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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quantum Reinforcement Learning for Volt-VAR Control in Power Distribution Systems

Volt-VAR control (VVC) is crucial in active distribution networks for optimizing voltage profiles and minimizing network losses. While traditional deep reinforcement learning (DRL) algorithms exhibit promise for VVC, they often require extensive computational resources to handle such a high-dimensional problem. As a potential solution, quantum reinforcement learning (QRL) algorithms integrate the computational capabilities of quantum computing into the DRL framework. However, existing QRL algorithms struggle with complex VVC problems due to the limitations of current quantum hardware. To bridge this gap, this paper proposes an innovative QRL algorithm featuring an end-to-end architecture that integrates a classical autoencoder, variational quantum circuits (VQCs), and classical post-processing layers. This design efficiently compresses high-dimensional grid states, enabling VQCs to leverage quantum advantages while producing multiple control device outputs tailored for VVC tasks. Numerical studies on three representative distribution systems verify the effectiveness and scalability of the proposed QRL algorithm, and demonstrate its enhanced performance over classical approaches with only approximately 1% of the parameters. Additionally, the robustness of our developed algorithm is validated through noisy quantum environments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

ShiftKit

ShiftKit is a modular, science-focused domain adaptation framework for PyTorch, built around clean interfaces for fast implementation of different deep learning architectures, datasets, and domain adaptation methods.

Ciprijanovic, Aleksandra [Fermi National Accelerat↗
DOE OSTI2025

jaxhps: An elliptic PDE solver built with machine learning in mind

Elliptic partial differential equations (PDEs) can model many physical phenomena, such as electrostatics, acoustics, wave propagation, and diffusion. In scientific machine learning settings, a high-throughput PDE solver may be required to generate a training dataset, run in the inner loop of an iterative algorithm, or interface directly with a deep neural network. To provide value to machine learning users, such a PDE solver must be compatible with standard automatic differentiation frameworks, scale efficiently when run on graphics processing units (GPUs), and maintain high accuracy for a large range of input parameters. We have designed the jaxhps package with these use-cases in mind by implementing a highly efficient and accurate solver for elliptic problems with native hardware acceleration and automatic differentiation support.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2015

ACCEPT: Introduction of the Adverse Condition and Critical Event Prediction Toolbox

The prediction of anomalies or adverse events is a challenging task, and there are a variety of methods which can be used to address the problem. In this paper, we introduce a generic framework developed in MATLAB (sup registered mark) called ACCEPT (Adverse Condition and Critical Event Prediction Toolbox). ACCEPT is an architectural framework designed to compare and contrast the performance of a variety of machine learning and early warning algorithms, and tests the capability of these algorithms to robustly predict the onset of adverse events in any time-series data generating systems or processes.

machine learning↗
NASA NTRS2021

A Distributed Approach to High-Rate Delay Tolerant Networking Within a Virtualized Environment

The High-Rate Delay Tolerant Networking (HDTN) project has taken a distributed service-based approach to the development of a highly efficient delay tolerant networking (DTN) implementation. Through the analysis of many DTN implementations, system and mission requirements as well as the DTN protocol specifications, HDTN has worked to infuse modern computing technologies into the NASA approach to interplanetary networking. The initial use case of the HDTN software runs on a hypervisor representative of the International Space Station (ISS) DTN Gateway. In this scenario, multiple emulated payloads will send science data through HDTN to a mission operations center. HDTN will provide store and forward capability as well as network flow management. This paper discusses the infusion path of cognitive networking technologies in the NASA SCaN networks using the DTN architecture and protocols as the basis for cognitive routing and network management capabilities. HDTN has been developing the Bundle Protocol encoding and decoding mechanisms and messaging framework that can be used as the basis for integrating DTN with various learning and decision-making processes. The concepts of distributed computing, network virtualization, software defined networking and delay tolerant networking are basic building blocks which will further the development of cognitive networking. In addition to discussion of the HDTN software development and testing, this paper examines the role that each of these technologies play in the evolution of the current state of space networking into an intelligent network of networks.

