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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A comparative study of machine learning models for predicting the state of reactive mixing

Mixing phenomena are important mechanisms controlling flow, species transport, and reaction processes in fluids and porous media. Accurate predictions of reactive mixing are critical for many Earth and environmental science problems such as contaminant fate and remediation, macroalgae growth, and plankton biomass evolution. Here, to investigate the evolution of mixing dynamics under different scenarios (e.g., anisotropy, fluctuating velocity fields), a finite-element-based numerical model was built to solve the fast, irreversible bimolecular reaction-diffusion equations to simulate a range of reactive-mixing scenarios. A total of 2,315 simulations were performed using different sets of model input parameters comprising various spatial scales of vortex structures in the velocity field, time-scales associated with velocity oscillations, the perturbation parameter for the vortex-based velocity, anisotropic dispersion contrast (i.e., ratio of longitudinal-to-transverse dispersion), and molecular diffusion. The outputs comprised concentration profiles of reactants and products. The inputs to and outputs from these simulations were concatenated into feature and label matrices, respectively, to train 20 different machine learning (ML) models intended to emulate system behavior. These 20 ML emulators, based on linear methods, Bayesian methods, ensemble learning methods, and multilayer perceptrons (MLPs), were trained to classify the state of mixing and predict three quantities of interest (QoIs) characterizing species production, decay (i.e., average concentration, square of average concentration), and degree of mixing (i.e., variances of species concentration). Unsurprisingly, linear classifiers and regressors failed to reproduce the QoIs; however, ensemble methods (classifiers and regressors) and the MLP model accurately classified the state of reactive mixing and the QoIs. Among ensemble methods, random forest and decision-tree-based AdaBoost faithfully predicted the QoIs. At run time, trained ML emulators produced results times faster than the finite-element simulations. Due to their low computational expense and high accuracy, ensemble and MLP models are excellent emulators for these numerical simulations and great utilities in uncertainty quantification exercises, which can require 1,000s of forward model runs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

National Fuel Cell Electric Vehicle Learning Demonstration (Final Report)

This report discusses key analysis results based on data from early 2005 through September 2011 from the U.S. Department of Energy's (DOE's) Controlled Hydrogen Fleet and Infrastructure Validation and Demonstration Project, also referred to as the National Fuel Cell Electric Vehicle (FCEV) Learning Demonstration. This report serves as one of many mechanisms to help transfer knowledge and lessonslearned within various parts of DOE's Fuel Cell Technologies Program, as well as externally to other stakeholders. It is the fifth and final such report in a series, with previous reports being published in July 2007, November 2007, April 2008, and September 2010.

08 HYDROGEN↗
DOE OSTI2025

Pd–Methyl Bond Energy─Property Correlations, Noncorrelations, Machine Learning Models, and Application to Polymerization Catalysis

Metal–carbon bonds are a key intermediate in a variety of homogeneous organometallic transformations and often determine the critical thermodynamics and kinetics of catalytic processes. Surprisingly, the influence of different ligands on metal–carbon bond strengths has been largely overlooked. Here, in this study, we evaluated nearly 700 experimental Pd–methyl complexes by calculating their bond dissociation energies using density functional theory (DFT) and compared these bond strengths to several fundamental molecular properties, and this revealed several surprising correlations and noncorrelations. Most surprising was that several fundamental properties, such as the bond length, bond force constant, and bond electron density, have no correlation with bond strength, despite these correlations often holding for main-group compounds. We were indeed able to identify key ligand-dependent chemical features/descriptors that provided a highly accurate machine learning model and provided insight into the general factors that control the Pd–carbon bond strength, such as radical delocalization and nucleophilicity. Insights gained from the Pd–Me bond energy analysis were then applied to CO migratory insertion steps that are part of copolymerization reactions.

binding energy↗
DOE OSTI2023

Cutting force estimation from machine learning and physics-inspired data-driven models utilizing accelerometer measurements

Monitoring cutting forces for process control may be challenging because force measurements typically require invasive instrumentation. To remedy this situation, two new methods were recently developed to estimate cutting forces in real time based on the use of on-machine accelerometer measurements. One method uses machine learning, while another uses a physics-inspired data-driven approach, to generate a model that estimates cutting forces from on-machine accelerations. The estimated forces from both approaches were compared against cutting force data collected during various milling operations on several machine tools. The results reveal the advantages and disadvantages of each model to estimate real-time cutting forces.

