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At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

NASA NTRS2022

Hybrid Model Based Approaches for Systems Health Management and Prognostics

This is a previously approved and published presentation. To accurately predict the future state of any system, it is required to possess knowledge of its current health state and future operational conditions. Present achievements of data-driven algorithms in regression of complex nonlinear functions and classification tasks have generated a growing interest in artificial intelligence for industrial applications. Complex multi-physics models as well as digital twins, once purely built on physics and corresponding simplified lumped parameter iterations, can now benefit from machine learning algorithms to mitigate the lack of understanding of some complex behavior. Given models of the current and future system behavior, a general approach of model-based prognostics can solve the prediction problem and further decision-making. In principle, data-driven approaches can replace expensive experimental test-setups as well as reduce the number of simulations needed to explore, e.g., the parametric space of a multi-parameter model. Nonetheless, the limitations of pure data-driven methods came to light rather quickly, at least for some industries. In many industrial applications, data acquisition is costly, and the volume of data that can be collected does not satisfy the requirements for effective model training and cross-validation. Therefore, some recent works in the area of machine learning is focusing on blending physics with data-driven algorithms, thus mitigating the drawbacks of the two approaches and emphasizing respective advantages. Partial physical knowledge of the problem can aid the learning process by “guiding” the algorithm towards efficient solutions that satisfy the physics driving the system behavior. The result is a hybrid modeling approach combining physical knowledge as well data-driven methods to develop a unified hybrid approach. A hybrid framework for fusing information from physics-based performance models along with deep learning algorithms for prognostics of complex safety-critical systems is presented. In this framework, physics-based performance models infer unobservable model parameters related to the system's components health solving a calibration problem in the deep learning approach.

Prognostics↗

DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗

NASA NTRS2003

The autonomous sciencecraft constellations

The Autonomous Sciencecraft Experiment (ASE) will fly onboard the Air Force TechSat 21 constellation of three spacecraft scheduled for launch in 2006. ASE uses onboard continuous planning, robust task and goal-based execution, model-based mode identification and reconfiguration, and onboard machine learning and pattern recognition to radically increase science return by enabling intelligent downlink selection and autonomous retargeting. In this paper we discuss how these AI technologies are synergistically integrated in a hybrid multi-layer control architecture to enable a virtual spacecraft science agent. Demonstration of these capabilities in a flight environment will open up tremendous new opportunities in planetary science, space physics, and earth science that would be unreachable without this technology.

Autonomous Sciencecraft Experiment ASE AI technolo↗

NASA NTRS2002

Spacecraft autonomy using onboard processing for a SAR constellation mission

The Autonomous Sciencecraft Experiment (ASE) will fly onboard the Air Force TechSat 21 constellation of three spacecraft scheduled for launch in 2006. ASE uses onboard continuous planning, robust task and goal-based execution, model-based mode identification and reconfiguration, and onboard machine learning and pattern recognition to radically increase science return by enabling intelligent downlink selection and autonomous retargeting. In this paper we discuss how these AI technologies are synergistically integrated in a hybrid multi-layer control architecture to enable a virtual spacecruft science agent. Demonstration of these capabilities in a flight environment will open up tremendous new opportunities in planetary science, space physics, and earth science that would be unreachable without this technology.

Autonomous Sciencecraft Experiment ASE virtual spa↗

DOE OSTI2026

Bridging Cloud and Edge Computing at NREL Using CONNECT: Cloud Optimized Networking for Next-Gen Edge Computing Technologies [Slides]

CONNECT is an innovative on-premise hardware and software solution that integrates edge and cloud computing infrastructure at NREL. Built on the AWS Greengrass middleware and leveraging the MQTT protocol, CONNECT enables real-time data streaming from IoT devices and gateways to both cloud and local services, empowering researchers to rapidly capture, analyze, and act upon edge-generated data while leveraging cloud capabilities. The platform addresses research infrastructure challenges by providing a pre-approved platform which is already configured with the correct networking and cybersecurity baselines thus eliminating procurement delays and enabling on-demand availability. CONNECT's hybrid architecture efficiently manages burstable workloads, allowing research teams to dynamically scale computational capacity, handle peak data loads, and reduce operational bottlenecks. Advanced capabilities include built-in GPU support for executing machine learning models which enables low-latency inference at the edge from models trained in the cloud. This architecture supports real-time analytics and filtering, providing a mechanism to allow only transmitting and processing high-value data. Cloud-based configuration management permits engineers to manage on-premise systems remotely, optimizing operational efficiency. By bridging edge and cloud computing, CONNECT provides NREL researchers with a flexible, scalable platform that accelerates scientific discovery while maintaining robust security and performance standards.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Hybrid Approaches to Systems Health Management and Prognostics

