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DOE OSTI2025

Efficient Neural Network Approaches for Conditional Optimal Transport with Applications in Bayesian Inference

In this work, we present two neural network approaches that approximate the solutions of static and dynamic conditional optimal transport (COT) problems. Both approaches enable conditional sampling and conditional density estimation, which are core tasks in Bayesian inference—particularly in the simulation-based (“likelihood-free”) setting. Our methods represent the target conditional distribution as a transformation of a tractable reference distribution. Obtaining such a transformation, chosen here to be an approximation of the COT map, is computationally challenging even in moderate dimensions. To improve scalability, our numerical algorithms use neural networks to parameterize candidate maps and further exploit the structure of the COT problem. Our static approach approximates the map as the gradient of a partially input convex neural network. It uses a novel numerical implementation to increase computational efficiency compared to state-of-the-art alternatives. Our dynamic approach approximates the conditional optimal transport via the flow map of a regularized neural ODE; compared to the static approach, it is slower to train but offers more modeling choices and can lead to faster sampling. We demonstrate both algorithms numerically, comparing them with competing state-of-the-art approaches, using benchmark datasets and simulation-based Bayesian inverse problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Optimal Power Management for Large-Scale Battery Energy Storage Systems via Bayesian Inference

Large-scale battery energy storage systems (BESS) have found ever-increasing use across industry and society to accelerate clean energy transition and improve energy supply reliability and resilience. However, their optimal power management poses significant challenges: the underlying high-dimensional nonlinear nonconvex optimization lacks computational tractability in real-world implementation, and the uncertainty of the exogenous power demand makes exact optimization difficult. This paper presents a new solution framework to address these bottlenecks. The solution pivots on introducing power-sharing ratios to specify each cell’s power quota from the output power demand. To find the optimal power-sharing ratios, we formulate a nonlinear model predictive control (NMPC) problem to achieve power-loss-minimizing BESS operation while complying with safety, cell balancing, and power supply-demand constraints. We then propose a parameterized control policy for the power-sharing ratios, which utilizes only three parameters, to reduce the computational demand in solving the NMPC problem. This policy parameterization allows us to translate the NMPC problem into a Bayesian inference problem for the sake of 1) computational tractability, and 2) overcoming the nonconvexity of the optimization problem. We leverage the ensemble Kalman inversion technique to solve the parameter estimation problem. Concurrently, a low-level control loop is developed to seamlessly integrate our proposed approach with the BESS to ensure practical implementation. This low-level controller receives the optimal power-sharing ratios, generates output power references for the cells, and maintains a balance between power supply and demand despite uncertainty in output power. We conduct extensive simulations and experiments on a 20-cell prototype to validate the proposed approach.

Battery energy storage systems (BESSs)↗
DOE OSTI2021

Reinforcement learning in discrete action space applied to inverse defect design

Abstract Reinforcement learning (RL) algorithms that include Monte Carlo Tree Search (MCTS) have found tremendous success in computer games such as Go, Shiga and Chess. Such learning algorithms have demonstrated super-human capabilities in navigating through an exhaustive discrete action search space. Motivated by their success in computer games, we demonstrate that RL can be applied to inverse materials design problems. We deploy RL for a representative case of the optimal atomic scale inverse design of extended defects via rearrangement of chalcogen (e.g. S) vacancies in 2D transition metal dichalcogenides (e.g. MoS 2 ). These defect rearrangements and their dynamics are important from the perspective of tunable phase transition in 2D materials i.e. 2H (semi-conducting) to 1T (metallic) in MoS 2 . We demonstrate the ability of MCTS interfaced with a reactive molecular dynamics simulator to efficiently sample the defect phase space and perform inverse design—starting from randomly distributed S vacancies, the optimal defect rearrangement of defects corresponds a line defect of S vacancies. We compare MCTS performance with evolutionary optimization i.e. genetic algorithms and show that MCTS converges to a better optimal solution (lower objective) and in fewer evaluations compared to GA. We also comprehensively evaluate and discuss the effect of MCTS hyperparameters on the convergence to solution. Overall, our study demonstrates the effectives of using RL approaches that operate in discrete action space for inverse defect design problems.

