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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Physics-informed transformation toward improving the machine-learned NLTE models of ICF simulations

The integration of machine-learning techniques into inertial confinement fusion (ICF) simulations has emerged as a powerful approach for enhancing computational efficiency. By replacing the costly nonlocal thermodynamic equilibrium (NLTE) model with machine-learning models, significant reductions in calculation time have been achieved. However, determining how to optimize machine-learning-based NLTE models in order to match ICF simulation dynamics remains challenging, underscoring the need for physically relevant error metrics and strategies to enhance model accuracy with respect to these metrics. Thus, we propose novel physics-informed transformations designed to emphasize energy transport, use these transformations to establish new error metrics, and demonstrate that they yield smaller errors within reduced principal-component spaces compared to conventional transformations. Published by the American Physical Society 2025

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1979

Learning with imperfectly labeled patterns

The problem of learning in pattern recognition using imperfectly labeled patterns is considered. The performance of the Bayes and nearest neighbor classifiers with imperfect labels is discussed using a probabilistic model for the mislabeling of the training patterns. Schemes for training the classifier using both parametric and non parametric techniques are presented. Methods for the correction of imperfect labels were developed. To gain an understanding of the learning process, expressions are derived for success probability as a function of training time for a one dimensional increment error correction classifier with imperfect labels. Feature selection with imperfectly labeled patterns is described.

Chittineni, C. B.↗
NASA NTRS2022

Run Time Assurance for Electric Vertical Takeoff and Landing Aircraft

NASA is conducting research to demonstrate and evaluate the application of Run Time Assurance (RTA) as a means to assure safety in Electric Vertical Takeoff and Landing (eVTOL) aircraft with highly automated or autonomous flight capability supervised by a single onboard pilot. The work described in this report demonstrates an application of RTA and examines the implications for design and analysis of aircraft functions and systems; aircraft safety hazards; safety assurance; development assurance; and pilot tasks and performance. This research effort also seeks to assess the efficacy of the combined application of traditional Functional Hazard Analysis (FHA) and the more modern System Theoretic Process Analysis (STPA) techniques to perform hazard analyses on aircraft with complex automated and autonomous systems and an onboard pilot. During the research effort we developed architectural designs of two alternate eVTOL aircraft, generally following the process characterized in the SAE standards ARP4754 and ARP4761. The design has focused on the control architectures of these aircraft, which are identical except that one incorporates RTA techniques to reduce the criticality of some key software components. Artifacts of this process include a taxonomy of aircraft-level functions, aircraft-level architecture diagrams, aircraft-level functional hazard assessments (AFHA), function allocations onto aircraft systems and subsystems, functional block diagrams for a select set of control-related functions, and system-level functional hazard assessments (SFHA) for those functions. This project has highlighted the notion that DAL D is something of a sweet spot for low-confidence controllers in an RTA-based design. Among the many activities described in DO-178C, the activities related to requirement verifiability, algorithmic accuracy, and test coverage can be the most challenging for the kinds of advanced control techniques that may be desirable in novel UAM designs, such as adaptive control, machine-learning, artificial intelligence, numerical search, and Monte Carlo based algorithms. Moreover, the standard requires that development teams demonstrate that errors leading to unacceptable failure conditions have been removed from the software. The RTA architecture, which cordons off the low-confidence function, makes it much easier to show this for these kinds of algorithms. With regard to the use of STPA and FHA as complementary hazard analysis techniques, our research effort led us to the conclusion that STPA should be used to derive requirements for hardware and software systems and/or components. Also, STPA is a natural complement to other processes in ARP4754A involving design studies and iteration.

