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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

QuantifyML: How good is my machine learning model?

This paper presents an approach, QuantifyML, which employs model counting to assess the learnability and robustness of machine learning models. Typically the efficacy of machine learning models is determined by computing their accuracy statistically on test data sets. However, this may be misleading, if the test data is not representative of the problem that is being studied. Further, two different models may have the same accuracy on a given data set, measured statistically, but may be very different in their behavior on unseen data. Also, models with high accuracy could have poor adversarial robustness. In QuantifyML, our goal is to precisely quantify the extent to which machine learning models have learned and generalized from the given data. In QuantifyML, a trained model is translated into a C program, which is fed to the CBMC model checking tool to produce a formula in Conjunctive Normal Form (CNF), which in turn is analyzed with state-of-the-art model counters to efficiently obtain precise counts w.r.t different outputs. QuantifyML enables i) evaluating the learnability of models by comparing the counts for the outputs to ground truth, expressed as logical predicates (if available), ii) comparing the performance of different models that may be built with different machine learning algorithms (e.g., decision-trees vs. neural networks), and iii) quantifying the robustness of trained models around given inputs. Our evaluation demonstrates these applications of QuantifyML on decision trees and neural networks trained to learn relational properties of graphs, for which we know the ground truth, and to perform image classification, for which we do not have the ground truth, but we can quantify local robustness.

Deep Neural Networks↗
NASA NTRSDate not supplied

QuantifyML: How Good is My Machine Learning Model?

We present QuantifyML, which applies model counting to assess the learn ability, safety, and robustness of machine learning models. Typically, the efficacy of machine learning models is determined by computing their accuracy statistically on test datasets. However, this may be misleading, if the test data is not representative of the problem that is being studied. With QuantifyML we aim to precisely quantify the extent to which machine learning models have learned and generalized from the given data. In QuantifyML, a trained model is translated into aC program, which is fed to the CBMC model checking tool to produce a formula in Conjunctive Normal Form (CNF), which in turn is analyzed with state-of-the-art model counters to efficiently obtain precise countsw.r.t different outputs. QuantifyML enables i) evaluating the learnability of models by comparing the counts for the outputs to ground truth, ex-pressed as logical predicates (if available), ii) comparing the performance of different models that may be built with different machine learning algorithms (e.g., decision-trees vs. neural networks), and iii) quantifying the safety and robustness of trained models.

Deep Neural Networks↗
NASA NTRSDate not supplied

Potential of Materials to Impact Megawatt-Scale Electric Machines

High specific power density, megawatt-scale electric machines (motors and generators) are needed to enable megawatt-scale electric aircraft propulsion systems for single isle aircraft. Thermally insulating electrical insulation materials in the stator windings limits the ability to thermally manage the heat produced in these machines. Polymer-ceramic composites along with novel processing techniques offer viable options to improve the thermal conductivity of the electrical insulation system. This paper outlines current National Aeronautics and Space Administration’s Glenn Research Center efforts of developing several polymer-ceramic systems and processing techniques as they relate to electric machine insulation (including potting). There is also analysis of how these factors relate to machine performance.

electric macnhine↗
NASA NTRS2023

Influences of Varied Electrical Discharge Machining Operations on Surface Conditions of Several Nickel-Based Superalloys

Nickel-based superalloys designed for use in gas turbine engines blades are difficult and expensive to properly machine without undue surface damage, due in part to their superior mechanical properties at high temperatures. Numerically controlled electrical discharge machining (EDM) has progressed to commonly be used as a machining process for initial sectioning, detailed roughing, and even some finishing operations. The objective of this study was to examine the effect of EDM on resulting surface conditions of superalloy 718 after slicing using typical rough, semi-finish, and finish condition sets with a typical wire EDM machine. Surface roughness, residual stress, and microstructures were compared for these conditions. The varied EDM conditions influenced surface roughness as intended. The residual stresses and surface roughness directly corresponding to the EDM steps were determined. While roughness decreased when progressing from rough to finish EDM conditions, tensile residual stresses unexpectedly increased. Brief assessments after EDM of two higher performance powder metallurgy disk superalloys ME209 and LSHR indicated this inverse relationship of roughness versus tensile residual stress was also present for these superalloys, where tensile residual stresses were significantly enhanced.

superalloys↗
NASA NTRSDate not supplied

Improvements of the Load Schedule for the Machine Calibration of a Strain-Gage Balance