42 ENGINEERING↗
DOE OSTI2018

Extreme-Scale Bayesian Inference for Uncertainty Quantification of Complex Simulations

Uncertainty quantification (UQ)—that is, quantifying uncertainties in complex mathematical models and their large-scale computational implementations—is widely viewed as one of the outstanding challenges facing the field of CS&E over the coming decade. The EUREKA project set to address the most difficult class of UQ problems: those for which both the underlying PDE model as well as the uncertain parameters are of extreme scale. In the project we worked on these extreme-scale challenges in the following four areas: 1. Scalable parallel algorithms for sampling and characterizing the posterior distribution that exploit the structure of the underlying PDEs and parameter-to-observable map. These include structure-exploiting versions of the randomized maximum likelihood method, which aims to overcome the intractability of employing conventional MCMC methods for solving extreme-scale Bayesian inversion problems by appealing to and adapting ideas from large-scale PDE-constrained optimization, which have been very successful at exploring high-dimensional spaces. 2. Scalable parallel algorithms for construction of prior and likelihood functions based on learning methods and non-parametric density estimation. Constructing problem-specific priors remains a critical challenge in Bayesian inference, and more so in high dimensions. Another challenge is construction of likelihood functions that capture unmodeled couplings between observations and parameters. We will create parallel algorithms for non-parametric density estimation using high dimensional N-body methods and combine them with supervised learning techniques for the construction of priors and likelihood functions. 3. Bayesian inadequacy models, which augment physics models with stochastic models that represent their imperfections. The success of the Bayesian inference framework depends on the ability to represent the uncertainty due to imperfections of the mathematical model of the phenomena of interest. This is a central challenge in UQ, especially for large-scale models. We propose to develop the mathematical tools to address these challenges in the context of extreme-scale problems. 4. Parallel scalable algorithms for Bayesian optimal experimental design (OED). Bayesian inversion yields quantified uncertainties in the model parameters, which can be propagated forward through the model to yield uncertainty in outputs of interest. This opens the way for designing new experiments to reduce the uncertainties in the model parameters and model predictions. Such experimental design problems have been intractable for large-scale problems using conventional methods; we will create OED algorithms that exploit the structure of the PDE model and the parameter-to-output map to overcome these challenges. Parallel algorithms for these four problems were created, analyzed, prototyped, implemented, tuned, and scaled up for leading-edge supercomputers, including UT-Austin’s own 10 petaflops Stampede system, ANL’s Mira system, and ORNL’s Titan system. While our focus is on fundamental mathematical/computational methods and algorithms, we will assess our methods on model problems derived from several DOE mission applications, including multiscale mechanics and ice sheet dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Variational Dirichlet Blur Kernel Estimation

Blind image deconvolution involves two key objectives: 1) latent image and 2) blur estimation. For latent image estimation, we propose a fast deconvolution algorithm, which uses an image prior of nondimensional Gaussianity measure to enforce sparsity and an undetermined boundary condition methodology to reduce boundary artifacts. For blur estimation, a linear inverse problem with normalization and nonnegative constraints must be solved. However, the normalization constraint is ignored in many blind image deblurring methods, mainly because it makes the problem less tractable. In this paper, we show that the normalization constraint can be very naturally incorporated into the estimation process by using a Dirichlet distribution to approximate the posterior distribution of the blur. Making use of variational Dirichlet approximation, we provide a blur posterior approximation that considers the uncertainty of the estimate and removes noise in the estimated kernel. Furthermore, experiments with synthetic and real data demonstrate that the proposed method is very competitive to the state-of-the-art blind image restoration methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

AutoTandemML: Active Learning Enhanced Tandem Neural Networks for Inverse Design Problems

Inverse design in science and engineering involves determining optimal design parameters that achieve desired performance outcomes, a process often hindered by the complexity and high dimensionality of design spaces, leading to significant computational costs. To tackle this challenge, we propose a novel hybrid approach that combines active learning with Tandem Neural Networks to enhance the efficiency and effectiveness of solving inverse design problems. Active learning allows to selectively sample the most informative data points, reducing the required dataset size without compromising accuracy. We investigate this approach using three benchmark problems: airfoil inverse design, photonic surface inverse design, and scalar boundary condition reconstruction in diffusion partial differential equations. We demonstrate that integrating active learning with Tandem Neural Networks outperforms standard approaches across the benchmark suite, achieving better accuracy with fewer training samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A hybrid data-driven and model-based approach for computationally efficient stochastic unit commitment and economic dispatch under wind and solar uncertainty