Run-time assurance↗
NASA NTRS2023

Easy, Scalable Subsetting of GEDI Point Clouds

The GEDI Subsetter, a Python tool developed for NASA’s Multi-mission Algorithm and Analysis Platform (MAAP), optimizes the accessibility and visualization of GEDI point clouds by enabling users to efficiently subset data in a convenient, scalable manner. Complex science data often requires users to learn new software skills and handle many large files. Handling and cleaning large data sets is tedious and error-prone. These challenges significantly impede analysis. One of the goals of NASA's MAAP is to provide a platform that lowers the barrier to conducting research and analysis at scale. When a group of MAAP users wanted to conduct above-ground biomass estimation using GEDI data, we found that their existing workflow for leveraging GEDI data suffered from the barriers mentioned above. Furthermore, their workflow did not scale easily beyond a small number of granules. We found that existing tools related to GEDI data retrieval and subsetting were too limiting, so the GEDI Subsetter was written to support MAAP users’ needs. Being able to run many subsetting jobs simultaneously in the MAAP, and parallelizing the code itself, has led to significant speed improvements in obtaining relevant data, reducing subsetting time from hours to minutes. MAAP users can now more quickly and easily obtain only the data relevant to their research, by choosing which GEDI collection they want to work with (L1A, L2A, L2B, or L4A), and how they want to subset it, by specifying an area of interest, a temporal range, and relevant attributes. This has significantly reduced the feedback loop for users, allowing them to much more quickly subset GEDI data and begin their analysis. Although the GEDI Subsetter originally targeted users of the MAAP, it is generalized such that it can also be used outside of the MAAP and includes a command-line interface for convenience. Furthermore, with minor modifications, it should be possible to use it with non-GEDI data as the general pattern should be applicable to other sparse/track-based sensors.

Charles Daniels↗
DOE OSTI2020

Machine-Learning-Driven, Site-Specific Weather Forecasting for Grid-Interactive Efficient Buildings: Preprint

Emerging grid-interactive efficient buildings (GEBs) have great potential to provide much-needed demand flexibility to electric grids while fulfilling their own control targets by co-optimizing smart appliances, solar photovoltaics, electric vehicles, and energy storage at buildings. To enable the optimal operation of GEBs, site-specific weather information—such as temperature, solar irradiance, relative humidity, and wind speed—is crucial; however, this information is generally unavailable or expensive to obtain. This paper develops advanced machine learning methods to provide precise weather forecasts for individual building sites using readily available weather station data. Support vector regression and artificial neural networks have been employed to learn the spatiotemporal correlations between the weather conditions at nearby weather stations and the individual building site. The proposed site-specific weather forecasting methods have been validated using 1-year actual weather measurement data collected in the Denver metro area. Results show that the developed machine-learning-driven methods can accurately forecast the temperature at the target building site 1 hour ahead with mean absolute error less than 0.72°C and a 48% improvement over the persistence method. Site-specific weather forecasts will improve the understanding of the microclimate effect and its impact on building energy consumption. This information will drive efficiency upgrades and adjustments of building control strategies to improve energy savings and increase flexibility in building loads.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Adaptive estimation of quantum observables

The accurate estimation of quantum observables is a critical task in science. With progress on the hardware, measuring a quantum system will become increasingly demanding, particularly for variational protocols that require extensive sampling. Here, we introduce a measurement scheme that adaptively modifies the estimator based on previously obtained data. Our algorithm, which we call AEQuO, continuously monitors both the estimated average and the associated error of the considered observable, and determines the next measurement step based on this information. We allow both for overlap and non-bitwise commutation relations in the subsets of Pauli operators that are simultaneously probed, thereby maximizing the amount of gathered information. AEQuO comes in two variants: a greedy bucket-filling algorithm with good performance for small problem instances, and a machine learning-based algorithm with more favorable scaling for larger instances. The measurement configuration determined by these subroutines is further post-processed in order to lower the error on the estimator. We test our protocol on chemistry Hamiltonians, for which AEQuO provides error estimates that improve on all state-of-the-art methods based on various grouping techniques or randomized measurements, thus greatly lowering the toll of measurements in current and future quantum applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Coupling High-Throughput Experiments and Regression Algorithms to Optimize PGM-Free ORR Electrocatalyst Synthesis

