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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Chapter 6: Surrogate Model Guided Optimization Algorithms and Their Potential Use in Autonomous Experimentation

This chapter reviews the basics of derivative-free optimization methods based on surrogate models and outlines how these methods can straightforwardly be applied to autonomously steering experimentation. It summarizes general solution approaches that use surrogate models and active learning. Surrogate modeling is often combined with active learning strategies, where in each iteration of the optimization algorithm, the surrogate model is used to identify which new inputs should be evaluated next and given the new input-output pair, the surrogate model is updated. Regardless of feasibility, the surrogate models for the constraints are updated in each iteration of the optimization algorithm, while the surrogate model for the objective function is only updated when a feasible point has been found. Similarly to the case of computationally cheap constraints, the surrogate models of the constraints should be incorporated into the definition of the auxiliary optimization problem that is solved to select new sample points.

active learning↗
DOE OSTI2022

sbovqaopt: Surrogate-based optimizer for variational quantum algorithms v.0.1.0

SAND2022-13232 O The sbovqaopt package provides a surrogate-based optimizer for variational quantum algorithms as introduced in the journal publication of the same title. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗
DOE OSTI2022

A Novel Method for Controlling Crud Deposition in Nuclear Reactors Using Optimization Algorithms and Deep Neural Network Based Surrogate Models

This work presents the use of a high-fidelity neural network surrogate model within a Modular Optimization Framework for treatment of crud deposition as a constraint within light-water reactor core loading pattern optimization. The neural network was utilized for the treatment of crud constraints within the context of an advanced genetic algorithm applied to the core design problem. This proof-of-concept study shows that loading pattern optimization aided by a neural network surrogate model can optimize the manner in which crud distributes within a nuclear reactor without impacting operational parameters such as enrichment or cycle length. Several analysis methods were investigated. Analysis found that the surrogate model and genetic algorithm successfully minimized the deviation from a uniform crud distribution against a population of solutions from a reference optimization in which the crud distribution was not optimized. Strong evidence is presented that shows boron deposition in crud can be optimized through the loading pattern. This proof-of-concept study shows that the methods employed provide a powerful tool for mitigating the effects of crud deposition in nuclear reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Efficient online quantum circuit learning with no upfront training

Optimization is a promising candidate for studying the utility of variational quantum algorithms (VQAs). However, evaluating cost functions using quantum hardware introduces runtime overheads that limit exploration. Surrogate-based methods can reduce calls to a quantum computer, yet existing approaches require hyperparameter pre-training and have been tested only on small problems. Here, we show that surrogate-based methods can enable successful optimization at scale, without pre-training, by using radial basis function interpolation (RBF) to construct an adaptive, hyperparameter-free surrogate. Using the surrogate as an acquisition function drives hardware queries to the vicinity of the true optima. For 16-qubit random 3-regular Max-Cut instances with the Quantum Approximate Optimization Algorithm (QAOA), our method outperforms state-of-the-art approaches, without considering their upfront training costs. Furthermore, we successfully optimize QAOA circuits for 127-qubit random Ising models on an IBM processor using 10 4 −10 5 measurements. Strong empirical performance demonstrates the promise of automated surrogate-based learning for large-scale VQA applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Optimization of a High Pressure Turbine Blade and Sector-Based Annular Rig Design for Supercritical CO2 Power Cycle Representative Testing

Abstract As part of the ongoing research into the design of hardware for zero emission cycles, a first-stage high-pressure turbine (HPT) blade is optimized for a 300 MWe supercritical CO2 (sCO2) power cycle using the surrogate-assisted genetic algorithm optimizer in Numeca FINE/Design three-dimensional with objectives of increasing efficiency and decreasing heat load to the blade. Supercritical CO2 property tables are constructed from NIST REFPROP data for the condensable gas simulation in FINE/Turbo. A detailed mesh sensitivity study is performed for a baseline design to identify the proper-grid refinement and efficiently allocate resources for the optimization. Seventy design variables are selected for the initial population generation. Self-organizing maps are then used to focus the design variables on the most important ones affecting the objective functions. The optimization results in approximately 3000 three-dimensional Reynolds Averaged Navier Stokes simulations of different blade shapes with increases in efficiency of up to 0.85% and decreases in heat load of 14%. Families of blade shapes are identified for experimental testing in an annular rig at the Purdue Experimental Turbine Aerothermal Laboratory. A design to adapt the annular cascade for testing optimized geometries is introduced, which features eccentric radius sectors allowing for scaled-up geometries of sCO2 optimized blade profiles to be tested at design cycle representative conditions at high Reynolds numbers in dry air. Analysis into the effects of Reynolds number, working fluid, and geometric relations are presented to prove the efficacy of the test method.

