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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Bayesian inversion and the Tomita–Takesaki modular group

We show that conditional expectations, optimal hypotheses, disintegrations and adjoints of unital completely positive maps are all instances of Bayesian inverses. We study the existence of the latter by means of the Tomita–Takesaki modular group and we provide extensions of a theorem of Takesaki as well as a theorem of Accardi and Cecchini to the setting of not necessarily faithful states on finite-dimensional C* -algebras.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Evaluating the limitations of Bayesian metabolic control analysis

AbstractBayesian Metabolic Control Analysis (BMCA) has emerged as a promising framework for inferring metabolic control coefficients in data-limited scenarios by integrating Bayesian inference with linlog rate laws. However, its predictive accuracy and limitations remain underexplored. This study systematically evaluates BMCA’s ability to infer elasticity values, flux control coefficients (FCCs), and concentration control coefficients (CCCs) under varying data availability conditions using three synthetic metabolic network models. Our findings highlight the strengths and weaknesses of BMCA, guiding its application in metabolic engineering and emphasizing the need for methodological refinements.Author summaryUnderstanding how enzymes control metabolic pathways is crucial for optimizing biomanufacturing and synthetic biology applications. Bayesian Metabolic Control Analysis (BMCA) is a promising computational method that integrates Bayesian inference with metabolic control analysis to estimate key control parameters, even in cases with limited experimental data. However, the accuracy and limitations of BMCA remain unclear. In this study, we systematically evaluate BMCA using three synthetic metabolic networks to determine how different types of physiological data impact its predictive performance. We find that BMCA requires flux and enzyme concentration data for accurate predictions, while external metabolite concentrations contribute little. Additionally, BMCA fails to predict elasticity values beyond a magnitude of 1.5 and reliably infer allosteric regulation, even when strong regulatory interactions exist. In addition, BMCA does not accurately rank metabolic control points, which may limit its utility in identifying key enzymes in engineered pathways. Our work provides practical insights into when and how BMCA can be applied, guiding future research in metabolic modeling and control analysis.

Shin, Janis (ORCID:0000000216572455)↗
DOE OSTI2023

Prehydrodynamic evolution in large and small systems

We extend our previous investigation of the effects of prehydrodynamic evolution on final-state observables in heavy-ion collisions [38] to smaller systems. We use a state-of-the-art hybrid model for the numerical simulations with optimal parameters obtained from a previous Bayesian study. By studying p–Pb collisions, we find that the effects due to the assumption of a conformal evolution in the prehydrodynamical stage are even more important in small systems. We also show that this effect depends on the time duration of the pre-equilibrium stage, which is further enhanced in small systems. Finally, we show that the recent proposal of a free-streaming with subluminal velocity for the pre-equilibrium stage, thus effectively breaking conformal invariance, can alleviate the contamination of final-state observables. Furthermore, our study further reinforces the need for moving beyond conformal approaches in pre-equilibrium dynamics modeling, especially when extracting transport coefficients from hybrid models in the high-precision era of heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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↗
NASA NTRS1996

A Surrogate Approach to the Experimental Optimization of Multielement Airfoils

The incorporation of experimental test data into the optimization process is accomplished through the use of Bayesian-validated surrogates. In the surrogate approach, a surrogate for the experiment (e.g., a response surface) serves in the optimization process. The validation step of the framework provides a qualitative assessment of the surrogate quality, and bounds the surrogate-for-experiment error on designs "near" surrogate-predicted optimal designs. The utility of the framework is demonstrated through its application to the experimental selection of the trailing edge ap position to achieve a design lift coefficient for a three-element airfoil.

Otto, John C.↗
DOE OSTI2022

Differentiable Preisach Modeling for Characterization and Optimization of Particle Accelerator Systems with Hysteresis

Future improvements in particle accelerator performance are predicated on increasingly accurate online modeling of accelerators. Hysteresis effects in magnetic, mechanical, and material components of accelerators are often neglected in online accelerator models used to inform control algorithms, even though reproducibility errors from systems exhibiting hysteresis are not negligible in high precision accelerators. Here, we combine the classical Preisach model of hysteresis with machine learning techniques to efficiently create nonparametric, high-fidelity models of arbitrary systems exhibiting hysteresis. We experimentally demonstrate how these methods can be used in situ, where a hysteresis model of an accelerator magnet is combined with a Bayesian statistical model of the beam response, allowing characterization of magnetic hysteresis solely from beam-based measurements. Finally, we explore how using these joint hysteresis-Bayesian statistical models allows us to overcome optimization performance limitations that arise when hysteresis effects are ignored.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