Vogl, Greg↗
DOE OSTI2025

Prediction of electric and magnetic fields from spectral data using machine learning algorithms for Doppler-free saturation spectroscopy diagnostics

The prediction of electric and magnetic field amplitudes from atomic spectral data is critical for plasma control in fusion devices such as tokamaks. Conventional approaches that rely on physics-based models are computationally expensive and unsuitable for real-time applications. In this work, we develop and benchmark three machine learning algorithms—simulation-based inference (SBI), fully connected neural networks (FCNN), and histogram-based gradient boosting regression (GBR-Hist)—to infer field intensities directly from Doppler-free saturation spectroscopy (DFSS) spectra. Synthetic datasets of spectra were generated using the EZSSS code and evaluated both with and without added Poisson noise to mimic experimental conditions. We find that SBI achieves the highest accuracy and robustness, FCNN provides a strong balance of accuracy and computational efficiency for real-time applications, and GBR-Hist offers the fastest inference but is more sensitive to noise. Furthermore, these results demonstrate the potential of machine learning to accelerate DFSS analysis and enhance its utility for plasma diagnostics and control.

Doppler-free saturation spectroscopy↗
DOE OSTI2022

Dual-Biometric Human Identification Using Radar Deep Transfer Learning

Accurate human identification using radar has a variety of potential applications, such as surveillance, access control and security checkpoints. Nevertheless, radar-based human identification has been limited to a few motion-based biometrics that are solely reliant on micro-Doppler signatures. This paper proposes for the first time the use of combined radar-based heart sound and gait signals as biometrics for human identification. The proposed methodology starts by converting the extracted biometric signatures collected from 18 subjects to images, and then an image augmentation technique is applied and the deep transfer learning is used to classify each subject. A validation accuracy of 58.7% and 96% is reported for the heart sound and gait biometrics, respectively. Next, the identification results of the two biometrics are combined using the joint probability mass function (PMF) method to report a 98% identification accuracy. To the best of our knowledge, this is the highest reported in the literature to date. Lastly, the trained networks are tested in an actual scenario while being used in an office access control platform to identify different human subjects. We report an accuracy of 76.25%.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Surface enrichment dictates block copolymer orientation

Orientation of block copolymer (BCP) morphology in thin films is critical to applications as nanostructured coatings. Despite being well-studied, the ability to control BCP orientation across all possible block constituents remains challenging. Here, in this study, we deploy coarse-grained molecular dynamics simulations to study diblock copolymer ordering in thin films, focusing on chain makeup, substrate surface energy, and surface tension disparity between the two constituent blocks. We explore the multi-dimensional parameter space of ordering using a machine-learning approach, where an autonomous loop using a Gaussian process (GP) control algorithm iteratively selects high-value simulations to compute. The GP kernel was engineered to capture known symmetries. The trained GP model serves as both a complete map of system response, and a robust means of extracting material knowledge. We demonstrate that the vertical orientation of BCP phases depends on several counter-balancing energetic contributions, including entropic and enthalpic material enrichment at interfaces, distortion of morphological objects through the film depth, and of course interfacial energies. BCP lamellae are found more resistant to these effects, and thus more robustly form vertical orientations across a broad range of conditions; while BCP cylinders are found to be highly sensitive to surface tension disparity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Deep learning: A guide for practitioners in the physical sciences

Machine learning is finding increasingly broad applications in the physical sciences. This most often involves building a model relationship between a dependent, measurable output, and an associated set of controllable, but complicated, independent inputs. We present a tutorial on current techniques in machine learning—a jumping-off point for interested researchers to advance their work. We focus on deep neural networks with an emphasis on demystifying deep learning. We begin with background ideas in machine learning and some example applications from current research in plasma physics. We discuss supervised learning techniques for modeling complicated functions, beginning with familiar regression schemes, and then advancing to more sophisticated deep learning methods. We also address unsupervised learning and techniques for reducing the dimensionality of input spaces. Along the way, we describe methods for practitioners to help ensure that their models generalize from their training data to as-yet-unseen test data. We describe classes of tasks—predicting scalars, handling images, and fitting time-series—and prepare the reader to choose an appropriate technique. We finally point out some limitations to modern machine learning and speculate on some ways that practitioners from the physical sciences may be particularly suited to help.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

