as a principled alternative for generative applications. In this work, we present a novel computational framework for likelihood training of SB models grounded on Forward-Backward Stochastic Differential Equations Theory - a mathematical methodology appeared in stochastic optimal control that transforms the optimality condition of SB into a set of SDEs. Crucially, these SDEs can be used to construct the likelihood objectives for SB that, surprisingly, generalizes the ones for SGM as special cases. This leads to a new optimization principle that inherits the same SB optimality yet without losing applications of modern generative training techniques, and we show that the resulting training algorithm achieves comparable results on generating realistic images on MNIST, CelebA, and CIFAR10. Our code is available at https://github.com/ghliu/SB-FBSDE.

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou

We propose a novel second-order optimization framework for training the emerging deep continuous-time models, specifically the Neural Ordinary Differential Equations (Neural ODEs). Since their training already involves expensive gradient computation by solving a backward ODE, deriving efficient second-order methods becomes highly nontrivial. Nevertheless, inspired by the recent Optimal Control (OC) interpretation of training deep networks, we show that a specific continuous-time OC methodology, called Differential Programming, can be adopted to derive backward ODEs for higher-order derivatives at the same O(1) memory cost. We further explore a low-rank representation of the second-order derivatives and show that it leads to efficient preconditioned updates with the aid of Kronecker-based factorization. The resulting method -- named SNOpt -- converges much faster than first-order baselines in wall-clock time, and the improvement remains consistent across various applications, e.g. image classification, generative flow, and time-series prediction. Our framework also enables direct architecture optimization, such as the integration time of Neural ODEs, with second-order feedback policies, strengthening the OC perspective as a principled tool of analyzing optimization in deep learning. Our code is available at https://github.com/ghliu/snopt.

Byoungwoo Park, Juho Lee, Guan-Horng Liu

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.

Jaemoo Choi, Yongxin Chen, Molei Tao et al.

Recently, there has been significant progress in learning-based diffusion samplers, which aim to sample from a given unnormalized density. These methods typically follow one of two paradigms: (i) formulating sampling as an unbiased stochastic optimal control (SOC) problem using a canonical reference process, or (ii) refining annealed path measures through importance-weighted sampling. Although annealing approaches have advantages in guiding samples toward high-density regions, reliance on importance sampling leads to high variance and limited scalability in practice. In this paper, we introduce the \textbf{Non-equilibrium Annealed Adjoint Sampler (NAAS)}, a novel SOC-based diffusion sampler that leverages annealed reference dynamics without resorting to importance sampling. NAAS employs a lean adjoint system inspired by adjoint matching, enabling efficient and scalable training. We demonstrate the effectiveness of our approach across a range of tasks, including sampling from classical energy landscapes and molecular Boltzmann distribution.

Chenru Duan, Guan-Horng Liu, Yuanqi Du et al.

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 0.053Å 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 that the remarkable accuracy and rapid inference of React-OT will be highly useful when integrated with the current high-throughput TS search workflow. This integration will facilitate the exploration of chemical reactions with unknown mechanisms.

Guan-Horng Liu, Jaemoo Choi, Yongxin Chen et al.

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.

Panagiotis Theodoropoulos, Augustinos D. Saravanos, Evangelos A. Theodorou et al.

Understanding complex systems by inferring trajectories from sparse sample snapshots is a fundamental challenge in a wide range of domains, e.g., single-cell biology, meteorology, and economics. Despite advancements in Bridge and Flow matching frameworks, current methodologies rely on pairwise interpolation between adjacent snapshots. This hinders their ability to capture long-range temporal dependencies and potentially affects the coherence of the inferred trajectories. To address these issues, we introduce \textbf{Momentum Multi-Marginal Schrödinger Bridge Matching (3MSBM)}, a novel matching framework that learns smooth measure-valued splines for stochastic systems that satisfy multiple positional constraints. This is achieved by lifting the dynamics to phase space and generalizing stochastic bridges to be conditioned on several points, forming a multi-marginal conditional stochastic optimal control problem. The underlying dynamics are then learned by minimizing a variational objective, having fixed the path induced by the multi-marginal conditional bridge. As a matching approach, 3MSBM learns transport maps that preserve intermediate marginals throughout training, significantly improving convergence and scalability. Extensive experimentation in a series of real-world applications validates the superior performance of 3MSBM compared to existing methods in capturing complex dynamics with temporal dependencies, opening new avenues for training matching frameworks in multi-marginal settings.

Juno Nam, Bálint Máté, Artur P. Toshev et al.

Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular dynamics and miss thermodynamically relevant modes. Inspired by enhanced sampling, we encourage exploration by introducing a sequential bias along bespoke, information-rich, low-dimensional projections of atomic coordinates known as collective variables (CVs). We introduce a repulsive potential centered on the CVs from recent samples, which pushes future samples towards novel CV regions and effectively increases the temperature in the projected space. Our resulting method improves efficiency, mode discovery, enables the estimation of free energy differences, and retains independent sampling from the approximate Boltzmann distribution via reweighting by the bias. On standard peptide conformational sampling benchmarks, the method recovers diverse conformational states and accurate free energy profiles. We are the first to demonstrate reactive sampling using a diffusion-based sampler, capturing bond breaking and formation with universal interatomic potentials at near-first-principles accuracy. The approach resolves reactive energy landscapes at a fraction of the wall-clock time of standard sampling methods, advancing diffusion-based sampling towards practical use in molecular sciences.

Panagiotis Theodoropoulos, Nikolaos Komianos, Vincent Pacelli et al.

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 Schrödinger 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.

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou

Optimization of deep neural networks (DNNs) has been a driving force in the advancement of modern machine learning and artificial intelligence. With DNNs characterized by a prolonged sequence of nonlinear propagation, determining their optimal parameters given an objective naturally fits within the framework of Optimal Control Programming. Such an interpretation of DNNs as dynamical systems has proven crucial in offering a theoretical foundation for principled analysis from numerical equations to physics. In parallel to these theoretical pursuits, this paper focuses on an algorithmic perspective. Our motivated observation is the striking algorithmic resemblance between the Backpropagation algorithm for computing gradients in DNNs and the optimality conditions for dynamical systems, expressed through another backward process known as dynamic programming. Consolidating this connection, where Backpropagation admits a variational structure, solving an approximate dynamic programming up to the first-order expansion leads to a new class of optimization methods exploring higher-order expansions of the Bellman equation. The resulting optimizer, termed Optimal Control Theoretic Neural Optimizer (OCNOpt), enables rich algorithmic opportunities, including layer-wise feedback policies, game-theoretic applications, and higher-order training of continuous-time models such as Neural ODEs. Extensive experiments demonstrate that OCNOpt improves upon existing methods in robustness and efficiency while maintaining manageable computational complexity, paving new avenues for principled algorithmic design grounded in dynamical systems and optimal control theory.

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou

Generalized Schrödinger Bridges (GSBs) are a fundamental mathematical framework used to analyze the most likely particle evolution based on the principle of least action including kinetic and potential energy. In parallel to their well-established presence in the theoretical realms of quantum mechanics and optimal transport, this paper focuses on an algorithmic perspective, aiming to enhance practical usage. Our motivated observation is that transportation problems with the optimality structures delineated by GSBs are pervasive across various scientific domains, such as generative modeling in machine learning, mean-field games in stochastic control, and more. Exploring the intrinsic connection between the mathematical modeling of GSBs and the modern algorithmic characterization therefore presents a crucial, yet untapped, avenue. In this paper, we reinterpret GSBs as probabilistic models and demonstrate that, with a delicate mathematical tool known as the nonlinear Feynman-Kac lemma, rich algorithmic concepts, such as likelihoods, variational gaps, and temporal differences, emerge naturally from the optimality structures of GSBs. The resulting computational framework, driven by deep learning and neural networks, operates in a fully continuous state space (i.e., mesh-free) and satisfies distribution constraints, setting it apart from prior numerical solvers relying on spatial discretization or constraint relaxation. We demonstrate the efficacy of our method in generative modeling and mean-field games, highlighting its transformative applications at the intersection of mathematical modeling, stochastic process, control, and machine learning.

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou

The connection between training deep neural networks (DNNs) and optimal control theory (OCT) has attracted considerable attention as a principled tool of algorithmic design. Despite few attempts being made, they have been limited to architectures where the layer propagation resembles a Markovian dynamical system. This casts doubts on their flexibility to modern networks that heavily rely on non-Markovian dependencies between layers (e.g. skip connections in residual networks). In this work, we propose a novel dynamic game perspective by viewing each layer as a player in a dynamic game characterized by the DNN itself. Through this lens, different classes of optimizers can be seen as matching different types of Nash equilibria, depending on the implicit information structure of each (p)layer. The resulting method, called Dynamic Game Theoretic Neural Optimizer (DGNOpt), not only generalizes OCT-inspired optimizers to richer network class; it also motivates a new training principle by solving a multi-player cooperative game. DGNOpt shows convergence improvements over existing methods on image classification datasets with residual and inception networks. Our work marries strengths from both OCT and game theory, paving ways to new algorithmic opportunities from robust optimal control and bandit-based optimization.

Ziyi Wang, Oswin So, Jason Gibson et al.