A Bayesian analysis of classical shadows

Abstract The method of classical shadows proposed by Huang, Kueng, and Preskill heralds remarkable opportunities for quantum estimation with limited measurements. Yet its relationship to established quantum tomographic approaches, particularly those based on likelihood models, remains unclear. In this article, we investigate classical shadows through the lens of Bayesian mean estimation (BME). In direct tests on numerical data, BME is found to attain significantly lower error on average, but classical shadows prove remarkably more accurate in specific situations—such as high-fidelity ground truth states—which are improbable in a fully uniform Hilbert space. We then introduce an observable-oriented pseudo-likelihood that successfully emulates the dimension-independence and state-specific optimality of classical shadows, but within a Bayesian framework that ensures only physical states. Our research reveals how classical shadows effect important departures from conventional thinking in quantum state estimation, as well as the utility of Bayesian methods for uncovering and formalizing statistical assumptions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Optimizing Optical Searches for Supermassive Black Hole Binaries in Active Galactic Nuclei Light Curves: Fourier versus Bayesian Periodicity Detection

Simulations predict that supermassive black hole binaries (SMBHBs) will exhibit periodic brightness variations that may exceed the stochastic variability intrinsic to active galactic nuclei (AGN). In this paper, we simulate SMBHBs with damped random walk (DRW) AGN variability and an added sinusoidal signal from the orbital motion, and test three methods—a generalized Lomb–Scargle periodogram (GLSP), a nested Bayesian sampler (NBS), and a weighted wavelet z-transform (or WWZ)—to determine which is best at recovering the periodicity. Our simulated light curves follow the properties of the Catalina Real-Time Transient Survey (or CRTS), Legacy Survey of Space and Time (LSST), and Zwicky Transient Facility (ZTF) to best inform current and future SMBHB searches. We map a broad range of parameter space and identify which DRW-only light curves best mimic periodicity and pass each method’s model selection. The NBS performs best at detecting periodicity and filtering out DRW-only light curves. Combined candidate selection with both the NBS and GLSP significantly reduces false-positive rates (FPRs) with marginal impact on true-positive rates (TPRs). With this joint model selection pipeline, we find the lowest FPRs in ZTF-like simulations and the highest detection rates in LSST-like simulations. Using a modified computation of the false-alarm probability with GLSP, we efficiently triage LSST AGN light curves (∼10 7 light curves in ∼10–30 hr) and achieve TPRs and FPRs of ∼40% and ∼0.5%, respectively.

Banaszak, Sebastian M. [Vanderbilt Univ., Nashvill↗
DOE OSTI2020

Determining Multi-Component Phase Diagrams with Desired Characteristics Using Active Learning

Herein, we demonstrate how to predict and experimentally validate phase diagrams for multi-component systems from a high-dimensional virtual space of all possible phase diagrams involving several elements based on small existing experimental data. The experimental data for bulk phases for known systems represents a sampling from this space, and screening the space allows multi-component phase diagrams with given design criteria to be built. This approach uses machine learning methods to predict phase diagrams and Bayesian experimental design to minimize experiments for refinement and validation, all within an active learning loop. The approach is proven by predicting and synthesizing the ferroelectric ceramic system (1-ω)(Ba 0.61 Ca 0.28 Sr 0.11 TiO 3 )-ω(BaTi 0.888 Zr 0.0616 Sn 0.0028 Hf 0.0476 O 3 ) with a relatively high transition temperature and triple point, as well as the NiTi-based pseudo-binary phase diagram (1-ω)(Ti 0.309 Ni 0.485 Hf 0.20 Zr 0.006 )-ω(Ti 0.309 Ni 0.485 Hf 0.07 Zr 0.068 Nb 0.068 ) designed for high transition temperature (ω ≤ 1). Each phase diagram is validated and optimized through only three new experiments. The complexity of these compounds is beyond the reach of today’s computational methods.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Methods for R&D Portfolio Analysis and Evaluation (Workshop Report)