Delay Tolerant Networking↗
NASA NTRSDate not supplied

A Distributed Approach to High-Rate Delay Tolerant Networking Within a Virtualized Environment

The High-Rate Delay Tolerant Networking (HDTN) project has taken a distributed service-based approach to the development of a highly efficient delay tolerant networking (DTN) implementation. Through the analysis of many DTN implementations, system and mission requirements as well as the DTN protocol specifications, HDTN has worked to infuse modern computing technologies into the NASA approach to interplanetary networking. The initial use case of the HDTN software runs on a hypervisor representative of the International Space Station (ISS) DTN Gateway. In this scenario, multiple emulated payloads will send science data through HDTN to a mission operations center. HDTN will provide store and forward capability as well as network flow management. This paper discusses the infusion path of cognitive networking technologies in the NASA Space Communications and Navigation (SCaN) networks using the DTN architecture and protocols as the basis for cognitive routing and network management capabilities. HDTN has been developing the Bundle Protocol encoding and decoding mechanisms and messaging framework that can be used as the basis for integrating DTN with various learning and decision-making processes. The concepts of distributed computing, network virtualization, software defined networking and delay tolerant networking are basic building blocks which will further the development of cognitive networking. In addition to discussion of the HDTN software development and testing, this paper examines the role that each of these technologies play in the evolution of the current state of space networking into an intelligent network of networks.

Rachel Mary Dudukovich↗
NASA NTRS2023

An Enabling Platform for Achieving Multiscale Multiphysics Analysis of Multiphase Materials

This paper will address current NASA GRC research efforts utilizing the NASA Multiscale Analysis Tool (NASMAT) which address technical gaps in three of the Vision 2040 key discipline areas. NASMAT is a versatile platform for performing computationally efficient multiscale analyses of heterogeneous materials and is available free through the NASA software catalog. It offers the user flexibility to define an arbitrary number of length scales (levels) where a variety of micromechanics theories can be implemented at each level. Micromechanics theories can be selected to balance accuracy and computational efficiency and range from analytical (Mori-Tanaka) to several semi-analytical (method of cells) formulations. The resulting anisotropic, evolving nonlinear, thermomechanical constitutive model can also be coupled with external software and used to perform multiscale analyses of more complex structures. A recent application to model a complex, three-dimensional woven composite, with a particular emphasis placed on multiscale measurements utilized to enhance the quality of the multiscale analysis will be discussed. Since typical NASMAT analyses can be completed on the order of seconds to minutes, a second example will demonstrate the ability to generate large quantities of data useful for sensitivity analysis, uncertainty quantification, or machine learning applications. Current progress on implementing NASMAT within a multiscale digital thread/digital twin framework will also be addressed. These examples will demonstrate that NASMAT is an enabling platform for achieving the goals in Vision 2040.

Multiscale↗
NASA NTRSDate not supplied

From BERTopic to SysML: Informing Model-Based Failure Analysis With Natural Language Processing for Complex Aerospace Systems

The development of emerging complex aerospace systems will require new approaches for capturing safety incident scenarios as early as possible in the design phase. However, for novel systems, relevant data available is limited. In this work, we propose a framework informing model-based mission assurance activities with historical incident reports, lessons learned, or other relevant engineering documents using natural language processing. In doing so, we investigate whether there is useful information in data sets that are relevant, if not identical, to the system under design and whether, through rigorous systems engineering practice, this information can be effectively leveraged through model-based failure analysis. In a worked case study, we apply state-of-the-art topic modeling techniques to two data sets, a mission relevant data set and a system relevant data set. The sets of topics are merged and interpreted to form a preliminary list of failure topics that can be used to inform the identification of off-nominal modes in the model-based failure modes and effects analysis development. Once data from the system in operation is available, it can be used to update the topics identified. By extracting information about likely failures from relevant historical data sets and utilizing model-based mission assurance to ensure relevance and rigor, unanticipated failures can be reduced, and projects can more effectively learn from past missions.

