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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Extended dark energy analysis using DESI DR2 BAO measurements

We conduct an extended analysis of dark energy constraints, in support of the findings of the Dark Energy Spectroscopic Instrument (DESI) second data release cosmology key paper, including DESI data, Planck cosmic microwave background observations, and three different supernova compilations. Using a broad range of parametric and nonparametric methods, we explore the dark energy phenomenology and find consistent trends across all approaches, in good agreement with the 𝑤 0⁢ 𝑤 𝑎⁢ CDM (cold dark matter) key paper results. Even with the additional flexibility introduced by nonparametric approaches, such as binning and Gaussian processes, we find that extending Λ⁢ CDM to include a two-parameter 𝑤⁡(𝑧) is sufficient to capture the trends present in the data. Finally, we examine three dark energy classes with distinct dynamics, including quintessence scenarios satisfying 𝑤 ≥ −1, to explore what underlying physics can explain such deviations. The current data indicate a clear preference for models that feature a phantom crossing; although alternatives lacking this feature are disfavored, they cannot yet be ruled out. Our analysis confirms that the evidence for dynamical dark energy, particularly at low redshift (𝑧 ≲ 0.3), is robust and stable under different modeling choices.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Construction of the damped Ly⁢𝛼 absorber catalog for DESI DR2 Ly⁢𝛼 BAO

We present the Damped Ly⁢𝛼 Toolkit for automated detection and characterization of damped Ly⁢𝛼 absorbers (DLAs) in quasar spectra. Our method uses quasar spectral templates with and without absorption from intervening DLAs to reconstruct observed quasar forest regions. The best-fitting model determines whether a DLA is present while estimating the redshift and HI column density. With an optimized quality cut on detection significance (Δ⁢𝜒$^{2}_{𝑟}$ >0.03), the technique achieves an estimated 80% purity and 79% completeness when evaluated on simulated spectra with S/N>2 that are free of broad absorption lines (BALs). We provide a catalog containing candidate DLAs from the DLA Toolkit detected in DESI DR1 quasar spectra, of which 21 719 were found in S/N>2 spectra with predicted log 10 ⁡(𝑁 𝙷𝙸 )>20.3 and detection significance Δ⁢𝜒$^{2}_{𝑟}$ >0.03. We compare the Damped Ly⁢𝛼 Toolkit to two alternative DLA finders based on a convolutional neural network and Gaussian process models. We present a strategy for combining these three techniques to produce a high-fidelity DLA catalog from DESI DR2 for the Ly⁢𝛼 forest baryon acoustic oscillation measurement. The combined catalog contains 41 152 candidate DLAs with log 10 ⁡(𝑁 𝙷𝙸 )>20.3 from quasar spectra with S/N>2. We estimate this sample to be approximately 85% pure and 79% complete when BAL quasars are excluded.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Classifying and analyzing small-angle scattering data using weighted k nearest neighbors machine learning techniques

A consistent challenge for both new and expert practitioners of small-angle scattering (SAS) lies in determining how to analyze the data, given the limited information content of said data and the large number of models that can be employed. Machine learning (ML) methods are powerful tools for classifying data that have found diverse applications in many fields of science. Here, ML methods are applied to the problem of classifying SAS data for the most appropriate model to use for data analysis. The approach employed is built around the method of weighted k nearest neighbors (wKNN), and utilizes a subset of the models implemented in the SasView package (https://www.sasview.org/) for generating a well defined set of training and testing data. The prediction rate of the wKNN method implemented here using a subset of SasView models is reasonably good for many of the models, but has difficulty with others, notably those based on spherical structures. A novel expansion of the wKNN method was also developed, which uses Gaussian processes to produce local surrogate models for the classification, and this significantly improves the classification accuracy. Further, by integrating a stochastic gradient descent method during post-processing, it is possible to leverage the local surrogate model both to classify the SAS data with high accuracy and to predict the structural parameters that best describe the data. The linking of data classification and model fitting has the potential to facilitate the translation of measured data into results for both novice and expert practitioners of SAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Feasibility of Correlation-Aware Inference and Universal Precision Scaling in Bonse–Hart Ultra-Small-Angle Neutron Scattering