The Workshop on Methods for R&D Portfolio Analysis and Evaluation convened on 17–18 July 2019 at the National Renewable Energy Laboratory in Golden, Colorado, and examined strengths and weaknesses of the various methodologies applicable to R&D portfolio modeling, analysis, and decision support, given pragmatic constraints such as data availability, uncertainties in estimating the impact of R&D spending, and practical operational overheads. Participants employed their deep expertise in approaches such as stochastic optimization, real options, Monte-Carlo analysis, Bayesian networks, decision theory, complex systems analysis, deep uncertainty, and technology-evolution modeling to critique the initial example models developed by the project’s core team and to conduct thought experiments grounded in real-life technology models, progress data, expert elicitation, and portfolio information. This engagement of participants’ methodological expertise with the practical requirements of real-life portfolio decision support yielded ideas for improved approaches, alternative methodological hypotheses, and hybridization of methodologies that are well-grounded theoretically, computationally sound, and realistically executable given data availability and other practical constraints.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Methods for R&D Portfolio Analysis and Evaluation (Workshop Report)

The Workshop on Methods for R&D Portfolio Analysis and Evaluation convened on 17-18 July 2019 at the National Renewable Energy Laboratory in Golden, Colorado, and examined strengths and weaknesses of the various methodologies applicable to R&D portfolio modeling, analysis, and decision support, given pragmatic constraints such as data availability, uncertainties in estimating the impact of R&D spending, and practical operational overheads. Participants employed their deep expertise in approaches such as stochastic optimization, real options, Monte-Carlo analysis, Bayesian networks, decision theory, complex systems analysis, deep uncertainty, and technology-evolution modeling to critique the initial example models developed by the project’s core team and to conduct thought experiments grounded in real-life technology models, progress data, expert elicitation, and portfolio information. This engagement of participants’ methodological expertise with the practical requirements of real-life portfolio decision support yielded ideas for improved approaches, alternative methodological hypotheses, and hybridization of methodologies that are well-grounded theoretically, computationally sound, and realistically executable given data availability and other practical constraints.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2013

Studies in Astronomical Time Series Analysis. VI. Bayesian Block Representations

This paper addresses the problem of detecting and characterizing local variability in time series and other forms of sequential data. The goal is to identify and characterize statistically significant variations, at the same time suppressing the inevitable corrupting observational errors. We present a simple nonparametric modeling technique and an algorithm implementing it-an improved and generalized version of Bayesian Blocks [Scargle 1998]-that finds the optimal segmentation of the data in the observation interval. The structure of the algorithm allows it to be used in either a real-time trigger mode, or a retrospective mode. Maximum likelihood or marginal posterior functions to measure model fitness are presented for events, binned counts, and measurements at arbitrary times with known error distributions. Problems addressed include those connected with data gaps, variable exposure, extension to piece- wise linear and piecewise exponential representations, multivariate time series data, analysis of variance, data on the circle, other data modes, and dispersed data. Simulations provide evidence that the detection efficiency for weak signals is close to a theoretical asymptotic limit derived by [Arias-Castro, Donoho and Huo 2003]. In the spirit of Reproducible Research [Donoho et al. (2008)] all of the code and data necessary to reproduce all of the figures in this paper are included as auxiliary material.

signal detection↗
DOE OSTI2020

Calibration of energy density functionals with deformed nuclei

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Integrating Survival Analysis with Bayesian Statistics to Forecast the Remaining Useful Life of a Centrifugal Pump Conditional to Multiple Fault Types

To improve the viability of nuclear power plants, there is a need to reduce their operational costs. Operational costs account for a significant portion of a plant’s yearly budget, due to their scheduled-based maintenance approach. In order to reduce these costs, proactive methods are required that estimate and forecast the state of a machine in real time to optimize maintenance schedules. In this research, we use Bayesian networks to develop a framework that can forecast the remaining useful life of a centrifugal pump. To do so, we integrate survival analysis with Bayesian statistics to forecast the health of the pump conditional to its current state. We complete our research by successfully using the Bayesian network on a case study. This solution provides an informed probabilistic viewpoint of the pumping system for the purpose of predictive maintenance.