The load schedule for the calibration of a six-component force balance in a calibration machine was improved. Now, single-component loads are repeated in regular intervals during the calibration. This approach has several advantages. First, the number of single-component loads increases to about twenty-two percent of all loads and load combinations. Consequently, more accurate numerical estimates of the primary bridge sensitivities can be obtained if global regression is used for the analysis of the calibration data. In addition, single-component repeats make it possible to track the stability of the applied loads during the calibration process. Finally, interactions of single-component repeats can be compared with interactions that are observed during the application of manual loads to the balance. Machine calibration and manual data sets of two force balances are used to illustrate benefits of the new load schedule. It is shown in the examples how differences between the observed interactions of machine calibration and manual data can be quantified. The suggested improvements can also be implemented in the load schedule for the machine calibration of a moment or direct-read balance as long as single-component loads are included that are described in the design load format of the balance.

wind tunnel test↗
NASA NTRSDate not supplied

Concept Design of a 5 MW Axial Flux Partially Superconducting Electric Machine

Single aisle class and larger electric and hybrid electric airplanes require high performance electric machines with power levels greater than 1 MW. Partially superconducting machines with superconducting rotors cooled by cryocoolers and no-cryogenic stators are one possible solution for meeting the machine performance requirements at these power levels. In this paper, a conceptual design for a double-stator single-rotor axial-flux partially superconducting machine is presented. A design tool for the topology is presented and used to generate an initial concept design. High fidelity analysis of the concept design is used to access the feasibility of the concept design to meet its target performance metrics and find areas of refinement for the next iteration of the design tool and the design.

Thomas Tallerico↗
DOE OSTI2025

Machine Learning in the Context of Laser-Induced Breakdown Spectroscopy

The integration of machine learning (ML) with Laser-Induced Breakdown Spectroscopy (LIBS) has revolutionized the analytical capabilities of LIBS. The combi-nation of both methods enables more accurate and efficient data analysis. While LIBS itself is a powerful technique for elemental analysis, the vast amount of spectral data it generates can be hard to interpret. Machine learning addresses these challenges by leveraging algorithms that can learn from data, identify patterns, and make predictions without explicit programming for the interpretation of each specific task. In LIBS application, ML techniques are used to enhance various analytical processes. For example, ML algorithms can classify materials based on their spectral fingerprints, predict the concentration of elements in a sample, and identify underlying patterns within complex datasets. Here, this application improves the precision of LIBS analyses while significantly reducing the time required for data processing and interpretation. In this chapter, the fundamental concepts of ML will be discussed first. Following this, the process of data splitting and the importance of feature selection will be examined. Several machine learning methods will then be closely examined, exploring how each can benefit LIBS analysis and highlighting their respective advantages and shortcomings. This structured approach will provide a comprehensive understanding of the integration of ML in the context of LIBS analysis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Scientific machine learning for closure models in multiscale problems: A review

Here, closure problems are omnipresent when simulating multiscale systems, where some quantities and processes cannot be fully prescribed despite their effects on the simulation's accuracy. Recently, scientific machine learning approaches have been proposed as a way to tackle the closure problem, combining traditional (physics-based) modeling with data-driven (machine-learned) techniques, typically through enriching differential equations with neural networks. This paper reviews the different reduced model forms, distinguished by the degree to which they include known physics, and the different objectives of a priori and a posteriori learning. The importance of adhering to physical laws (such as symmetries and conservation laws) in choosing the reduced model form and choosing the learning method is discussed. The effect of spatial and temporal discretization and recent trends toward discretization-invariant models are reviewed. In addition, we make the connections between closure problems and several other research disciplines: inverse problems, Mori-Zwanzig theory, and multi-fidelity methods. In conclusion, much progress has been made with scientific machine learning approaches for solving closure problems, but many challenges remain. In particular, the generalizability and interpretability of learned models is a major issue that needs to be addressed further.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Ca X ML: Chemistry‐informed machine learning explains mutual changes between protein conformations and calcium ions in calcium‐binding proteins using structural and topological features

Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes. However, it is unclear whether the limited experimental data available can be effectively used to train models to accurately predict the charges of calcium-binding protein variants. Here, we developed a chemistry-informed, machine-learning algorithm that implements a game theoretic approach to explain the output of a machine-learning model without the prerequisite of an excessively large database for high-performance prediction of atomic charges. We used the ab initio electronic structure data representing calcium ions and the structures of the disordered segments of calcium-binding peptides with surrounding water molecules to train several explainable models. Network theory was used to extract the topological features of atomic interactions in the structurally complex data dictated by the coordination chemistry of a calcium ion, a potent indicator of its charge state in protein. Our design created a computational tool of Ca X ML, which provided a framework of explainable machine learning model to annotate ionic charges of calcium ions in calcium-binding proteins in response to the chemical changes in an environment. Our framework will provide new insights into protein design for engineering functionality based on the limited size of scientific data in a genome space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Embedded symmetric positive semi-definite machine-learned elements for reduced-order modeling in finite-element simulations with application to threaded fasteners

Here, we present a machine-learning strategy for finite element analysis of solid mechanics wherein we replace complex portions of a computational domain with a data-driven surrogate. In the proposed strategy, we decompose a computational domain into an “outer” coarse-scale domain that we resolve using a finite element method (FEM) and an “inner” fine-scale domain. We then develop a machine-learned (ML) model for the impact of the inner domain on the outer domain. In essence, for solid mechanics, our machine-learned surrogate performs static condensation of the inner domain degrees of freedom. This is achieved by learning the map from displacements on the inner-outer domain interface boundary to forces contributed by the inner domain to the outer domain on the same interface boundary. We consider two such mappings, one that directly maps from displacements to forces without constraints, and one that maps from displacements to forces by virtue of learning a symmetric positive semi-definite (SPSD) stiffness matrix. We demonstrate, in a simplified setting, that learning an SPSD stiffness matrix results in a coarse-scale problem that is well-posed with a unique solution. We present numerical experiments on several exemplars, ranging from finite deformations of a cube to finite deformations with contact of a fastener-bushing geometry. We demonstrate that enforcing an SPSD stiffness matrix drastically improves the robustness and accuracy of FEM–ML coupled simulations, and that the resulting methods can accurately characterize out-of-sample loading configurations with significant speedups over the standard FEM simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Part distortion monitoring in additive manufacturing using machining

In additive manufacturing, accumulation of residual stresses can result in severe part distortion from the desired preform shape. Current methods for in-situ part distortion monitoring in additive manufacturing typically require expensive sensors, or capital equipment, and require time-consuming post-processing to understand the shape deviation. This paper presents an in-situ method, in the context of hybrid manufacturing, for part distortion detection using machining of additively manufactured parts. As a surrogate, three test artifacts were used to represent different distorted geometries. The tool axis positions from the machine tool controller and the cutting power were monitored during a facing operation. Cutting power data was used to detect the tool entry and exit in the workpiece using a novel approach with power standard deviation metric. The workpiece geometry and distorted configuration was subsequently predicted for positional and rotational deviations to within 2 mm accuracy using synchronized tool position data with cutting power. The proposed method can be used in a hybrid (additive and subtractive) machine tool to periodically check part distortion in the additive build. The method is applicable for any additive process and is low-cost and computationally inexpensive.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning-enhanced design of lead-free halide perovskite materials using density functional theory

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl 4 , Rb 3 Mn 2 Cl 9 , Rb 4 MnCl 6 , Rb 3 MnCl 5 , RbMn 2 Cl 7 , RbMn 4 Cl 9 , and CsIn 2 Cl 7 . The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl 4 is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Here, through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A machine learning based approach to online electron reconstruction at CLAS12

Online reconstruction is key for monitoring purposes and real time analysis in High Energy and Nuclear Physics experiments. A necessary component of reconstruction algorithms is particle identification that combines information left by a particle passing through several detector components to identify the particle’s type. Of particular interest to electro-production Nuclear Physics experiments such as CLAS12 is electron identification which is used to trigger data recording. A machine learning approach was developed for CLAS12 to reconstruct and identify electrons by combining raw signals at the data acquisition level from several detector components. Here, this approach achieves an electron identification purity above 75% whilst retaining an efficiency close to 100%. The machine learning tools are capable of running at high rates exceeding the data acquisition rates and will allow electron reconstruction in real-time. This work enhances online analyses and monitoring and can contribute to improved triggering at CLAS12. This machine learning driven approach will also be crucial for experiments aiming to transition to streaming readout operations where online reconstruction will be a key component of the data taking paradigm.