Bonse–Hart ultra-small-angle neutron scattering (USANS) provides access to micrometre-scale structure, but useful measurements often require long counting times. In this work, we test whether the expected smoothness of the scattering profile can be exploited to improve data quality at lower counting statistics. We apply a Gaussian-process-based method to Bonse–Hart USANS data and evaluate its performance on pseudo-measurements generated from high-statistics experiments under Poisson statistics. This provides a stringent test of how well the underlying I(Q) profile can be reconstructed when the available counts are substantially reduced. We further show that, in the counting-limited regime, the reconstruction error follows a universal scaling behaviour that differs from the usual independent-counting expectation. At higher counts, the improvement crosses over to a resolution-limited regime set by analyser-angle discretization and rocking-curve width. These results clarify when correlation-aware inference is useful in USANS and provide a practical basis for improving measurement efficiency and beam-time usage.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗
DOE OSTI2024

A general Bayesian algorithm for the autonomous alignment of beamlines

Autonomous methods to align beamlines can decrease the amount of time spent on diagnostics, and also uncover better global optima leading to better beam quality. The alignment of these beamlines is a high-dimensional expensive-to-sample optimization problem involving the simultaneous treatment of many optical elements with correlated and nonlinear dynamics. Bayesian optimization is a strategy of efficient global optimization that has proved successful in similar regimes in a wide variety of beamline alignment applications, though it has typically been implemented for particular beamlines and optimization tasks. In this paper, we present a basic formulation of Bayesian inference and Gaussian process models as they relate to multi-objective Bayesian optimization, as well as the practical challenges presented by beamline alignment. We show that the same general implementation of Bayesian optimization with special consideration for beamline alignment can quickly learn the dynamics of particular beamlines in an online fashion through hyperparameter fitting with no prior information. We present the implementation of a concise software framework for beamline alignment and test it on four different optimization problems for experiments on X-ray beamlines at the National Synchrotron Light Source II and the Advanced Light Source, and an electron beam at the Accelerator Test Facility, along with benchmarking on a simulated digital twin. We discuss new applications of the framework, and the potential for a unified approach to beamline alignment at synchrotron facilities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A machine learning degradation model for electrochemical capacitors operated at high temperature

Electrochemical capacitors (ECs) have only recently been considered as an alternative power source for telemetry sensors of drilling equipment for geothermal or oil and gas exploration. The lifecycle analysis and modelling of ECs is underrepresented in literature in comparison to other storage devices e.g. Li-ion batteries. This paper investigates the degradation of ECs when cycled outside the manufacturer-specified operating temperature envelope and proposes a machine learning-based approach for modelling the degradation. Experimental results show that end of life, defined as a 30% decrease in capacitance, occurs at 1,000 cycles when the environmental temperature exceeds the maximum operating temperature by 30%. The life-cycle test data is then used as an input to a Gaussian process regression (GPR) algorithm to predict the capacitance fade trend. The GPR is validated on a total of nine commercial cells from two different manufacturers, achieving an average root mean squared percent error of less than 2% and a mean calibration score of 93% when referenced to a 95% confidence interval. The model can be utilized to determine the EC degradation rate at a range of operating temperature values.

42 ENGINEERING↗
DOE OSTI2022

Designing Monte Carlo Simulation and an Optimal Machine Learning to Optimize and Model Space Missions

This paper investigates applying artificial intelligence (AI) algorithms to attitude control system of satellites to optimally tune the controller using high performance computing. This methodology is applied to the Virtual Telescope for X-ray Observation mission, which is a precise formation of two separate spacecraft observing multiple objects in the space in the X-ray domain. The mission is divided into phases based on the instrumentation and the mission goal. To reach an stable precise formation robust to stochastic slew and slew rate (i.e., Euler angles and angular velocities) in a minimal constrained time T , consumed energy of the attitude control system, denoted as E, and root-mean-square state error of attitude control system, denoted as e, are minimized. Monte-Carlo simulation is used for the sensitivity analysis of optimization and designing a controller. Deep neural networks (DNN), Gaussian processes (GP), and support vector regression (SVR) learn this optimization as a surrogate model, while their hyperparameters are optimized in a novel approach. THETA supercomputer at Argonne Leadership Computing Facility (ALCF) is used for optimizing the hyperparameters of DNN. The surrogate model meets the requirements of the mission, and it shows a better performance over the optimization and Monte-Carlo. The optimal DNN can satisfy the mission requirements e and T while reducing E for 90% compared to the other given methods.