42 ENGINEERING↗
DOE OSTI2021

Bayesian Inference for Integrating Yarrowia lipolytica Multiomics Datasets with Metabolic Modeling

Optimizing the metabolism of microbial cell factories for yields and titers is a critical step for economically viable production of bioproducts and biofuels. In this process, tuning the expression of individual enzymes to obtain the desired pathway flux is a challenging step, in which data from separate multiomics techniques must be integrated with existing biological knowledge to determine where changes should be made. Following a design-build-test-learn strategy, building on recent advances in Bayesian metabolic control analysis, we identify in this work key enzymes in the oleaginous yeast Yarrowia lipolytica that correlate with the production of itaconate by integrating a metabolic model with multiomics measurements. To this extent, we quantify the uncertainty for a variety of key parameters, known as flux control coefficients (FCCs), needed to improve the bioproduction of target metabolites and statistically obtain key correlations between the measured enzymes and boundary flux. Based on the top five significant FCCs and five correlated enzymes, our results show phosphoglycerate mutase, acetyl-CoA synthetase (ACSm), carbonic anhydrase (HCO3E), pyrophosphatase (PPAm), and homoserine dehydrogenase (HSDxi) enzymes in rate-limiting reactions that can lead to increased itaconic acid production.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Visualization of Theoretical Radiation Source Transmission Thru Simulated Concrete Buildings

Issac Michaud presented a talk at LANL on March 12th of 2018 and published his thesis in 2019, Michaud, I. (2019). Michaud and others, see Stefanescu, R., Hite, J., Cook, J., Smith, R. C., & Mattingly, J. (2019), have worked further on a similar problem. This is not an exhaustive list, although the references provide other related works. These works demonstrate how Bayesian analysis may be used to determine optimal locations of radiation sensors. The purpose of this document is to provide an intuition as to why and were these sensors may be located by understanding the theoretical result of radiation source transmission through concrete buildings.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

EFIT‐AI: Machine Learning and Artificial Intelligence Assisted Equilibrium Reconstruction for Tokamak Experiments and Burning Plasmas (Final Report)

The EFIT-AI project is creating a modern advanced equilibrium reconstruction code suitable for tokamak experiments of burning plasmas. EFIT [1,2] was the first and is the most extensively used equilibrium reconstruction code in the world. This project builds on the production-level experience and adds key elements as follows. 1. A Model Order Reduction (MOR) version of the two-dimensional (2D) Grad-Shafranov equation solver (EFIT-MORNN) using physics-informed neural networks. 2. Improved optimization and data analysis capabilities using a Bayesian framework enhanced with machine learning. 3. A MOR version of the three-dimensional (3D) perturbed equilibrium reconstruction tool.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Using a surrogate-assisted Bayesian framework to calibrate the runoff-generation scheme in the Energy Exascale Earth System Model (E3SM) v1

Abstract. Runoff is a critical component of the terrestrial water cycle, and Earth system models (ESMs) are essential tools to study its spatiotemporal variability. Runoff schemes in ESMs typically include many parameters so that model calibration is necessary to improve the accuracy of simulated runoff. However, runoff calibration at a global scale is challenging because of the high computational cost and the lack of reliable observational datasets. In this study, we calibrated 11 runoff relevant parameters in the Energy Exascale Earth System Model (E3SM) Land Model (ELM) using a surrogate-assisted Bayesian framework. First, the polynomial chaos expansion machinery with Bayesian compressed sensing is used to construct computationally inexpensive surrogate models for ELM-simulated runoff at 0.5∘ × 0.5∘ for 1991–2010. The error metric between the ELM simulations and the benchmark data is selected to construct the surrogates, which facilitates efficient calibration and avoids the more conventional, but challenging, construction of high-dimensional surrogates for the ELM simulated runoff. Second, the Sobol' index sensitivity analysis is performed using the surrogate models to identify the most sensitive parameters, and our results show that, in most regions, ELM-simulated runoff is strongly sensitive to 3 of the 11 uncertain parameters. Third, a Bayesian method is used to infer the optimal values of the most sensitive parameters using an observation-based global runoff dataset as the benchmark. Our results show that model performance is significantly improved with the inferred parameter values. Although the parametric uncertainty of simulated runoff is reduced after the parameter inference, it remains comparable to the multimodel ensemble uncertainty represented by the global hydrological models in ISMIP2a. Additionally, the annual global runoff trend during the simulation period is not well constrained by the inferred parameter values, suggesting the importance of including parametric uncertainty in future runoff projections.

58 GEOSCIENCES↗