Engineering↗
DOE OSTI2024

Blade and Rim Seal Design of a First Stage High Pressure Turbine for a 300 MWe Supercritical CO2 Power Cycle

A first stage high-pressure turbine (HPT) blade is optimized for a 300 MWe supercritical CO2 (sCO2) power cycle using the surrogate-assisted genetic algorithm optimizer in Numeca FINE/Design 3D with objectives of increasing efficiency and decreasing heat load to the blade. The National Institute of Standards and Technology Reference Fluid Thermodynamic and Transport Properties Database (NIST REFPROP) [1] data for supercritical CO2 is formatted into tables of bicubic polynomial coefficients for use in condensable gas simulations in FINE/Turbo. Nearly 3000 unique shapes are evaluated via three-dimensional Reynolds Averaged Navier Stokes simulations, yielding increases in efficiency of up to 0.85 percentage points and decreases in heat load of 14%. A final blade, deemed the advanced blade, is chosen for future experimental analysis. Following this, a squealer tip optimization is performed on both the baseline and advanced blade designs. This optimization resulted in a performance gain of 1.25 points in efficiency and 15% reduction in tip heat load compared to the baseline flat tip design at the same clearance. In tandem, an optimization of the rotor-stator platform rim seal is performed using a parametrized geometry allowing for straight, meandering, and knife seal cavities. This multi-objective optimization focuses on decreasing the cooling mass flow and increasing the heat flux from the rotor and stator disk. The optimization resulted in cooling mass flow decreases of up to 26% while maintaining the average heat flux on the rim seal.

Tuite, Logan↗
DOE OSTI2024

Bayesian optimization algorithms for accelerator physics

Accelerator physics relies on numerical algorithms to solve optimization problems in online accelerator control and tasks such as experimental design and model calibration in simulations. The effectiveness of optimization algorithms in discovering ideal solutions for complex challenges with limited resources often determines the problem complexity these methods can address. The accelerator physics community has recognized the advantages of Bayesian optimization algorithms, which leverage statistical surrogate models of objective functions to effectively address complex optimization challenges, especially in the presence of noise during accelerator operation and in resource-intensive physics simulations. In this review article, we offer a conceptual overview of applying Bayesian optimization techniques toward solving optimization problems in accelerator physics. We begin by providing a straightforward explanation of the essential components that make up Bayesian optimization techniques. We then give an overview of current and previous work applying and modifying these techniques to solve accelerator physics challenges. Finally, we explore practical implementation strategies for Bayesian optimization algorithms to maximize their performance, enabling users to effectively address complex optimization challenges in real-time beam control and accelerator design. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Accelerating Traction Motor Optimization Design with AI Surrogate Models

The advancement of artificial intelligence systems enables the use of data-driven physics-based surrogate models to explore design spaces rapidly and deeply for engineering projects. This work presents a surrogate model workflow that accelerates electric traction motor design optimization by replacing finite element analysis (FEA) with an artificial neural network (ANN) and using this model in a genetic algorithm for design optimization. A baseline interior permanent-magnet motor is parameterized and sampled to generate FEA-labeled training data, after which a feed-forward ANN predicts key outputs (e.g., loss components and weight). The validated surrogate enables genetic-algorithm optimization and deep search over the design space without new FEA runs, producing Pareto-optimal trade-offs between weight and losses and set of optimized designs for rapid downselection of manufacturable motor designs.

Ribeiro, Pedro [ORNL] (ORCID:0009000921026641)↗
DOE OSTI2024

soogo (Surrogate-based 0-th Order Global Optimization) [SWR-24-57]

Surrogate-based 0-th Order Global Optimization for black-box problems. This software is comprised of active learning algorithms based on surrogate models to solve black-box optimization problems and other scientific applications. See also: https://pypi.org/project/soogo/

da Silva Pereira, Weslley↗
DOE OSTI2021

Testing Surrogate-Based Optimization with the Fortified Branin-Hoo Extended to Four Dimensions

Some popular functions used to test global optimization algorithms have multiple local optima, all with the same value, making them all global optima. It is easy to make them more challenging by fortifying them via adding a localized bump at the location of one of the optima. In previous work the authors illustrated this for the Branin-Hoo function and the popular differential evolution algorithm, showing that the fortified Branin-Hoo required an order of magnitude more function evaluations. This paper examines the effect of fortifying the Branin-Hoo function on surrogate- based optimization, which usually proceeds by adaptive sampling. Two algorithms are considered. The EGO algorithm, which is based on a Gaussian process (GP) and an algorithm based on radial basis functions (RBF). EGO is found to be more frugal in terms of the number of required function evaluations required to identify the correct basin, but it is expensive to run on a desktop, limiting the number of times the runs could be repeated to establish sound statistics on the number of required function evaluations. The RBF algorithm was cheaper to run, providing more sound statistics on performance. A four-dimensional version of the Branin-Hoo function was introduced in order to assess the effect of dimensionality. Furthermore, it was found that the difference between the ordinary function and the fortified one was much more pronounced for the four-dimensional function compared to the two dimensional one.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Optimization of the generator coordinate method with machine-learning techniques for nuclear spectra and neutrinoless double- β decay: Ridge regression for nuclei with axial deformation

