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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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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Expert‐in‐the‐loop design of integral nuclear data experiments

Abstract Nuclear data are fundamental inputs to radiation transport codes used for reactor design and criticality safety. The design of experiments to reduce nuclear data uncertainty has been a challenge for many years, but advances in the sensitivity calculations of radiation transport codes within the last two decades have made optimal experimental design possible. The design of integral nuclear experiments poses numerous challenges not emphasized in classical optimal design, in particular, constrained design spaces (in both a statistical and engineering sense), severely under‐determined systems, and optimality uncertainty. We present a design pipeline to optimize critical experiments that uses constrained Bayesian optimization within an iterative expert‐in‐the‐loop framework. We show a successfully completed experiment campaign designed with this framework that involved two critical configurations and multiple measurements that targeted compensating errors in 239 Pu nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

PyOED: An Extensible Suite for Data Assimilation and Model-Constrained Optimal Design of Experiments

This article describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, the current version of PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to “enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.” This article provides a brief description of the PyOED layout and philosophy and provides a set of exemplary test cases and tutorials to demonstrate the potential of the package.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Sensitivity-Driven Experimental Design to Facilitate Control of Dynamical Systems

Control of nonlinear dynamical systems is a complex and multifaceted process. Essential elements of many engineering systems include high-fidelity physics-based modeling, offline trajectory planning, feedback control design, and data acquisition strategies to reduce uncertainties. Here this article proposes an optimization-centric perspective which couples these elements in a cohesive framework. We introduce a novel use of hyper-differential sensitivity analysis to understand the sensitivity of feedback controllers to parametric uncertainty in physics-based models used for trajectory planning. These sensitivities provide a foundation to define an optimal experimental design which seeks to acquire data most relevant in reducing demand on the feedback controller. Our proposed framework is illustrated on the Zermelo navigation problem and a hypersonic trajectory control problem using data from NASA’s X-43 hypersonic flight tests.

42 ENGINEERING↗
DOE OSTI2025

Efficient and Selective Chemical Transformations in Highly Charged and Confined Nanodroplets

The acceleration of chemical reaction rates and the increased product selectivity in microdroplets compared to that in bulk solutions has become a topic of increasing interest that has been extensively characterized by electrospray ionization mass spectrometry (ESI-MS). However, the sources of this acceleration and the detailed relationships between droplet properties and resulting reaction rate acceleration are still under debate. Moreover, droplet properties are governed by multiple interrelated experimental parameters, i.e., electrospray voltage, solution flow rate, etc., which makes it difficult and time-consuming to explore this diverse parameter space using traditional manual experimental or computational approaches. In this work, we developed an automated experimental platform integrating reactions in controlled charged microdroplet environments with ESI-MS characterization and sequential hybrid Bayesian modeling, as well as an optimal experimental design framework, to achieve multidimensional parameter optimization for higher reaction turnover rates, based on a model reaction of tetraethylenepentamine (TEPA) with carbon dioxide. With the current platform, we have achieved automated scans with a range of electrospray voltages and solution flow rates, and determined and optimized parameter settings to achieve increased reaction turnovers. We have also linked this platform to the underlying properties of droplets via a hybrid model incorporating physics, high-level theoretical calculations, and machine learning (ML) approaches. The autonomous platform is broadly applicable to a range of chemical reactions relevant to DOE’s mission in chemical separations, catalysis, and materials synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Sensitivity Analysis of Genome-Scale Metabolic Flux Prediction