42 ENGINEERING↗
DOE OSTI2026

A Machine Learning based Approach of Estimating Equivalent Circuit Model Parameters at Different SoCs of Li-ion Batteries from Voltage Relaxation

Abstract: In this study, an approach of estimating the equivalent circuit model (ECM) parameters for Li-ion batteries (LIBs) is proposed based on the voltage value at different intervals while relaxing the LIB after discharge. The typical approach for estimating ECM parameters of a LIB is to conduct electrochemical impedance spectroscopy (EIS) measurements at different frequencies and fit them to a predefined circuit model, which requires additional measuring arrangements and specialized devices. The proposed methodology utilizes four different voltages at 0s, 60s, 360s, and 1800s alongside the specific state of charge (SoC) value for a specific constant discharge current value of ~1C until the relaxation stage to train and evaluate three regression-based machine learning models— Support Vector Regression (SVR), Extreme Gradient Boosting (XGBoost), and Gaussian Process Regression (GPR)—for estimating the ECM parameters of the selected model. Bayesian optimization is employed for hyperparameter tuning to achieve optimal performance for all the regressor models, among which, the GPR provided the best performance with the root-mean-squared error (RMSE) of less than 4x10-4 on average for the resistive components and less than 0.27 for capacitive components with excellent R2 scores. The simplicity of the approach enables it to eliminate the need for sophisticated measuring equipment and computation power.

Sagar, Md. Samiul [The University of Alabama (UA)]↗
DOE OSTI2018

Modeling I/O Performance Variability Using Conditional Variational Auto Encoders

Storage system performance modeling is crucial for efficient use of heterogeneous shared resources on leadership class computers. Variability in application performance, particularly variability arising from concurrent applications sharing I/O resources, is a major hurdle in the development of accurate performance models. We adopt a deep learning approach based on conditional variational auto encoders (CVAE) for I/O performance modeling, and use it to quantify performance variability. We illustrate our approach using the data collected on Edison, a production supercomputing system at the National Energy Research Scientific Computing Center (NERSC). The CVAE approach is investigated by comparing it to a previously proposed sensitivity-based Gaussian process (GP) model. We find that the CVAE model performs slightly better than the GP model in cases where training and testing data come from different applications, since CVAE can inherently leverage the whole data from multiple applications whereas GP partitions the data and builds separate models for each partition. Hence, the CVAE offers an alternative modeling approach that does not need preprocessing; it has enough flexibility to handle data from a wide variety of applications without changing the inference approach.

I/O perfornance variability↗
DOE OSTI2023

Accelerating Scientific Simulations with Bi-Fidelity Weighted Transfer Learning

High-fidelity modeling is an essential design tool for many engineering applications. However, for complex systems, computational cost can be a limiting factor. Analyzing parameter sensitivity, uncertainty quantification, and design optimization require many model evaluations. Surrogate models are often used to develop the relationship between model parameters and quantities of interest. However, in the case of complex systems, surrogate models require several degrees of freedom and, thus, a large number of data points to determine the correct dependencies. For many applications, this may be prohibitively expensive. The reduction of computational requirements can be achieved by leveraging low-fidelity models. Low-fidelity models represent the system at a coarser resolution with the advantage of computational efficiency. Therefore, a bi-fidelity modeling paradigm, which augments the accuracy of a low-fidelity model in a computationally efficient manner by invoking limited runs of a high-fidelity model, can be leveraged to sufficiently balance the accuracy and computational requirements. In this work, a bi-fidelity weighted transfer learning method using neural networks was applied to a computational fluid dynamics heat transfer modeling problem. The transfer learning advantage was investigated as a function of hyperparameters. Our main finding is that the use of a bi-fidelity modeling paradigm achieves accuracy close to that of a high-fidelity Gaussian process model while significantly reducing computational cost. The bi-fidelity model achieves comparable performance with 90 high-fidelity samples-that is, 60% less than the samples needed to achieve similar accuracy without the use of bi-fidelity modeling,

Borowiec, Katarzyna↗
DOE OSTI2021

Multi Time-scale Imputation aided State Estimation in Distribution System

With the transition to a smart grid, we are witnessing a significant growth in sensor deployments and smart metering infrastructure in the distribution system. However, information from these sensors and meters are typically unevenly sampled at different time-scales and are incomplete. It is critical to effectively aggregate these information sources for situational awareness. In order to reconcile the heterogeneous multi-scale time-series data, we present a multi-task Gaussian process framework. This framework exploits the spatio-temporal correlation across the time-series data to impute data at any desired timescale while providing confidence bounds on the imputations. The value of the imputed data for distribution system operation is illustrated via a matrix completion based state estimation strategy. Results on the IEEE 37 bus distribution system reveals the superior performance of the proposed approach relative to linear interpolation approaches.