Artificial intelligence↗
DOE OSTI2026

A hybrid Penman-Monteith and machine learning model for simulating evapotranspiration and its components

Integrating physical processes with machine learning has advanced evapotranspiration (ET) simulation, yet most hybrid models fail to partition total ET into its components: soil evaporation (E) and vegetation transpiration (T). This study introduces Residual Neural Network–Penman–Monteith (RNN-PM), a novel hybrid dual-source ET model designed to overcome this limitation. The model synergizes the physically-based Penman–Monteith framework with three specialized residual neural networks trained to estimate key conductance parameters (canopy conductance, soil surface conductance, and aerodynamic conductance). Furthermore this explicit parameterization allows for the direct partitioning of total ET. Validation at National Ecological Observatory Network (NEON) flux sites using high-frequency partitioned E and T shows that RNN-PM reliably reproduces ET and the transpiration fraction (T/ET). For ET, the model achieves an average Kling–Gupta efficiency (KGE) of 0.89 and a root-mean-square error (RMSE) of 0.55 mm/day; for T/ET, the KGE is 0.87 with an RMSE of 0.06. Furthermore, RNN-PM demonstrates robust generalization, accurately simulating ET and its components well beyond the initial training dataset, even under extreme climatic conditions. This study extended the analysis by comparing the RNN-PM model with seven established dual-source ET models. The results indicate that RNN-PM outperforms both conventional machine learning models and purely physical process-based models in simulating ET components in most cases. Among the purely physical process-based dual-source models, those based on surface temperature decomposition showed improved performance as the leaf area index (LAI) decreased when evaluated against high-frequency ET component datasets. In contrast, the performance of conductance-based dual-source models declined with decreasing LAI. Although purely machine learning-based models can produce relatively accurate simulations of ET components, they often exhibit limited generalization capability, an issue that the RNN-PM model effectively overcomes. Ultimately, the RNN-PM model represents a significant advance in simulating ET components, offering a novel and scalable approach for improving the representation of land–atmosphere interactions in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗
DOE OSTI2025

Confidence-weighted integration of human and machine judgments for superior decision-making

Large language models (LLMs) can surpass humans in certain forecasting tasks. What role does this leave for humans in the overall decision process? One possibility is that humans, despite performing worse than LLMs, can still add value when teamed with them. A human and machine team can surpass each individual teammate when team members’ confidence is well calibrated and team members diverge in which tasks they find difficult (i.e., calibration and diversity are needed). We simplified and extended a Bayesian approach to combining judgments using a logistic regression framework that integrates confidence-weighted judgments for any number of team members. Using this straightforward method, we demonstrated its effectiveness in both image classification and neuroscience forecasting tasks. Combining human judgments with one or more machines consistently improved overall team performance. Our hope is that this simple and effective strategy for integrating the judgments of humans and machines will lead to productive collaborations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine Learning-Guided Identification of PET Hydrolases from Natural Diversity

The enzymatic depolymerization of poly(ethylene terephthalate) (PET) is emerging as a leading chemical recycling technology for waste polyester. As part of this endeavor, new candidate enzymes identified from natural diversity can serve as useful starting points for enzyme evolution and engineering. In this study, we improved upon HMM searches by applying an iterative machine learning strategy to identify 400 putative PET-degrading enzymes (PET hydrolases) from naturally occurring homologs. Using high-throughput (HTP) experimental techniques, we successfully expressed and purified >200 enzyme candidates and assayed them for PET hydrolysis activity as a function of pH, temperature, and substrate crystallinity. From this library, we discovered 91 previously unknown PET hydrolases, 35 of which retain activity at pH 4.5 on crystalline material, which are conditions relevant to developing more efficient commercial processes. Notably, four enzymes showed equal to or higher activity than LCC-ICCG, a benchmark PET hydrolase, at this challenging condition in our screening assay, and 11 of which have pH optima <7. Using these data, we identified regions of PETases statistically correlated to activity at lower pH. We additionally investigated the effect of condition-specific activity data on trained machine learning predictors and found a precision (putative hit rate) improvement of up to 30% compared to a Hidden Markov Model alone. Our findings show that by pointing enzyme discovery toward conditions of interest with multiple rounds of experimental and machine learning, we can discover large sets of active enzymes and explore factors associated with activity at those conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