MFNets: Multifidelity data-driven networks for Bayesian learning and prediction

This paper presents a multifidelity uncertainty quantification framework called MFNets. We seek to address three existing challenges that arise when experimental and simulation data from different sources are used to enhance statistical estimation and prediction with quantified uncertainty. Specifically, we demonstrate that MFNets can (1) fuse heterogeneous data sources arising from simulations with different parameterizations, e.g simulation models with different uncertain parameters or data sets collected under different environmental conditions; (2) encode known relationships among data sources to reduce data requirements; and (3) improve the robustness of existing multi-fidelity approaches to corrupted data. MFNets construct a network of latent variables (LVs) to facilitate the fusion of data from an ensemble of sources of varying credibility and cost. These LVs are posited as explanatory variables that provide the source of correlation in the observed data. Furthermore, MFNets provide a way to encode prior physical knowledge to enable efficient estimation of statistics and/or construction of surrogates via conditional independence relations on the LVs. We highlight the utility of our framework with a number of theoretical results which assess the quality of the posterior mean as a frequentist estimator and compare it to standard sampling approaches that use single fidelity, multilevel, and control variate Monte Carlo estimators. We also use the proposed framework to derive the Monte Carlo-based control variate estimator entirely from the use of Bayes rule and linear-Gaussian models -- to our knowledge the first such derivation. Finally, we demonstrate the ability to work with different uncertain parameters across different models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Machine learning surrogate of physics-based building-stock simulator for end-use load forecasting

Building energy models are used to simulate heat and mass transfer and estimate end-use load in buildings. With the proliferation of solar photovoltaics on residential and commercial buildings, increasingly, buildings are expected to provide grid services, for which accurate and computationally efficient building energy simulations and end-use load prediction are imperative. Existing building energy simulation tools, however, have significant computational overhead that make them less practical in real-time deployment for optimization, design, uncertainty quantification and control in building energy management systems. Here this article presents a data-driven machine learning model based on light gradient boosting method (LightGBM) as a surrogate for a physics-based simulator for residential buildings to predict end-use load. The machine learning based surrogate model accounts for time-series related variables, seasonality and trend component of end-use load, and history of end-use load. The accuracy of the surrogate model is assessed on the prediction of the load profiles of 100 different houses in Cook County, Illinois, USA. The LightGBM surrogate model is shown to reduce the root-mean-squared error by 53% relative to a reference decision tree (DT) based model reported previously in the literature. Moreover, the model predicts the load spikes and high-ramp rate events throughout the year which are often the Achilles heel of other models in the literature. The machine learning based surrogate model is demonstrated to be computationally efficient, with a ten-fold reduction in the computational time compared to a physics-based building energy simulation, and suitable for uncertainty analysis and real-time control of building characteristics in response to uncertainty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Transient Optimization of the Cryogenic Moderator System Controller at the Spallation Neutron Source for Improved Performance

The high-energy neutron beam generated at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory is moderated to use cold (slow) neutrons for scientific discoveries. The Cryogenic Moderator System (CMS) removes heat from the neutron beam using cryogenic hydrogen (H 2 ) moderators connected via heat exchangers to a helium (He) refrigeration loop that dissipates heat using a compressor-brake system. However, the CMS is affected by sporadic losses in beam power, referred to as "beam trips," as these events generate significant disturbances in cooling requirements. To accommodate the heat load transients during beam trips, the CMS uses a decentralized control strategy consisting of four flow valves and one electric heater adjusted by independent proportional-integral (PI) controllers. During the CMS’s initial commissioning, the PI gains were calibrated based only on tracking performance, overlooking their effectiveness in disturbance rejection. A data-driven, control-oriented closed-loop model was developed to recalibrate the PI gains and minimize the transient disturbances caused by beam trips. The model consists of three main components: (1) a physics-based model of the He refrigeration loop, (2) a machine-learning model of the cryogenic H 2 cooling trains, and (3) the control logic used for feedback set-point tracking. Experimental results showed that the recalibrated gains obtained in this study improved the CMS’s transient response during beam trips.

Maldonado Puente, Bryan↗
DOE OSTI2023

Deep reinforcement learning to discover multi-fuel injection strategies for compression ignition engines

Over the past several decades, regulation of compression ignition engine emissions has become increasingly stringent as concern about the environmental and health implications of these emissions has grown. These changing constraints have led to a series of new, alternative fuel injection strategies that aim to maintain power output while reducing in-cylinder generated emissions by operating in the low-temperature combustion (LTC) regime. These advanced injection strategies are created and retuned for individual combinations of engine geometry, fuel, and emissions constraints. Deep reinforcement learning has been shown to be an effective alternative to traditional optimization approaches for highly combinatorial control problems, such as discovering the optimal injection schedules for compression ignition engines. In this study, we deploy a previously presented deep reinforcement learning framework to iteratively optimize a series of engine geometries over a range of increasingly strict NO x emissions regulations. We then examine the resulting injection schedules. We discuss the potential for using this deep reinforcement learning framework for fuel selection screening and for discovering unique injection strategies for different engine geometries and future emissions standards.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Time Sequence Machine Learning-Based Data Intrusion Detection for Smart Voltage Source Converter-Enabled Power Grid