Dahale, Shweta↗
DOE OSTI2021

Decentralized Voltage Control of Large-Scale Distribution System with PVs Based on MADRL

This paper proposes a model-free decentralized control framework for the voltage regulation of large-scale distribution systems through the coordinated control of PV inverters. This is achieved by developing a novel interaction mechanism between the surrogate model and the centralized training and decentralized execution multiagent deep reinforcement learning framework. Specifically, the sparse Gaussian processes regression method is first utilized to develop the surrogate model of the original distribution system for reward calculation during the training stage, where each agent represents a sub-region in the centralized fashion for coordination strategy learning. After that, the learned control rules are used to inform controllers within each sub-region for real-time decisions with only local measurements. Comparative tests among various methods on the EPRI Ckt5 test system demonstrate the effectiveness of the proposed method.

distribution system↗
DOE OSTI2024

Scalable Risk Assessment of Rare Events in Power Systems With Uncertain Wind Generation and Loads

Risk assessment of rare events has become increasingly important in power system planning and operation with the increasing integration of renewable energy and the presence of system uncertainties. However, quantifying the risk posed by rare events via the traditional method, i.e., Monte Carlo sampling (MCS), incurs substantial computational expense stemming from the vast ensemble of power flow simulations. To accelerate the assessment, this paper proposes a Deep Neural Network (DNN)-kernelized vector-valued Gaussian Process (VVGP) approach with excellent computational efficiency while maintaining high accuracy. Consequently, serving as a surrogate model for the power flow solver, the DNN-kernelized VVGP enables significantly faster but accurate risk assessment compared to the power flow solver. The developed surrogate model evaluates low-order N - k events that contain more than 90% instances by adeptly capturing the topological features while the high-order N - k events are assessed via a power flow solver, thereby striking a balance between computational efficiency and uncertainty quantification accuracy. Moreover, the model incorporates a Support Vector Machine (SVM) classifier to resample concerning low-probability tail events to counteract the biases potentially introduced during the DNN-kernelized VVGP evaluations. Simulations conducted on the modified IEEE 24-bus, 118-bus, and European 1354-bus systems demonstrate that the proposed method maintains the accuracy benchmark set by MCS while significantly reducing computational demands in large-scale power systems as compared to other state-of-the-art methods.

17 WIND ENERGY↗
DOE OSTI2026

Selecting Critical Scenarios of DER Adoption in Distribution Grids Using Bayesian Optimization

We develop a new methodology to select scenarios of DER adoption most critical for distribution grids. Anticipating risks of future voltage and line flow violations due to additional PV adopters is central for utility investment planning but continues to rely on deterministic or ad hoc scenario selection. We propose a highly efficient search framework based on multi-objective Bayesian Optimization. We treat underlying grid stress metrics as computationally expensive black-box functions, approximated via Gaussian Process surrogates and design an acquisition function based on probability of scenarios being Pareto-critical across a collection of line- and bus-based violation objectives. Our approach provides a statistical guarantee and offers an order of magnitude speed-up relative to a conservative exhaustive search. Case studies on realistic feeders with 200-400 buses demonstrate the effectiveness and accuracy of our approach.

Mulkin, Olivier↗
DOE OSTI2021

Enriching Load Data Using Micro-PMUs and Smart Meters

In modern distribution systems, load uncertainty can be fully captured by micro-PMUs, which can record high-resolution data; however, in practice, micro-PMUs are installed at limited locations in distribution networks due to budgetary constraints. In contrast, smart meters are widely deployed but can only measure relatively low-resolution energy consumption, which cannot sufficiently reflect the actual instantaneous load volatility within each sampling interval. In this paper, we have proposed a novel approach for enriching load data for service transformers that only have low-resolution smart meters. The key to our approach is to statistically recover the high-resolution load data, which is masked by the low-resolution data, using trained probabilistic models of service transformers that have both high- and low-resolution data sources, i.e., micro-PMUs and smart meters. The overall framework consists of two steps: first, for the transformers with micro-PMUs, a Gaussian Process is leveraged to capture the relationship between the maximum/minimum load and average load within each low-resolution sampling interval of smart meters; a Markov chain model is employed to characterize the transition probability of known high-resolution load. Next, the trained models are used as teachers for the transformers with only smart meters to decompose known low-resolution load data into targeted high-resolution load data. The enriched data can recover instantaneous load uncertainty and significantly enhance distribution system observability and situational awareness. Here, we have verified the proposed approach using real high- and low-resolution load data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Evaluating Optimization Strategies for Engine Simulations Using Machine Learning Emulators