TRIMER, Transcription Regulation Integrated with MEtabolic Regulation, is a genome-scale modeling pipeline targeting at metabolic engineering applications. Using TRIMER, regulated metabolic reactions can be effectively predicted by integrative modeling of metabolic reactions with a Transcription Factor (TF)-gene regulatory network (TRN), which is modeled via a Bayesian network (BN). In this paper, we focus on sensitivity analysis of metabolic flux prediction for uncertainty quantification of BN structures for TRN modeling in TRIMER. We propose a computational strategy to construct the uncertainty class of TRN models based on the inferred regulatory order uncertainty given transcriptomic expression data. With that, we analyze the prediction sensitivity of the TRIMER pipeline for the metabolite yields of interest. The obtained sensitivity analyses can guide Optimal Experimental Design (OED) to help acquire new data that can enhance TRN modeling and achieve specific metabolic engineering objectives, including metabolite yield alterations. Here we have performed small- and large-scale simulated experiments, demonstrating the effectiveness of our developed sensitivity analysis strategy for BN structure learning to quantify the edge importance in terms of metabolic flux prediction uncertainty reduction and its potential to effectively guide OED.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Identifying Bayesian optimal experiments for uncertain biochemical pathway models

Abstract Pharmacodynamic (PD) models are mathematical models of cellular reaction networks that include drug mechanisms of action. These models are useful for studying predictive therapeutic outcomes of novel drug therapies in silico. However, PD models are known to possess significant uncertainty with respect to constituent parameter data, leading to uncertainty in the model predictions. Furthermore, experimental data to calibrate these models is often limited or unavailable for novel pathways. In this study, we present a Bayesian optimal experimental design approach for improving PD model prediction accuracy. We then apply our method using simulated experimental data to account for uncertainty in hypothetical laboratory measurements. This leads to a probabilistic prediction of drug performance and a quantitative measure of which prospective laboratory experiment will optimally reduce prediction uncertainty in the PD model. The methods proposed here provide a way forward for uncertainty quantification and guided experimental design for models of novel biological pathways.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Stochastic Learning Approach for Binary Optimization: Application to Bayesian Optimal Design of Experiments

Here, we present a novel stochastic approach to binary optimization suited for optimal experimental design (OED) for Bayesian inverse problems governed by mathematical models such as partial differential equations. The OED utility function, namely, the regularized optimality criterion, is cast into a stochastic objective function in the form of an expectation over a multivariate Bernoulli distribution. The probabilistic objective is then solved by using a stochastic optimization routine to find an optimal observational policy. This formulation (a) is generally applicable to binary optimization problems with soft constraints and is ideal for OED and sensor placement problems; (b) does not require differentiability of the original objective function (e.g., a utility function in OED applications) with respect to the design variable, and thus it enables direct employment of sparsity-enforcing penalty functions such as $\ell_0$, without needing to utilize a continuation procedure or apply a rounding technique; (c) exhibits much lower computational cost than traditional gradient-based relaxation approaches; and (d) can be applied to both linear and nonlinear OED problems with proper choice of the utility function. The proposed approach is analyzed from an optimization perspective with detailed convergence analysis of the optimization approach and is also analyzed from a machine learning perspective with correspondence to policy gradient reinforcement learning. The approach is demonstrated numerically by using an idealized two-dimensional Bayesian linear inverse problem and validated by extensive numerical experiments carried out for sensor placement in a parameter identification setup.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Multi-modality deep learning for pulse prediction in homogeneous nonlinear systems via parametric conversion

In this Letter, we introduce FusionNet, a multi-modality deep learning framework designed to predict and analyze output pulses in high-power rare-earth-doped laser systems driving parametric conversion in homogeneous guided nonlinear media. FusionNet integrates temporal, spectral, and physical experimental conditions to model ultrafast nonlinear phenomena, including parametric nonlinear frequency conversion, self-phase modulation, and cross-phase modulation in homogeneous guided systems such as gas-filled hollow-core fibers. These systems bridge physical models with experimental data, advancing our understanding of light-guiding principles and nonlinear interactions while expediting the design and optimization of on-demand high-power, high-brightness systems. Our results demonstrate a 73% reduction in prediction error and an 83% improvement in computational efficiency compared to conventional neural networks. This work establishes a new paradigm for accelerating parametric simulations and optimizing experimental designs in high-power laser systems, with further implications for high-precision spectroscopy, quantum information science, and distributed entangled interconnects.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Identification Uncertainty in Inverse Material Model Parameter Determination: A Sensitivity‐Based Decision Process for Load Path Selection