Failure Analysis↗
NASA NTRSDate not supplied

From BERTopic to SysML: Informing Model-Based Failure Analysis With Natural Language Processing for Complex Aerospace Systems

The development of emerging complex aerospace systems will require new approaches for capturing safety incident scenarios as early as possible in the design phase. However, for novel systems, relevant data available is limited. In this work, we propose a framework informing model-based mission assurance activities with historical incident reports, lessons learned, or other relevant engineering documents using natural language processing. In doing so, we investigate whether there is useful information in data sets that are relevant, if not identical, to the system under design and whether, through rigorous systems engineering practice, this information can be effectively leveraged through model-based failure analysis. In a worked case study, we apply state-of-the-art topic modeling techniques to two data sets, a mission relevant data set and a system relevant data set. The sets of topics are merged and interpreted to form a preliminary list of failure topics that can be used to inform the identification of off-nominal modes in the model-based failure modes and effects analysis development. Once data from the system in operation is available, it can be used to update the topics identified. By extracting information about likely failures from relevant historical data sets and utilizing model-based mission assurance to ensure relevance and rigor, unanticipated failures can be reduced, and projects can more effectively learn from past missions.

Failure Analysis↗
DOE OSTI2025

Advancing \textit{otsdaq}: Enhancements for Usability, Accuracy, and Robustness

High-energy physics (HEP) experiments require data acquisition (DAQ) systems that can orchestrate complex detector operations, high data throughput, and responsive, real-time feedback to operators. Traditional DAQ stacks, which are often bespoke, command-line driven and highly specific, impose large learning curves on users. The Off-The-Shelf Data Acquisition (\textit{otsdaq}) framework was created to address these issues by offering a highly customizable and scalable browser-based ’desktop’ environment, in which experiment-specific control and monitoring applications can be easily deployed and integrated. Although the initial development of the \textit{otsdaq} software was aimed at the Fermilab Test Beam Facility, \textit{otsdaq} is now being leveraged for broader deployment, including the upcoming Mu2e experiment, where real-time monitoring of field-programmable gate array (FPGA)-based Data Transfer Controllers (DTCs), Clock and Fanout (CFO) boards, and several other subsystems are critical. We contribute a set of targeted improvements to \textit{otsdaq}: bitmap visualization functionality for configured data, improved and corrected delta-based DTC throughput metrics, version control (VC)-backed source navigation for console messages, custom navigation hooks to eliminate disruptive user interface glitches, and copy-to-clipboard support for macro execution history. These changes improve usability, reduce debugging time, and increase accuracy in performance data as Mu2e moves toward commissioning.

Mohammed, A. [Unlisted, US]↗
DOE OSTI2024

Learning model combining convolutional deep neural network with a self-attention mechanism for AC optimal power flow

Alternating current optimal power flow (OPF) analysis is critical for efficient and reliable operation of power systems. For large systems or repetitive computations, the traditional methods such as the direct and gradient methods, or non-traditional methods, such as the genetic algorithm and simulating annealing, are time-consuming and unsuitable for real-time computing. The work in this paper proposes a novel framework to obtain the optimal solution of power flow in real-time using a combination of convolutional neural networks and a self-attention mechanism. All parameters of the power networks are rearranged in an image-like shape of a multi-channel image where each channel is a two-dimensional matrix. The proposed approach is adaptive with every input size of power systems as well as frequent variations of network topologies without intervention to the framework core. The encompassment of all power system contexts in which all parameters of internal elements, generation costs, and topology information are included, contributes to the higher accuracy of inference compared to other current machine-learning-based OPF-solving methods. Besides, the proposed framework established on ubiquitous platforms is effortlessly integrated into current infrastructures of power systems, and the great efficiency along with the computation speed may serve as a critical point for practical implications, such as enabling faster decision-making during real-time operations, predicting system contingencies, and remedial actions based on an offline pre-trained model. Furthermore, this supervised learning process is applied to the dataset of four case studies of meshed power systems: the IEEE 5-bus system (IEEE-5), the IEEE 30-bus system (IEEE-30), the IEEE 39-bus system (IEEE-39), and the IEEE 57-bus system (IEEE-57) to prove the efficacy of the proposed method.