Over the past decades, significant improvement has been achieved in the performance of platinum group metal-free (PGM-free) materials as an alternative to Pt-based electrocatalysts for oxygen reduction reaction (ORR). However, further progress in ORR activity requires evaluation of precursors and synthesis approaches. In response to this challenge, we generated a first of its kind experimental data set of 36 samples using high-throughput synthesis and activity measurements. Several control parameters (e.g., Fe precursor identity, the precursor content, and pyrolysis temperature) were varied. We then developed several state-of-the-art machine learning (ML) based regression models to predict ORR activity, dependent on selected synthesis variables. Through an iterative algorithm, higher prediction accuracy (smaller root-mean-square error) was achieved. We identified that gradient boosting regression (GBR) and support vector regression (SVR), among several methods, work best for this data set. Aided by our ML-based surrogate models, we decided to alter catalyst synthesis conditions, which resulted in a 36% increase in measured ORR activity in comparison to the maximum ORR mass activity value of 21.9 A/g catalyst in the original data set. Overall, this combined experiment and machine learning approach represents a promising path forward toward developing highly efficient next-generation ORR electrocatalysts and, more generally, functional materials.

25 ENERGY STORAGE↗
DOE OSTI2026

Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations

Continuum-scale material deformation models, such as crystal plasticity (CP), can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e. mesoscale) models. The procedure to generate and extract the relevant information is however typically complex and ad hoc, involving decision and intervention by domain experts, leading to long development times. In this study, we develop a principled approach for calibration of continuum-scale models using lower scale information by representing a CP flow rule as a Gaussian process model. This representation allows for efficient parameter space exploration, guided by the uncertainty embedded in the model through a process known as Bayesian optimization (BO). We demonstrate a semi-autonomous BO loop which instantiates discrete dislocation dynamics simulations whose initial conditions are automatically chosen to optimize the uncertainty of a model CP flow rule. Our self-guided computational pipeline efficiently generated a dataset and corresponding model whose error, uncertainty, and physical feature sensitivities were validated with comparison to an independent dataset four times larger, demonstrating a valuable and efficient active learning implementation readily transferable to similar material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Green AI: Insights Into Deep Learning's Looming Energy Efficiency Crisis

As demands grow to integrate artificial intelligence into every aspect of industry, commerce, and life, deep learning's exploding energy cost has become a looming crisis, making AI systems a salient energy-efficiency challenge. One might expect that doubling a neural network's size would halve its error rate, or at least allow it to achieve greater performance given the same amount of time and energy. I will present clear and substantial scientific evidence which indicates that not only is this intuition wildly wrong, but that neural networks scale so poorly that to increase deep learning performance by only a small fraction can easily require an order of magnitude or more increase in computational resources and energy. Further, the marginal trade-off price of to increase model performance rapidly explodes as performance targets are increased. To address this challenge, I will provide a toolkit of techniques that can be applied today to mitigate the inefficiency of modern deep learning. And, I will conclude by illuminating a practical path forward towards efficient, Green AI.

artificial intelligence↗
DOE OSTI2020

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Abstract Machine learned force fields typically require manual construction of training sets consisting of thousands of first principles calculations, which can result in low training efficiency and unpredictable errors when applied to structures not represented in the training set of the model. This severely limits the practical application of these models in systems with dynamics governed by important rare events, such as chemical reactions and diffusion. We present an adaptive Bayesian inference method for automating the training of interpretable, low-dimensional, and multi-element interatomic force fields using structures drawn on the fly from molecular dynamics simulations. Within an active learning framework, the internal uncertainty of a Gaussian process regression model is used to decide whether to accept the model prediction or to perform a first principles calculation to augment the training set of the model. The method is applied to a range of single- and multi-element systems and shown to achieve a favorable balance of accuracy and computational efficiency, while requiring a minimal amount of ab initio training data. We provide a fully open-source implementation of our method, as well as a procedure to map trained models to computationally efficient tabulated force fields.

36 MATERIALS SCIENCE↗
NASA NTRS2023

Machine Learning to Increase the Quality and Repeatability of 3D Printing - Workflow

The imprecise nature of three-dimensional (3D) printing limits the technology’s use beyond prototyping. For production of end-use parts, such as those for aerospace applications, improvements are needed to enhance quality and repeatability. Much of the difficulty in obtaining high quality printed parts lies in finding optimum printing parameters. Currently, this requires trial and error performed by an expert. Finding the optimum printing parameters is also obfuscated by the variation in optimum parameters throughout the part due to part geometry and printer effects. To allow for locally optimized printing parameters, one can envision a machine learning algorithm that could take in an object, predict the best printing parameters, and communicate these parameters to a printer. With this scenario in mind, we developed a tool that can predict and implement locally optimized printing parameters in 3D printing. This tool consists of elements designed to detect errors in a printed part, predict the probability of local flaws occurring at each point in the part, and select the optimal local parameters for the highest quality part given hardware limitations. The results of this work were highlighted in Advanced Materials Technologies. In this paper, we will discuss in greater depth the workflow and algorithms involved with this tool that were not detailed in the journal publication.