This research proposes a sensitivity-based framework for selecting the optimal prescribed loading path for a biaxial cruciform specimen. Optimality here is determined by the direction and magnitude of the prescribed displacement that minimizes the influence of random noise on the material model parameter identification. Using simulated experimental data based on finite element simulation, in this work, we identify the material model parameters of a Ludwik hardening model and plane stress implementation of the Hill-48 yield criterion using finite element model updating (FEMU). Our analysis reveals that the identification (or estimator) uncertainty of model parameters depends on the displacement boundary conditions (i.e., loading sequence) and the ground-truth value of the individual parameters. Optimal experimental design (OED) criteria based on the Fisher information matrix were investigated to mitigate indecision in the choice of optimal load path when the identification uncertainty of different material model parameters optimized at different load paths. The determinant of the Fisher information matrix was chosen here as the more useful metric due to its ability to capture uncertainty of the most influential material model parameters. The proposed framework demonstrates potential for real-time automated load step selection using scalar criteria derived prior to mechanical loading. The framework can be generalized to other geometries, boundary conditions and material models, allowing this procedure to be utilized for different experimental configurations and materials.

Fayad, Samuel S. [University of Illinois at Urbana↗
DOE OSTI2023

PYOED: AN ETENSIBLE SUITE FOR DATA ASSIMILATION AND MODEL-CONSTRAINED OPTIMAL DESIGN OF EXPERIMENTS

SF-23-005 PyOED is a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to ``enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.'' PyOED will be continuously expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators.

ATTIA, AHMEDMOHAMED↗
DOE OSTI2024

Platform Of Optimal Experiment Management

The platform of optimal experiment management, POEM, powered with automated machine learning to accelerate the discovery of optimal solutions, and automatically guide the design of experiments to be evaluated. POEM currently supports 1) random model explorations for experiment design, 2) sparse grid model explorations with Gaussian Polynomial Chaos surrogate model to accelerate experiment design ,3) time-dependent model sensitivity and uncertainty analysis to identify the importance features for experiment design, 4) model calibrations via Bayesian inference to integrate experiments to improve model performance, and 5) Bayesian optimization for optimal experimental design. In addition, POEM aims to simplify the process of experimental design for users, enabling them to analyze the data with minimal human intervention, and improving the technological output from research activities.

Wang, Congjian [Idaho National Laboratory (INL), I↗
DOE OSTI2024

A multifidelity Bayesian optimization method for inertial confinement fusion design

Due to their cost, experiments for inertial confinement fusion (ICF) heavily rely on numerical simulations to guide design. As simulation technology progresses, so too can the fidelity of models used to plan for new experiments. However, these high-fidelity models are by themselves insufficient for optimal experimental design, because their computational cost remains too high to efficiently and effectively explore the numerous parameters required to describe a typical experiment. Therefore, traditionally, ICF design has relied on low-fidelity modeling to initially identify potentially interesting design regions, which are then subsequently explored via selected high-fidelity modeling. In this paper, we demonstrate that this two-step approach can be insufficient: even for simple design problems, a two-step optimization strategy can lead high-fidelity searching toward incorrect regions and consequently waste computational resources on parameter regimes far away from the true optimal solution. We reveal that a primary cause of this behavior in ICF design problems is the presence of low-fidelity optima in different regions of the parameter space far away from high-fidelity optima. To address this issue, we propose an iterative multifidelity Bayesian optimization method based on Gaussian Process Regression that leverages both low- and high-fidelity models simultaneously. We demonstrate, using both two- and eight-dimensional ICF test problems, that our algorithm can effectively utilize both low-fidelity and high-fidelity models to refine the designs. This approach proves to be more efficient than relying solely on high-fidelity modeling for optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