In this paper, we provide a generalized framework for Variational Inference-Stochastic Optimal Control by using thenon-extensive Tsallis divergence. By incorporating the deformed exponential function into the optimality likelihood function, a novel Tsallis Variational Inference-Model Predictive Control algorithm is derived, which includes prior works such as Variational Inference-Model Predictive Control, Model Predictive PathIntegral Control, Cross Entropy Method, and Stein VariationalInference Model Predictive Control as special cases. The proposed algorithm allows for effective control of the cost/reward transform and is characterized by superior performance in terms of mean and variance reduction of the associated cost. The aforementioned features are supported by a theoretical and numerical analysis on the level of risk sensitivity of the proposed algorithm as well as simulation experiments on 5 different robotic systems with 3 different policy parameterizations.

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou

Connections between Deep Neural Networks (DNNs) training and optimal control theory has attracted considerable attention as a principled tool of algorithmic design. Differential Dynamic Programming (DDP) neural optimizer is a recently proposed method along this line. Despite its empirical success, the applicability has been limited to feedforward networks and whether such a trajectory-optimization inspired framework can be extended to modern architectures remains unclear. In this work, we derive a generalized DDP optimizer that accepts both residual connections and convolution layers. The resulting optimal control representation admits a game theoretic perspective, in which training residual networks can be interpreted as cooperative trajectory optimization on state-augmented dynamical systems. This Game Theoretic DDP (GT-DDP) optimizer enjoys the same theoretic connection in previous work, yet generates a much complex update rule that better leverages available information during network propagation. Evaluation on image classification datasets (e.g. MNIST and CIFAR100) shows an improvement in training convergence and variance reduction over existing methods. Our approach highlights the benefit gained from architecture-aware optimization.

Guan-Horng Liu, Tianrong Chen, Evangelos A. Theodorou

Interpretation of Deep Neural Networks (DNNs) training as an optimal control problem with nonlinear dynamical systems has received considerable attention recently, yet the algorithmic development remains relatively limited. In this work, we make an attempt along this line by reformulating the training procedure from the trajectory optimization perspective. We first show that most widely-used algorithms for training DNNs can be linked to the Differential Dynamic Programming (DDP), a celebrated second-order method rooted in the Approximate Dynamic Programming. In this vein, we propose a new class of optimizer, DDP Neural Optimizer (DDPNOpt), for training feedforward and convolution networks. DDPNOpt features layer-wise feedback policies which improve convergence and reduce sensitivity to hyper-parameter over existing methods. It outperforms other optimal-control inspired training methods in both convergence and complexity, and is competitive against state-of-the-art first and second order methods. We also observe DDPNOpt has surprising benefit in preventing gradient vanishing. Our work opens up new avenues for principled algorithmic design built upon the optimal control theory.

Guan-Horng Liu, Evangelos A. Theodorou

Attempts from different disciplines to provide a fundamental understanding of deep learning have advanced rapidly in recent years, yet a unified framework remains relatively limited. In this article, we provide one possible way to align existing branches of deep learning theory through the lens of dynamical system and optimal control. By viewing deep neural networks as discrete-time nonlinear dynamical systems, we can analyze how information propagates through layers using mean field theory. When optimization algorithms are further recast as controllers, the ultimate goal of training processes can be formulated as an optimal control problem. In addition, we can reveal convergence and generalization properties by studying the stochastic dynamics of optimization algorithms. This viewpoint features a wide range of theoretical study from information bottleneck to statistical physics. It also provides a principled way for hyper-parameter tuning when optimal control theory is introduced. Our framework fits nicely with supervised learning and can be extended to other learning problems, such as Bayesian learning, adversarial training, and specific forms of meta learning, without efforts. The review aims to shed lights on the importance of dynamics and optimal control when developing deep learning theory.

Guan-Horng Liu, Avinash Siravuru, Sai Prabhakar et al.

Multisensory polices are known to enhance both state estimation and target tracking. However, in the space of end-to-end sensorimotor control, this multi-sensor outlook has received limited attention. Moreover, systematic ways to make policies robust to partial sensor failure are not well explored. In this work, we propose a specific customization of Dropout, called \textit{Sensor Dropout}, to improve multisensory policy robustness and handle partial failure in the sensor-set. We also introduce an additional auxiliary loss on the policy network in order to reduce variance in the band of potential multi- and uni-sensory policies to reduce jerks during policy switching triggered by an abrupt sensor failure or deactivation/activation. Finally, through the visualization of gradients, we show that the learned policies are conditioned on the same latent states representation despite having diverse observations spaces - a hallmark of true sensor-fusion. Simulation results of the multisensory policy, as visualized in TORCS racing game, can be seen here: https://youtu.be/QAK2lcXjNZc.