additive manufacturing↗
DOE OSTI2023

Uncertainty quantification in scientific machine learning: Methods, metrics, and comparisons

Neural networks (NNs) are currently changing the computational paradigm on how to combine data with mathematical laws in physics and engineering in a profound way, tackling challenging inverse and ill-posed problems not solvable with traditional methods. However, quantifying errors and uncertainties in NN-based inference is more complicated than in traditional methods. This is because in addition to aleatoric uncertainty associated with noisy data, there is also uncertainty due to limited data, but also due to NN hyperparameters, overparametrization, optimization and sampling errors as well as model misspecification. Although there are some recent works on uncertainty quantification (UQ) in NNs, there is no systematic investigation of suitable methods towards quantifying the total uncertainty effectively and efficiently even for function approximation, and there is even less work on solving partial differential equations and learning operator mappings between infinite-dimensional function spaces using NNs. In this work, we present a comprehensive framework that includes uncertainty modeling, new and existing solution methods, as well as evaluation metrics and post-hoc improvement approaches. Further, to demonstrate the applicability and reliability of our framework, we present an extensive comparative study in which various methods are tested on prototype problems, including problems with mixed input-output data, and stochastic problems in high dimensions. In the Appendix, we include a comprehensive description of all the UQ methods employed. Further, to help facilitate the deployment of UQ in Scientific Machine Learning research and practice, we present and develop in [1] an open-source Python library (github.com/Crunch-UQ4MI/neuraluq), termed NeuralUQ, that is accompanied by an educational tutorial and additional computational experiments.

11 physics-informed neural networks↗
DOE OSTI2021

Machine learning assisted prediction of the Young’s modulus of compositionally complex alloys

We identify compositionally complex alloys (CCAs) that offer exceptional mechanical properties for elevated temperature applications by employing machine learning (ML) in conjunction with rapid synthesis and testing of alloys for validation to accelerate alloy design. The advantages of this approach are scalability, rapidity, and reasonably accurate predictions. ML tools were implemented to predict Young’s modulus of refractory-based CCAs by employing different ML models. Our results, in conjunction with experimental validation, suggest that average valence electron concentration, the difference in atomic radius, a geometrical parameter λ and melting temperature of the alloys are the key features that determine the Young’s modulus of CCAs and refractory-based CCAs. The Gradient Boosting model provided the best predictive capabilities (mean absolute error of 6.15 GPa) among the models studied. Our approach integrates high-quality validation data from experiments, literature data for training machine-learning models, and feature selection based on physical insights. It opens a new avenue to optimize the desired materials property for different engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Deep neural network uncertainty quantification for LArTPC reconstruction

We evaluate uncertainty quantification (UQ) methods for deep learning applied to liquid argon time projection chamber (LArTPC) physics analysis tasks. As deep learning applications enter widespread usage among physics data analysis, neural networks with reliable estimates of prediction uncertainty and robust performance against overconfidence and out-of-distribution (OOD) samples are critical for their full deployment in analyzing experimental data. While numerous UQ methods have been tested on simple datasets, performance evaluations for more complex tasks and datasets are scarce. Here we assess the application of selected deep learning UQ methods on the task of particle classification using the PiLArNet monte carlo 3D LArTPC point cloud dataset. We observe that UQ methods not only allow for better rejection of prediction mistakes and OOD detection, but also generally achieve higher overall accuracy across different task settings. We assess the precision of uncertainty quantification using different evaluation metrics, such as distributional separation of prediction entropy across correctly and incorrectly identified samples, receiver operating characteristic curves (ROCs), and expected calibration error from observed empirical accuracy. We conclude that ensembling methods can obtain well calibrated classification probabilities and generally perform better than other existing methods in deep learning UQ literature.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