Stochastic unit commitment (UC) and economic dispatch (ED) are imperative in dealing with uncertainty in renewable forecast for power system operation and planning such that the overall expected production cost is minimized over the planning horizon. However, accurate calculation of the expected production cost requires assessment of a very large number of different scenarios of uncertain renewable resources, such as solar and wind, which is practically infeasible to simulate in real time. This article proposes a hybrid datadriven and physics-based model-predictive paradigm to efficiently solve for stochastic unit commitment and economic dispatch considering uncertainty in wind and solar power forecasts. Here, the novelty of the approach lies in decoupling the production cost estimation from the unit commitment and economic dispatch optimization problems under uncertainty without compromising on the fidelity of the solutions. A data-driven machine learning model is first developed to predict the mean optimal production cost. A physics-based inverse problem is then solved to get the stochastic UC and ED profiles from the expected cost. The presented approach considers, for the first time, solar uncertainty in UC/ED determination and enables efficient and accurate propagation of wind and solar uncertainty to estimate the statistics of the production cost. The effectiveness of the developed approach is demonstrated systematically on a stylized RTS-GMLC single-node system. The overall framework predicts the expected cost 62.5% more accurately than the existing state-of-the-art, on unforeseen days during the entire year, and yields, for the first time, the associated physically consistent UC and ED profiles. The solutions are also shown to be flexible in providing adequate daily reserves to address any statistical deviations from probabilistic power forecasts. The computational time associated with the presented method is only about 10 s compared to over 24 h needed for a conventional stochastic UC/ED determination under uncertainty on an Intel Core i9 processor with 32 GB of RAM.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

DiaMonD: An Integrated Multifaceted Approach to Mathematics at the Interfaces of Data, Models, and Decisions

DiaMonD is a multi-institutional DOE MMICC effort that aims to address the challenges of end-to-end, data-to-decisions modeling and simulation for complex computational science and engineering problems in a unified, systematic, and integrated fashion. Institutions involved are Colorado State, Florida State, Los Alamos, MIT, Oak Ridge, Stanford, and UT-Austin. The goals of DiaMonD are (1) to develop advanced mathematical methods and analysis for multimodel, multiphysics, multiscale model problems driven by frontier DOE applications, including those in subsurface energy and environmental flows, materials for energy storage and conversion, and ice sheet dynamics; (2) to create theory and algorithms for integrated inversion, optimization, and uncertainty quantification for these complex problems; and (3) to disseminate the philosophy of an integrated end-to-end, data-to-decisions approach to modeling and simulation of complex problems to the broader applied math and computational science communities through workshops and other outreach.

42 ENGINEERING↗
DOE OSTI2021

Inverse Biot–Savart Optimization for Superconducting Accelerator Magnets

Superconducting (SC) magnets for accelerator concepts are often synthesized by numerically optimizing magnetic field waveforms, a process that requires a subsequent solution of a constrained inverse problem to identify suitable SC magnet windings. When the desired field distribution is intuitive, the inverse process is facilitated by seeding preconceived coil distributions into design optimization methods for refinement. With more complex magnetic field distributions, an initial design may be unknown, and topology optimization tools are required to synthesize current distributions without a priori guidance from a subject matter expert. In this work, we develop a constrained inverse Biot-Savart topology optimization methodology that synthesizes optimal distributions of current density in racetrack-like SC coils. The problem structure is exploited through a computationally efficient quadratic programming formulation, and the method is applied to recently published magnetic field waveforms for a recirculating proton phase shifter, a proton therapy gantry, and dipole magnets with sharp field transitions. The method and results herein identify novel winding configurations that can help magnet designers bring accelerator concepts to fruition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Convolutional Neural Network Surrogate Models for the Mechanical Properties of Periodic Structures

The work in this paper describes neural network surrogate models for calculating the effective mechanical properties of a periodic composites. The models achieve good accuracy even when only provided with training data sampling a small portion of the design space. As an example, the surrogate models are applied to solving the inverse design problem of finding structures with optimal mechanical properties. The surrogate models are sufficiently accurate to recover optimal solutions in general agreement with established topology optimization methods. However, improvements will be required to develop robust, efficient neural network-based surrogate models and several directions for future research are highlighted here.

42 ENGINEERING↗
DOE OSTI2018

Problem of Identification of Phase Transformation Models Used in Simulations of Steels Processing

Accuracy of phase transformation models depends on the correctness of coefficients evaluation, adequate to the investigated material. Dilatometric tests combined with the inverse analysis are used to perform identification. Since the problem is nonlinear, analytical approach is not possible and the inverse solution is transferred into the optimization task. It leads to difficulties typical for optimization of multivariable function such as local minima and lack of proof of the uniqueness. The problem of the effectiveness and uniqueness of the inverse algorithms used for identification of phase transformation models for steels was investigated for two models. The first was a modified JMAK (Johnson–Mehl–Avrami–Kolmogorov) equation. The second was an upgrade of the Leblond equation, in which second-order derivative of the volume fraction with respect to time was introduced. In classical identification, the result for one transformation depends on the coefficients for the remaining transformations and optimization has to be performed several times until the compatibility between transformations is reached. To avoid encountered problems, complex optimization simultaneously for all coefficients in the models was performed. This approach was based on nature-inspired optimization techniques. Models with identified coefficients for various steels were validated in simulations of industrial processes of laminar cooling and continuous annealing of strips.