42 ENGINEERING↗
NASA NTRS2019

A Mixed Integer Efficient Global Optimization Algorithm with Multiple Infill Strategy - Applied to a Wing Topology Optimization Problem

With the advancement in high performance computing and numerical optimization techniques,engineering design optimization problems are becoming more complex, larger scale,higher fidelity, and computationally more demanding, requiring longer run times than ever before. There exists methodologies and techniques that can address some of these challenges but very few can address all, and most are limited in the extent that these concerns can be addressed. With the goal of addressing such challenging engineering problems, we developed anew optimization framework, named AMIEGO, that combines concepts from surrogate-based optimization approaches, gradient-based numerical methods, Partial Least Squares, evolutionary algorithms, and Branch-and-Bound, providing newer capabilities that were not previouslyperceived. However, the original version of this framework, in the process of adaptive samplingto explore and exploit the design space, finds only a single sample point per iteration. The efforthere builds upon this previously developed optimization framework to include multiple infillsampling capability that combines the concept of generalized expected improvement function,unsupervised learning, and multi-objective evolutionary technique. To demonstrate, AMIEGOwith the multiple infill capability (called AMIEGO-MIMOS) solves a series of increasingly difficultengineering design optimization problems. The results reveal the performance of the newapproach is problem dependent. When applied to a ten-bar truss problem, the newly proposedmultiple infill strategy consistently leads to a better design solutions when compared to theexisting CPTV method (implemented with the context of the AMIEGO framework). On theother hand, when applied to a mixed-integer high fidelity wing topology optimization problem- MIMOS, despite showing a steeper convergence at the start, eventually leads to an inferiorsolution as compared to CPTV approach. These results also reveal that a small number ofstarting points, in general, are sufficient to lead to a good overall solution.

Mixed-integer optimization↗
NASA NTRSDate not supplied

Modeling Ring-Opening Polymerization with Machine-Learned Committors

Many important industrial and biological processes depend on ring-opening polymerization (ROP), including large-scale production polymers, such as nylon 6, and a variety of biodegradable polymers and high-performance resins. Large-scale simulations (>200K atoms) of ROP were performed using a deep neural network-based method that captured the effect of the local chemical environment of the reactive sites using training data from quantum chemical methods. The utility of this method was demonstrated by modeling the cationic ROP of bis-benzoxazine, a promising resin for use in advanced high-temperature application composites (>200°C). Density functional theory calculations were used to map out the various ring opening and polymerization reaction paths that occur during the thermal processing of bis-benzoxazine. The probabilities of these reactions, as a function of local atomic configurations, were used to construct committor functions using a neural network approach. The learned committor functions were then used to determine when a particular reaction occurred within the REACTER framework for reactive molecular dynamics simulations. The experimentally observed exotherm that occurs during bis-benzoxazine ROP was captured in an effective manner in the simulations by imposing a local heating of the system that corresponds to the enthalpy of reaction for each reaction. The dependence of the final polymer morphology on the ROP reaction temperature was analyzed at the molecular scale. The results presented in this work indicate that machine-learned committor functions are a promising approach for incorporating high-fidelity reactivity criteria that capture the effect of local chemical environments into large-scale polymerization simulations.

machine learning, polymer simulations, molecular d↗
DOE OSTI2025

Derivative-free stochastic optimization via adaptive sampling strategies

In this paper, we present a novel derivative-free framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning to quantum computing involve settings where only stochastic function values are obtained via a zeroth-order oracle, which has no available gradient information and necessitates the usage of derivative-free optimization methodologies. Our approach includes estimating gradients using stochastic function evaluations and integrating adaptive sampling techniques to control the accuracy in these stochastic approximations. Our framework encapsulates several gradient estimation techniques, including standard finite-difference, Gaussian smoothing, sphere smoothing, randomized coordinate finite-difference, and randomized subspace finite-difference methods. We provide theoretical convergence guarantees for our framework and analyze the worst-case iteration and sample complexities associated with each gradient estimation method. Finally, we demonstrate the empirical performance of the methods on logistic regression and nonlinear least squares problems.