To facilitate and solve the prediction problem, awareness of the current health state of the system is key, since it is necessary to perform condition-based predictions. To accurately predict the future state of any system, it is required to possess knowledge of its current health state and future operational conditions. Latest achievements of data-driven algorithms in regression of complex nonlinear functions and classification tasks have generated a growing interest in artificial intelligence for industrial applications. Complex multi-physics models as well as digital twins, once purely built on physics and corresponding simplified lumped parameter iterations, can now benefit from machine learning algorithms to mitigate the lack of understanding of some complex behavior. Given models of the current and future system behavior, a general approach of model-based prognostics can solve the prediction problem and further decision making. In principle, data driven approaches can replace expensive experimental test-setups as well as reduce the number of simulations needed to explore, e.g., the parametric space of a multi-parameter model. Nonetheless, the limitations of pure data-driven methods came to light rather quickly, at least for some industries. In many industrial applications, data acquisition is costly, and the volume of data that can be collected does not satisfy the requirements for an effective model training and cross-validation. Therefore, some recent works in the area of machine learning is focusing on blending physics with data-driven algorithms, thus mitigating the drawbacks of the two approaches and emphasizing respective advantages. Partial physical knowledge of the problem can aid the learning process by “guiding” the algorithm towards efficient solutions that satisfy the physics driving the system behavior. The result is a hybrid modeling approach combining physical knowledge as well data driven methods to develop a unified hybrid approach. A hybrid framework for fusing information from physics-based performance models along with deep learning algorithms for prognostics of complex safety critical systems is presented. In this framework, physics-based performance models infer unobservable model parameters related to the system's components health solving a calibration problem in the deep learning approach.

Systems Health Management↗

NASA NTRSDate not supplied

Hybrid Model Based Approaches for Systems Health Management and Prognostics

Hybrid Modeling↗

NASA NTRSDate not supplied

Design Implications of Rotordynamics and Mass Balancing on a 1.4 MW Partially Superconducting Machine

To ensure that rotating machines operate without excessive bearing loads, vibration, and dynamic stresses, their design must consider rotordynamic response and provisions for mass balancing of rotors, even when their rotational speeds are modest. This paper presents a rotordynamics design study for a 1.4 MW, partially superconducting electric machine proposed for electrified aircraft propulsion – NASA’s High Efficiency Megawatt Motor (HEMM). The study includes the selection of mass balancing grade and mount and bearing stiffnesses to yield satisfactory critical speeds, deflection, and unbalance force, and predictions of the expected mass unbalance caused by the superconducting rotor coils. The impact of the machine’s number of rotor poles on expected mass unbalance is also quantified. Design decisions and lessons learned are discussed.

hybrid electric aircraft↗

NASA NTRSDate not supplied

Design Implications of Rotordynamics and Mass Balancing on a 1.4 MW Partially Superconducting Machine

hybrid electric aircraft↗

DOE OSTI2025

Stable Machine‐Learning Parameterization of Subgrid Processes in a Comprehensive Atmospheric Model Learned From Embedded Convection‐Permitting Simulations

Modern climate projections often suffer from inadequate spatial and temporal resolution due to computational limitations, resulting in inaccurate representations of sub-grid processes. A promising technique to address this is the multiscale modeling framework (MMF), which embeds a kilometer-resolution cloud-resolving model (CRM) within each atmospheric column of a host climate model to replace traditional convection and cloud parameterizations. Machine learning offers a unique opportunity to make MMF more accessible by emulating the embedded CRM and reducing its substantial computational cost. Although many studies have demonstrated proof-of-concept success of achieving stable hybrid simulations, it remains a challenge to achieve near operational-level success with real geography and comprehensive variable emulation that includes, for example, explicit cloud condensate coupling. In this study, we present a stable hybrid model capable of integrating for at least 5 years with near operational-level complexity, including coarse-grid geography, seasonality, explicit cloud condensate and wind predictions, and land coupling. Our model demonstrates skillful online performance, achieving a 5-year zonal mean tropospheric temperature bias within 2 K, water vapor bias within 1 g/kg, and a precipitation root mean square error of 0.96 mm/day. Key factors contributing to our online performance include an expressive U-Net architecture and physical thermodynamic constraints for microphysics. With microphysical constraints mitigating unrealistic cloud formation, our work is the first to demonstrate realistic multi-year cloud condensate climatology under the MMF framework. Despite these advances, online diagnostics reveal persistent biases in certain regions, highlighting the need for innovative strategies to further optimize online performance.

Hu, Zeyuan [NVIDIA Corporation, Santa Clara, CA (U↗

DOE OSTI2025

Quantum Software Engineering (Dagstuhl Seminar 24512)

The Dagstuhl Seminar 24512 on "Quantum Software Engineering" was held from December 15 to 20, 2024. It brought together 26 participants from industry and academia from 13 different countries, including senior and junior researchers as well as practitioners in the field of Quantum Software Engineering. The aim of the seminar was to advance software engineering methods and tools for the engineering of hybrid quantum systems by promoting personal interaction and open discussion among researchers who are already working in this emerging area of knowledge. The first day of the seminar was devoted to the topic "When software engineering meets quantum mechanics", while the second day focused on "Quantum software engineering and its challenges." During both days, 16 invited presentations were given. The rest of the seminar was organized into three working groups to address the topics "Quantum Software Design, Modelling and Architecturing", "Adaptive Hybrid Quantum Systems", and "Quantum Software Quality Assurance". The seminar was a very fruitful experience for all participants both in terms of scientific outcomes and in terms of the personal relationships that were generated to jointly address future experiences.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