This work evaluates different optimization algorithms for computational fluid dynamics (CFD) simulations of engine combustion. Due to the computational expense of CFD simulations, emulators built with machine learning algorithms were used as surrogates for the optimizers. Two types of emulators were used: a Gaussian process (GP) and a weighted variety of machine learning methods called SuperLearner (SL). The emulators were trained using a dataset of 2048 CFD simulations that were run concurrently on a supercomputer. The design of experiments (DOE) for the CFD runs was obtained by perturbing nine input parameters using a Monte-Carlo method. The CFD simulations were of a heavy duty engine running with a low octane gasoline-like fuel at a partially premixed compression ignition mode. Ten optimization algorithms were tested, including types typically used in research applications. Each optimizer was allowed 800 function evaluations and was randomly tested 100 times. The optimizers were evaluated for the median, minimum, and maximum merits obtained in the 100 attempts. Some optimizers required more sequential evaluations, thereby resulting in longer wall clock times to reach an optimum. The best performing optimization methods were particle swarm optimization (PSO), differential evolution (DE), GENOUD (an evolutionary algorithm), and micro-genetic algorithm (GA). These methods found a high median optimum as well as a reasonable minimum optimum of the 100 trials. Moreover, all of these methods were able to operate with less than 100 successive iterations, which reduced the wall clock time required in practice. Two methods were found to be effective but required a much larger number of successive iterations: the DIRECT and MALSCHAINS algorithms. A random search method that completed in a single iteration performed poorly in finding optimum designs but was included to illustrate the limitation of highly concurrent search methods. The last three methods, Nelder–Mead, bound optimization by quadratic approximation (BOBYQA), and constrained optimization by linear approximation (COBYLA), did not perform as well.

Probst, Daniel M.↗
DOE OSTI2021

A Multi-Objective Bayesian Optimization Approach Using the Weighted Tchebycheff Method

Abstract Bayesian optimization (BO) is a low-cost global optimization tool for expensive black-box objective functions, where we learn from prior evaluated designs, update a posterior surrogate Gaussian process model, and select new designs for future evaluation using an acquisition function. This research focuses upon developing a BO model with multiple black-box objective functions. In the standard multi-objective (MO) optimization problem, the weighted Tchebycheff method is efficiently used to find both convex and non-convex Pareto frontiers. This approach requires knowledge of utopia values before we start optimization. However, in the BO framework, since the functions are expensive to evaluate, it is very expensive to obtain the utopia values as a prior knowledge. Therefore, in this paper, we develop a MO-BO framework where we calibrate with multiple linear regression (MLR) models to estimate the utopia value for each objective as a function of design input variables; the models are updated iteratively with sampled training data from the proposed MO-BO. These iteratively estimated mean utopia values are used to formulate the weighted Tchebycheff MO acquisition function. The proposed approach is implemented in two numerical test examples and one engineering design problem of optimizing thin tube geometries under constant loading of temperature and pressure, with minimizing the risk of creep-fatigue failure and design cost, along with risk-based and manufacturing constraints. Finally, the model accuracy with frequentist, Bayesian and without MLR-based calibration are compared to true Pareto solutions.

Engineering↗
DOE OSTI2021

srMO-BO-3GP: A sequential regularized multi-objective Bayesian optimization for constrained design applications using an uncertain Pareto classifier

Bayesian optimization (BO) is an efficient and flexible global optimization framework that is applicable to a very wide range of engineering applications. To leverage the capability of the classical BO, many extensions, including multi-objective, multi-fidelity, parallelization, and latent-variable modeling, have been proposed to address the limitations of the classical BO framework. In this work, we propose a novel multi-objective BO formalism, called srMO-BO-3GP, to solve multi-objective optimization problems in a sequential setting. Three different Gaussian processes (GPs) are stacked together, where each of the GPs is assigned with a different task. The first GP is used to approximate a single-objective computed from the multi-objective definition, the second GP is used to learn the unknown constraints, and the third one is used to learn the uncertain Pareto frontier. At each iteration, a multi-objective augmented Tchebycheff function is adopted to convert multi-objective to single-objective, where the regularization with a regularized ridge term is also introduced to smooth the single-objective function. Finally, we couple the third GP along with the classical BO framework to explore the convergence and diversity of the Pareto frontier by the acquisition function for exploitation and exploration. The proposed framework is demonstrated using several numerical benchmark functions, as well as a thermomechanical finite element model for flip-chip package design optimization.

42 ENGINEERING↗