The generator coordinate method (GCM) is an important tool of choice for modeling large-amplitude collective motion in atomic nuclei. The computational complexity of the GCM increases rapidly with the number of collective coordinates. It imposes a strong restriction on the applicability of the method. In this work, we propose a subspace-reduction algorithm that employs optimal statistical ML models as surrogates for exact quantum-number projection calculations for norm and Hamiltonian kernels. The model space of the original GCM is reduced to a subspace relevant for nuclear low energy spectra and the NME of ground state to ground state 0νββ decay based on the orthogonality condition (OC) and the energy-transition-orthogonality procedure (ENTROP), respectively. For simplicity, the polynomial ridge regression (RR) algorithm is used to learn the norm and Hamiltonian kernels of axially deformed configurations. The efficiency and accuracy of this algorithm are illustrated for 76 Ge and 76 Se by comparing results obtained using the optimal RR models to direct GCM calculations. The low-lying energy spectra of 76 Ge and 76 Se, as well as the 0νββ-decay NME between their ground states, are computed. Furthermore, the results show that the performance of the GCM+OC/ENTROP+RR is more robust than that of the GCM+RR alone, and the former can reproduce the results of the original GCM calculation accurately with a significantly reduced computational cost.

59 ≤ A ≤ 89↗
DOE OSTI2025

Enhancing Gaussian Process Surrogates for Optimization and Posterior Approximation via Random Exploration

This paper proposes novel noise-free Bayesian optimization strategies that rely on a random exploration step to enhance the accuracy of Gaussian process surrogate models. The new algorithms retain the ease of implementation of the classical GP-UCB algorithm, but the additional random exploration step accelerates their convergence, nearly achieving the optimal convergence rate. Furthermore, to facilitate Bayesian inference with intractable likelihoods, we propose to utilize optimization iterates for maximum a posteriori estimation to build a Gaussian process surrogate model for the unnormalized log-posterior density. We provide bounds for the Hellinger distance between the true and the approximate posterior distributions in terms of the number of design points. We demonstrate the effectiveness of our Bayesian optimization algorithms in nonconvex benchmark objective functions, in a machine learning hyperparameter tuning problem, and in a black-box engineering design problem. The effectiveness of our posterior approximation approach is demonstrated in two Bayesian inference problems for parameters of dynamical systems.

Bayesian inference↗
DOE OSTI2022

Calibrating uncertain parameters in melt pool simulations of additive manufacturing

Melt pool scale numerical modeling of additive manufacturing (AM) processes can provide predictive capabilities and theoretical insight into the process-property-structure-performance relationships for AM parts. Despite capabilities of numerical models to solve complex multi-physics problems, it is often important to consider a tradeoff between detailed physics and computational cost. Therefore, sources of uncertainty in both experimental conditions and the parameters needed for modeling require models to be validated against empirical evidence. Here, a method is proposed to calibrate uncertain parameters used in continuum-scale melt pool models for powder bed fusion (PBF) AM. Both a simplified heat transfer model and a heat transfer and fluid flow model were investigated. A surrogate model and Markov chain-based optimization algorithm calibrated melt pool geometry for models within experimental variation of the target melt pool width and depth from the NIST AM-Bench 2018-02 dataset. The melt pool temperature distributions, solidification parameters, and simulated multi-layer solidification microstructures were compared between the two models. Similar results from both models indicate that calibrated, lower fidelity numerical models may be used in place of higher fidelity models to generate melt pool solidification data. Finally, these calibrated models therefore enable lower computational cost melt pool simulations without a noticeable decrease in simulation accuracy for grain-scale microstructure simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Artificial intelligence driven laser parameter search: Inverse design of photonic surfaces using greedy surrogate-based optimization

Photonic surfaces designed with specific optical characteristics are becoming increasingly crucial for novel energy harvesting and storage systems. The design of these surfaces can be achieved by texturing materials using lasers. The optimal adjustment of laser fabrication parameters to achieve target surface optical properties is an open challenge. Thus, we develop a surrogate-based optimization approach. Our framework employs the Random Forest algorithm to model the forward relationship between the laser fabrication parameters and the resulting optical characteristics. During the optimization process, we use a greedy, prediction-based exploration strategy that iteratively selects batches of laser parameters to be used in experimentation by minimizing the predicted discrepancy between the surrogate model’s outputs and the user-defined target optical characteristics. This strategy allows for efficient identification of optimal fabrication parameters without the need to model the error landscape directly. We demonstrate the efficiency and effectiveness of our approach on two synthetic benchmarks and two specific experimental applications of photonic surface inverse design targets. By calculating the average performance of our algorithm compared to other state of the art optimization methods, we show that our algorithm performs, on average, twice as well across all benchmarks. Additionally, a warm starting inverse design technique for changed target optical characteristics enhances the performance of the introduced approach.

97 MATHEMATICS AND COMPUTING↗