Adaptive sampling↗
NASA NTRS2022

Learning-Based State-Dependent Coefficient Form Task Space Tracking Control of Soft Robot

n this paper, a data-driven modeling and control framework is developed for task space control of a soft robot gripper which consists of four individual soft fingers. Each of the four fingers is modeled as a manipulator with high degrees of freedom. The corresponding task space dynamics of the manipulator are derived using a rigid-link approximation of the continuum manipulator. A neural network approach is used to learn the derived dynamics in State Dependent Coefficient (SDC) form. Using the learned SDC matrices, an asymptotically stable optimal closed-loop tracking controller which is based on solving the State Dependent Riccati Equation (SDRE) is derived. The model learning and trajectory tracking controller is implemented on an open source Soft Motion (SoMo) platform simulating the soft gripper motion and corresponding tracking results are presented.

Rounak Bhattacharya↗
NASA NTRS2020

Hazard Contribution Modes of Machine Learning Components

Amongst the essential steps to be taken towards developing and deploying safe systems with embedded learning-enabled components (LECs) i.e., software components that use ma- chine learning (ML)—are to analyze and understand the con- tribution of the constituent LECs to safety, and to assure that those contributions have been appropriately managed. This paper addresses both steps by, first, introducing the notion of hazard contribution modes (HCMs) a categorization of the ways in which the ML elements of LECs can contribute to hazardous system states; and, second, describing how argumentation patterns can capture the reasoning that can be used to assure HCM mitigation. Our framework is generic in the sense that the categories of HCMs developed i) can admit different learning schemes, i.e., supervised, unsupervised, and reinforcement learning, and ii) are not dependent on the type of system in which the LECs are embedded, i.e., both cyber and cyber-physical systems. One of the goals of this work is to serve a starting point for systematizing L analysis towards eventually automating it in a tool.

Smith, Colin↗
DOE OSTI2025

A Computational Framework to design 3D stiffness gradient acoustic metamaterials for impedance matching

Acoustic waves play a crucial role in various applications, including medical imaging, non-destructive testing, and sonar systems. One of the significant challenges in these applications is impedance matching, which is essential for minimizing reflections and maximizing the transfer of acoustic energy between different media. Acoustic metamaterials offer a promising solution to this challenge. In addition to impedance control, gradient stiffness can enhance structural efficiency and enable spatial control of wave propagation, making it a valuable feature in acoustic metamaterial design. In this pa- per, we present our developed computational method to design 3D stiffness gradient acoustic metamaterials for impedance matching. The key steps in our approach include generating initial designs using a periodic covariance function to provide unit cells that are both periodic on the boundaries and randomly formed inside the unit cell. Furthermore, we integrated manufacturing constraints into the design process, ensuring that the structures are interconnected for fabrication. We propose two computational optimization algorithms: GenUnit, based on a non-dominated sorting genetic algorithm (NSGA-II), and MLMatch, which leverages differentiable machine learning. The two approaches are not separate contributions but complementary com- ponents of a unified framework. GenUnit requires no training data and directly interfaces with physics-based simulations, making it highly accurate but slower for large-scale exploration. In contrast, MLMatch is data-hungry during training but, once trained, enables near-instantaneous inference and broad design-space coverage. Together, they form a hybrid strategy: ML- Match rapidly explores the global design space, and GenUnit provides local refinement with high-fidelity accuracy. This balance between training cost, inference time, and precision is the motivation for including both methods in the same study. We applied this dual-algorithm framework to generate two metallic-based metamaterial designs that match the acoustic impedance of water while exhibiting a controlled gradient in stiffness (from stiff to soft). The stiffness gradient is particularly advantageous in applications where one side of the structure must interface with soft or sensitive surfaces, such as human tissue or delicate components. Here, this work paves the way for improved materials in various acoustic applications, particularly in ultrasound devices, by providing better impedance.

Metamaterial↗