A fault-tolerant neutral-atom architecture for universal quantum computation

Quantum error correction (QEC) is essential for the realization of large-scale quantum computers. However, owing to the complexity of operating on the encoded ‘logical’ qubits, understanding the physical principles for building fault-tolerant quantum devices and combining them into efficient architectures is an outstanding scientific challenge. Here we use reconfigurable arrays of up to 448 neutral atoms to implement the key elements of a universal, fault-tolerant quantum processing architecture and experimentally explore their underlying working mechanisms. We first use surface codes to study how repeated QEC suppresses errors, demonstrating 2.14(13)x below-threshold performance in a four-round characterization circuit by leveraging atom loss detection and machine learning decoding. We then investigate logical entanglement using transversal gates and lattice surgery and extend it to universal logic through transversal teleportation with three-dimensional [[15,1,3]] codes, enabling arbitrary-angle synthesis with polylogarithmic overhead. Finally, we develop mid-circuit qubit reuse16, increasing experimental cycle rates by two orders of magnitude and enabling deep-circuit protocols with dozens of logical qubits and hundreds of logical teleportations with [[7,1,3]] and high-rate [[16,6,4]] codes while maintaining constant internal entropy. Our experiments show key principles for efficient architecture design, involving the interplay between quantum logic and entropy removal, judiciously using physical entanglement in logic gates and magic state generation, and leveraging teleportations for universality and physical qubit reset. These results establish foundations for scalable, universal error-corrected processing and its practical implementation in neutral atom systems.

atomic and molecular physics↗
DOE OSTI2022

A Fast Time-Stepping Strategy for Dynamical Systems Equipped with a Surrogate Model

Simulation of complex dynamical systems arising in many applications is computationally challenging due to their size and complexity. Model order reduction, machine learning, and other types of surrogate modeling techniques offer cheaper and simpler ways to describe the dynamics of these systems but are inexact and introduce additional approximation errors. In order to overcome the computational difficulties of the full complex models, on one hand, and the limitations of surrogate models, on the other, this work proposes a new accelerated time-stepping strategy that combines information from both. This approach is based on the multirate infinitesimal general-structure additive Runge--Kutta framework. The inexpensive surrogate model is integrated with a small time step to guide the solution trajectory, and the full model is treated with a large time step to occasionally correct for the surrogate model error and ensure convergence. Here, we provide a theoretical error analysis, and several numerical experiments, to show that this approach can be significantly more efficient than using only the full or only the surrogate model for the integration.

Surrogate models↗
DOE OSTI2021

Can Simple Machine Learning Tools Extend and Improve Temperature-Based Methods to Infer Streambed Flux?

Temperature-based methods have been developed to infer 1D vertical exchange flux between a stream and the subsurface. Current analyses rely on fitting physically based analytical and numerical models to temperature time series measured at multiple depths to infer daily average flux. These methods have seen wide use in hydrologic science despite strong simplifying assumptions including a lack of consideration of model structural error or the impacts of multidimensional flow or the impacts of transient streambed hydraulic properties. We performed a “perfect-model experiment” investigation to examine whether regression trees, with and without gradient boosting, can extract sufficient information from model-generated subsurface temperature time series, with and without added measurement error, to infer the corresponding exchange flux time series at the streambed surface. Using model-generated, synthetic data allowed us to assess the basic limitations to the use of machine learning; further examination of real data is only warranted if the method can be shown to perform well under these ideal conditions. We also examined whether the inherent feature importance analyses of tree-based machine learning methods can be used to optimize monitoring networks for exchange flux inference.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Universal Machine Learning Model for Elemental Grain Boundary Energies

The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric features. By machine learning on a large computed database of 361 small Σ (Σ<10) GBs of more than 50 metals, we develop a model that can predict the grain boundary energies to within a mean absolute error of 0.13 J m –2 . More importantly, this universal GB energy model can be extrapolated to the energies of high Σ GBs without loss in accuracy. These results highlight the importance of capturing fundamental scaling physics and domain knowledge in the design of interpretable, extrapolatable machine learning models for materials science.

36 MATERIALS SCIENCE↗