Smart inverters of distributed energy resources can enable cloud computing, condition monitoring, result visualization, remote control, and peer-to-peer energy trading in advanced power systems. However, the advent of data injection attacks in the communication architecture can alter measurement characteristics of power grids and have devastating consequences. In this article, we propose a time sequence machine learning-based anomaly detection methodology for detecting cyber intrusion into control signal setpoints and dc voltage signal measurement bias of the voltage source converter (VSC) in wind generators. We first investigated the effects of four types of denial of service, tampering signal, and stealthy-type data intrusion attacks on smart VSCs and overall wind farms. We then proposed a novel time sequence machine learning-based intrusion detection framework that can be implemented to detect different cyberattacks in the VSCs. The performance of the proposed framework has been compared with that of autoencoder and clustering-based intrusion detection framework. The proposed framework was validated by using the IEEE 39 bus power system in the presence of four wind farms in different locations. Using several metrics for intrusion detection performance, we validated the effectiveness of the proposed framework.

42 ENGINEERING↗
DOE OSTI2024

Quantifying wildfire drivers and predictability in boreal peatlands using a two-step error-correcting machine learning framework in TeFire v1.0

Abstract. Wildfires are becoming an increasing challenge to the sustainability of boreal peatland (BP) ecosystems and can alter the stability of boreal carbon storage. However, predicting the occurrence of rare and extreme BP fires proves to be challenging, and gaining a quantitative understanding of the factors, both natural and anthropogenic, inducing BP fires remains elusive. Here, we quantified the predictability of BP fires and their primary controlling factors from 1997 to 2015 using a two-step correcting machine learning (ML) framework that combines multiple ML classifiers, regression models, and an error-correcting technique. We found that (1) the adopted oversampling algorithm effectively addressed the unbalanced data and improved the recall rate by 26.88 %–48.62 % when using multiple datasets, and the error-correcting technique tackled the overestimation of fire sizes during fire seasons; (2) nonparametric models outperformed parametric models in predicting fire occurrences, and the random forest machine learning model performed the best, with the area under the receiver operating characteristic curve ranging from 0.83 to 0.93 across multiple fire datasets; and (3) four sets of factor-control simulations consistently indicated the dominant role of temperature, air dryness, and climate extreme (i.e., frost) for boreal peatland fires, overriding the effects of precipitation, wind speed, and human activities. Our findings demonstrate the efficiency and accuracy of ML techniques in predicting rare and extreme fire events and disentangle the primary factors determining BP fires, which are critical for predicting future fire risks under climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Simulating a Reactor with PID Temperature Control

A Simulation of a Reactor, Built Using CrowPis, which are simple and accessible programmable systems of various electronics, as ground stations and a Box containing heaters as the reactor. The goal of this project is to learn various skills and to demonstrate the feasibility of a simulated reactor, utilizing a PID control and wireless connectivity.

42 - ENGINEERING↗
DOE OSTI2021

The phylogenetic roots of addiction: compulsive drug seeking, natural and drug-sensitive reward, and the acquisition of learned habits