ADAPTIVE GROUP TESTING WITH MISMATCHED MODELS

Accurate detection of infected individuals is one of the critical steps in stopping any pandemic. When the underlying infection rate of the disease is low, testing people in groups, instead of testing each individual in the population, can be more efficient. In this work, we consider noisy adaptive group testing design with specific test sensitivity and specificity that select the optimal group given previous test results based on pre-selected utility function. As in prior studies on group testing, we model this problem as a sequential Bayesian Optimal Experimental Design (BOED) to adaptively design the groups for each test. We analyze the required number of group tests when using the updated posterior on the infection status and the corresponding Mutual Information (MI) as our utility function for selecting new groups. More importantly, we study how the potential bias on the ground-truth noise of group tests may affect the group testing sample complexity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

FuSED Users Manual, 5.24

The Fusion of Simulation, Experiment, and Data (FuSED) team provides a set of tools for solving inverse problems in structural dynamics and thermal physics, and also sensor placement optimization via Optimal Experimental Design (OED). These methods are used for designing experiments, model calibration, and verification/validation analysis of systems. This document provides a user’s guide to the input for the three apps that are supported for these methods. Details of input specifications, output options, and optimization parameters are included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Inverse Methods - Users Manual 5.6

The inverse methods team provides a set of tools for solving inverse problems in structural dynamics and thermal physics, and also sensor placement optimization via Optimal Experimental Design (OED). These methods are used for designing experiments, model calibration, and verfication/validation analysis of weapons systems. This document provides a user's guide to the input for the three apps that are supported for these methods. Details of input specifications, output options, and optimization parameters are included.

42 ENGINEERING↗
DOE OSTI2022

Inverse Methods - Users Manual 5.8

The inverse methods team provides a set of tools for solving inverse problems in structural dynamics and thermal physics, and also sensor placement optimization via Optimal Experimental Design (OED). These methods are used for designing experiments, model calibration, and verification/validation analysis of weapons systems. This document provides a user’s guide to the input for the three apps that are supported for these methods. Details of input specifications, output options, and optimization parameters are included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Bayesian experimental design and parameter estimation for ultrafast spin dynamics

Abstract Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and materials physics, which often suffer from the scarcity of large-scale facility resources, such as x-ray or neutron scattering centers. To address these limitations, we introduce a methodology that leverages the Bayesian optimal experimental design paradigm to efficiently uncover key quantum spin fluctuation parameters from x-ray photon fluctuation spectroscopy (XPFS) data. Our method is compatible with existing theoretical simulation pipelines and can also be used in combination with fast machine learning surrogate models in the event that real-time simulations are unfeasible. Our numerical benchmarks demonstrate the superior performance in predicting model parameters and in delivering more informative measurements within limited experimental time. Our method can be adapted to many different types of experiments beyond XPFS and spin fluctuation studies, facilitating more efficient data collection and accelerating scientific discoveries.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Development of Methodologies for the Estimation of Thermal Properties Associated with Aerospace Vehicles

A thermal stress analysis is an important aspect in the design of aerospace structures and vehicles such as the High Speed Civil Transport (HSCT) at the National Aeronautics and Space Administration Langley Research Center (NASA-LaRC). These structures are complex and are often composed of numerous components fabricated from a variety of different materials. The thermal loads on these structures induce temperature variations within the structure, which in turn result in the development of thermal stresses. Therefore, a thermal stress analysis requires knowledge of the temperature distributions within the structures which consequently necessitates the need for accurate knowledge of the thermal properties, boundary conditions and thermal interface conditions associated with the structural materials. The goal of this proposed multi-year research effort was to develop estimation methodologies for the determination of the thermal properties and interface conditions associated with aerospace vehicles. Specific objectives focused on the development and implementation of optimal experimental design strategies and methodologies for the estimation of thermal properties associated with simple composite and honeycomb structures. The strategy used in this multi-year research effort was to first develop methodologies for relatively simple systems and then systematically modify these methodologies to analyze complex structures. This can be thought of as a building block approach. This strategy was intended to promote maximum usability of the resulting estimation procedure by NASA-LARC researchers through the design of in-house experimentation procedures and through the use of an existing general purpose finite element software.

Scott, Elaine P.↗