36 MATERIALS SCIENCE↗
DOE OSTI2017

On domain symmetry and its use in homogenization

The present study focuses on solving partial differential equations in domains exhibiting symmetries and periodic boundary conditions for the purpose of homogenization. We show in a systematic manner how the symmetry can be exploited to significantly reduce the complexity of the problem and the computational burden. This is especially relevant in inverse problems, when one needs to solve the partial differential equation (the primal problem) many times in an optimization algorithm. The main motivation of our study is inverse homogenization used to design architected composite materials with novel properties which are being fabricated at ever increasing rates thanks to recent advances in additive manufacturing. For example, one may optimize the morphology of a two-phase composite unit cell to achieve isotropic homogenized properties with maximal bulk modulus and minimal Poisson ratio. Typically, the isotropy is enforced by applying constraints to the optimization problem. However, in two dimensions, one can alternatively optimize the morphology of an equilateral triangle and then rotate and reflect the triangle to form a space filling D 3 symmetric hexagonal unit cell that necessarily exhibits isotropic homogenized properties. One can further use this D 3 symmetry to reduce the computational expense by performing the “unit strain” periodic boundary condition simulations on the single triangle symmetry sector rather than the six fold larger hexagon. In this paper we use group representation theory to derive the necessary periodic boundary conditions on the symmetry sectors of unit cells. The developments are done in a general setting, and specialized to the two-dimensional dihedral symmetries of the abelian D 2 , i.e. orthotropic, square unit cell and nonabelian D 3 , i.e. trigonal, hexagon unit cell. We then demonstrate how this theory can be applied by evaluating the homogenized properties of a two-phase planar composite over the triangle symmetry sector of a D 3 symmetric hexagonal unit cell.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Generalized Stress Inversion Approach With Application to Residual Stress Estimation

In this work develop a generalized stress inversion technique (or the generalized inversion method) capable of recovering stresses in linear elastic bodies subjected to arbitrary cuts. Specifically, given a set of displacement measurements found experimentally from digital image correlation (DIC), we formulate a stress estimation inverse problem as a partial differential equation-constrained optimization problem. We use gradient-based optimization methods, and we accordingly derive the necessary gradient and Hessian information in a matrix-free form to allow for parallel, large-scale operations. By using a combination of finite elements, DIC, and a matrix-free optimization framework, the generalized inversion method can be used on any arbitrary geometry, provided that the DIC camera can view a sufficient part of the surface. We present numerical simulations and experiments, and we demonstrate that the generalized inversion method can be applied to estimate residual stress.

42 ENGINEERING↗
DOE OSTI2018

Optimal structure and parameter learning of Ising models

Reconstruction of the structure and parameters of an Ising model from binary samples is a problem of practical importance in a variety of disciplines, ranging from statistical physics and computational biology to image processing and machine learning. The focus of the research community shifted toward developing universal reconstruction algorithms that are both computationally efficient and require the minimal amount of expensive data. Here, we introduce a new method, interaction screening, which accurately estimates model parameters using local optimization problems. The algorithm provably achieves perfect graph structure recovery with an information-theoretically optimal number of samples, notably in the low-temperature regime, which is known to be the hardest for learning. Here, the efficacy of interaction screening is assessed through extensive numerical tests on synthetic Ising models of various topologies with different types of interactions, as well as on real data produced by a D-Wave quantum computer. Finally, this study shows that the interaction screening method is an exact, tractable, and optimal technique that universally solves the inverse Ising problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Parallel multiple-chain DRAM MCMC for large-scale geosteering inversion and uncertainty quantification

Geosteering is the proactive control of a wellbore placement based on the downhole measurements, aiming at maximizing economic production from the well. We report the recent development of azimuthal resistivity logging-whiledrilling (LWD) tools have a much larger depth of detection, thus sets higher demands for geosteering inversion as more unknown parameters need to be taken into account in the earth model to be inverted. For complicated nonlinear problems, traditional deterministic inversion methods are more likely to be trapped near local optima. In general, Markov chain Monte Carlo (MCMC) inversion methods are more capable of finding the global optimal solution and providing additional uncertainty analyses by sampling from the target distribution. However, MCMC methods usually have the problem of slow convergence. Even though optimization methods like delayed rejection (DR) and adaptive Metropolis (AM) were proposed to speed up the convergence, using MCMC methods to solve geosteering inversion problems may still incur unacceptable time cost. To reduce the sampling cost of MCMC methods, we use parallel multiple-chain DRAM MCMC methods to solve geosteering inverse problems and estimate the corresponding uncertainty. A clustering method, density-based spatial clustering of applications with noise (DBSCAN), is applied to select the best solution among many results. Lastly, the simulation results show that running many relatively short MCMC chains for one problem can obtain a similar result as running a long single chain. Besides, avoiding communications between multiple Markov chains during the sampling process yields almost linear scalability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enabling Hyper-Differential Sensitivity Analysis for Ill-Posed Inverse Problems