Our rational faculties permit us humans to maximize the utility of our actions. We perform a fundamental type of cost-benefit analysis in which we frame a problem, assign values to the different paths, and then choose from among a set of available options, the course that promises the most favorable outcome. So why then does addiction appear to be so impervious to the associated costs, so unaffected by undesired consequences, and ultimately so resistant to cognitive oversight? The answer may likely be found in the fact that the drivers for compulsive drug seeking and drug taking are located in affective brain circuits, circuits that are structured and patterned by learning with repeated activation. These deep processes exhibit significant resistance to control by our cognitive faculties. The general consensus is that addiction arises from mechanisms that overvalue the magnitude of reward, discount the associated risks, and thereby bias individuals towards compulsive pursuit of addictive drugs. Behavioral disruption and dependence appear to arise at the intersection of a number of connected but separate phenomena: expectations for the occurrence of specific events, behaviors that seek encounters with them, the ability to notice and learn nonrandom, co-occurring conditions, the prediction and valuation of consequences, the forming of enduring memories, and the drivers of focused behavior through compulsion, habits, and acquired routines. It is important to recognize that each one of these individual faculties are present and well developed across the entire phylogenetic tree of bilateral metazoans. The goal of this special volume is dedicated to exploring the degree to which inherent elements can account for addiction and addiction-associated phenomena. In much of the literature on addiction, the underlying processes are often viewed as distinctly mammalian, arising, in part, from the strong cognitive capacities of this taxon. Some phenomena may even be regarded to exist only in primates, or even solely in humans. This supposition arises from the fact that studies are conducted almost exclusively in mammals and primates, while evolutionary antecedents of the behavior are rarely considered. A more comprehensive perspective that examines drug reward and reinforcement in a wider range of organisms demonstrates that many of the component traits are actually well developed across the greater metazoan lineage, and they may well predate the emergence of a mammalian clade by a wide margin. The collection of papers assembled here supports the notion that the capacity to associate cues and quences has not arisen in mammals de novo. Rather, the neural mechanisms for detecting contingencies and for predicting future outcomes are very deeply rooted across broad phylogenetic divisions. Our understanding of an ability to associate paired events has been enriched by work in invertebrate preparations in both classical and operant conditioning scenarios [Cook and Carew, 1986, 1989a, 1989b]. The ability to learn allows us to connect cues and behavioral actions to their associated consequences. Pavlovian conditioning enriches surrounding cues with predictive value. Outcomes with positive valence generate appetitive responses and approach to the associated cues, while those perceived as aversive bring cue avoidance and withdrawal. Humans are not the only life forms capable of such short- and long-term modulations of behavior

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Memristor design rules for dynamic learning and edge processing applications

The ability to dynamically learn and adapt to changes in the environment is one of the hallmarks of biological systems. In this work, we identify the subset of the design space of memristive materials that is optimal for dynamic learning applications. Using an architecture inspired on the learning center of the insect brain, we implement a model system consisting of a discrete implementation of spiking neurons where dynamic learning takes place on a set of plastic synapses formed by memristor pairs in a crossbar array. Using two separate benchmarks, one comprising the dynamic learning of the Modified National Institute of Standards and Technology dataset and another one targeting one shot learning, we have identified the key properties that memristive materials should have to be optimal dynamic learners. The results obtained show that a fine degree of control of the memristor internal state is key to achieve high classification accuracy during dynamic learning but that within this optimal region learning is extremely robust both to device variability and to errors in the writing of the internal state, in all cases allowing for 2 sigma variations greater than 40% without significant loss of accuracy, hence overcoming two of the perceived limitations of memristors. By additionally requiring that learning takes place concurrently to information processing, we are able to derive a set constraints to the memristor dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multi-contrast machine learning improves schistosomiasis diagnostic performance

Schistosomiasis currently affects over 250 million people and remains a public health burden despite ongoing global control efforts. Conventional microscopy is a practical tool for diagnosis and screening ofSchistosoma haematobium, but identification of eggs requires a skilled microscopist. Here we present a machine learning (ML)-based strategy for automated detection ofS. haematobiumthat combines two imaging contrasts, brightfield (BF) and darkfield (DF), to improve diagnostic performance. We collected BF and DF images of urine samples, many of them containingS. haematobiumeggs, during two different field studies in Côte d’Ivoire using a mobile phone-based microscope, the SchistoScope. We then trained separate egg-detection ML models and compared the patient-level performance of BF and DF models alone to combinations of BF and DF models, using annotations from trained microscopists as the gold standard. We found that models trained on DF images, and almost all BF and DF combinations, performed significantly better than models trained on BF images only. When models were trained on images from the first field study (n = 349 patients, 748 images of each contrast), patient-level classification performance on patient images from the second study (n = 375 patients, 752 images of each contrast) met the WHO Diagnostic Target Product Profile (TPP) sensitivity and specificity for the monitoring and evaluation use case (sensitivity for all models and combinations was >75% when evaluated at a confidence score threshold that resulted in specificity >96.5%). When we used images from both field studies for the training set, performance of the models was improved. Overall, this work shows that the use of DF and BF increases the performance of ML models on images from devices with low-cost optics, while retaining the portability, power, and time-to-results of the WHO’s diagnostic TPP. DF requires no additional sample preparation and does not increase the complexity of the imaging system. It thus offers a practical means to improve performance of automated diagnostics forS. haematobiumas well as other microscopy-based diagnostics.

Infectious Diseases↗