Inverse problems constrained by partial differential equations (PDEs) play a critical role in model development and calibration. In many applications, there are multiple uncertain parameters in a model that must be estimated. However, high dimensionality of the parameters and computational complexity of the PDE solves make such problems challenging. A common approach is to reduce the dimension by fixing some parameters (which we will call auxiliary parameters) to a best estimate and use techniques from PDE-constrained optimization to estimate the other parameters. In this article, hyper-differential sensitivity analysis (HDSA) is used to assess the sensitivity of the solution of the PDE-constrained optimization problem to changes in the auxiliary parameters. Foundational assumptions for HDSA require satisfaction of the optimality conditions which are not always practically feasible as a result of ill-posedness in the inverse problem. Here we introduce novel theoretical and computational approaches to justify and enable HDSA for ill-posed inverse problems by projecting the sensitivities on likelihood informed subspaces and defining a posteriori updates. Our proposed framework is demonstrated on a nonlinear multiphysics inverse problem motivated by estimation of spatially heterogeneous material properties in the presence of spatially distributed parametric modeling uncertainties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Dual Representations and H ∞ -Optimal Control of Partial Differential Equations

We consider H ∞ -optimal state-feedback control of the class of linear Partial Differential Equations (PDEs) which admit a Partial Integral Equation (PIE) representation. While linear matrix inequalities are commonly used for optimal control of Ordinary Differential Equations (ODEs), the absence of a universal state-space representation and suitable dual form prevents such methods from being applied to optimal control of PDEs. Specifically, for ODEs, the controller synthesis problem is defined in state-space, and duality is used to resolve the bilinearity of that synthesis problem. Recently, the PIE representation was proposed as a universal state-space representation for linear PDE systems. In this paper, we show that any PDE system represented by a PIE admits a dual PIE with identical stability and I/O properties. This result allows us to reformulate the stabilizing and optimal state-feedback control problems as convex optimization over the cone of positive Partial Integral (PI) operators. Operator inversion formulae then allow us to construct feedback gains for the original PDE system. The results are verified through application to several canonical problems in optimal control of PDEs and indicate the resulting bounds on H ∞ norm are not conservative.

42 ENGINEERING↗
DOE OSTI2022

Multi-variance replica exchange SGMCMC for inverse and forward problems via Bayesian PINN

Physics-informed neural network (PINN) has been successfully applied in solving a variety of nonlinear non-convex forward and inverse problems. However, the training is challenging because of the non-convex loss functions and the multiple optima in the Bayesian inverse problem. In this work, we propose a multi-variance replica exchange stochastic gradient Langevin dynamics method to tackle the challenge of the multiple local optima in the optimization and the challenge of the multiple modal posterior distribution in the inverse problem. Replica exchange methods are capable of escaping from the local traps and accelerating the convergence; two chains with different temperatures are designed where the low temperature chain aims for the local convergence, and the target of the high temperature chain is to travel globally and explore the whole loss function entropy landscape. However, it may not be efficient to solve mathematical inversion problems by using the vanilla replica method directly since the method doubles the computational cost in evaluating the forward solvers (likelihood functions) in the two chains. To address this issue, we propose to make different assumptions on the energy function estimation and this facilities one to use solvers of different fidelities in the likelihood function evaluation. More precisely, one can use a solver with low fidelity in the high temperature chain while using a solver with high fidelity in the low temperature chain. Our proposed method significantly lowers the computational cost in the high temperature chain, meanwhile preserving the accuracy and converging very fast. Here we give an unbiased estimate of the swapping rate and give an estimation of the discretization error of the scheme. To verify our idea, we design and solve four inverse problems which have multiple modes. The proposed method is also employed to train the Bayesian PINN to solve the forward and inverse problems; faster and more accurate convergence has been observed when compared to the stochastic gradient Langevin dynamics (SGLD) method and vanilla replica exchange methods.

97 MATHEMATICS AND COMPUTING↗