FARM supervisory capabilities for thermal energy storage

The FARM (Feasible Actuator Range Modifier) module is a component of the RAVEN-based FORCE framework for the analysis of Integrated Energy Systems (IES). FARM aids HERON in the solution of the power dispatch problem by evaluating feasible set-point signals to be issued to the control systems of the different IES unit components. Set-points need to satisfy limits on both production variables (i.e., the variables to be optimized such as the electrical power, etc.) and process variables tied to the service life of equipment (e.g., steam flowrate, vessel pressure, turbine firing temperature, etc.). To enforce all these limits, a two-stage approach is adopted. First, the power dispatcher algorithm in HERON module estimates set-points that meet the constraints on the production variables, e.g., power levels and power ramp rate limits. These constraints are called explicit constraints. Then, if necessary, FARM adjusts these set-points to ensure the respect of the limits on the process variables of interest, given the knowledge of the system dynamics acquired through machine learning algorithms. These constraints are called implicit constraints. From this standpoint, FARM constitutes a bridge between the HERON power dispatcher that adopts a simplified description of the IES unit (low-resolution physics) and the HYBRID high-fidelity models (high-resolution physics). In this report, an overview of the major capabilities of the latest release of FARM is provided, along with a summary of the tool demonstration campaign conducted at the Dynamic Energy Technology and Integration Laboratory (DETAIL) facility. These results assess the performance of the control system architecture embedding FARM both as a Validator of the HERON power dispatcher and as a real time Supervisory control scheme. Additionally, the report outlines the areas that FARM might benefit from, along with proposed solutions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

A Digital Twin Framework Utilizing Machine Learning for Robust Predictive Maintenance: Enhancing Tire Health Monitoring

We introduce a novel digital twin (DT) framework for the predictive maintenance of long-term physical systems. Using monitoring tire health as an application, we show how the DT framework can be used to enhance automotive safety and efficiency, and how the technical challenges can be overcome using a three-step approach. First, to manage the data complexity over a long operation span, we employ data reduction techniques to concisely represent physical tires using historical performance and usage data. Relying on these data, for fast real-time prediction, we train a transformer-based model offline on our concise dataset to predict future tire health over time, represented as remaining casing potential (RCP). Based on our architecture, our model quantifies both epistemic and aleatoric uncertainties, providing reliable confidence intervals around predicted RCP. Second, to incorporate real-time data, we update the predictive model in the DT framework, ensuring its accuracy throughout its lifespan with the aid of hybrid modeling and the use of the discrepancy function. Third, to assist decision-making in predictive maintenance, we implement a tire state decision algorithm, which strategically determines the optimal timing for tire replacement based on RCP forecasted by our transformer model. This approach ensures that our DT accurately predicts system health, continually refines its digital representation, and supports predictive maintenance decisions. Furthermore, our framework effectively embodies a physical system, leveraging big data and machine learning (ML) for predictive maintenance, model updates, and decision-making.

advanced computing infrastructure↗

DOE OSTI2025

Advanced Modeling of Beam Physics and Performance Optimization for Nuclear Physics Colliders

High energy colliders provide a critical tool in nuclear physics study by probing the fundamental structure and dynamics of matter. To maximize the potential of scientific discovery in nuclear physics study, it is important to optimize the parameters of these colliders to attain the best performance. The performance of a collider is typically measured by its integrated luminosity of colliding beams since the probability of a new event is proportional to the integrated luminosity. However, the achievable luminosity is limited by the electromagnetic interactions (beam-beam effects) of two colliding beams at higher energy, and the interplay between the space-charge effects and the beam-beam effects at lower energy. To achieve the best performance of a collider means to attain the highest luminosity of the collider with optimized collider parameters. Optimizing the collider’s machine parameters is both computationally and experimentally expensive. A fast and robust computational framework including beam-beam and space-charge effects will be critical to attaining the best performance of the collider. In this project, we will study the beam dynamics challenges, specifically the interplay of the space-charge and the beam-beam effects, and the machine tuning models for maximizing the performance of RHIC experiments. We will develop an advanced modeling framework based on first-principles physical simulations, lattice models and the state-of-the-art machine learning methods and apply this framework to performance improvement of the RHIC in operation. We will build data manipulation packages to connect the simulation data and the experimental data with the framework, develop a self-consistent hybrid model of space-charge and beam-beam effects, study underlying physics mechanisms, build surrogate models using the labeled data, integrate the models into the advanced modeling framework, and apply the framework to RHIC luminosity (STAR and sPHENIX) optimization. The success of this project would substantially improve the performance of existing and future colliders and increase the opportunity for scientific discovery.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Simulating Atmospheric Processes in Earth System Models and Quantifying Uncertainties With Deep Learning Multi‐Member and Stochastic Parameterizations

Abstract Deep learning is a powerful tool to represent subgrid processes in climate models, but many application cases have so far used idealized settings and deterministic approaches. Here, we develop stochastic parameterizations with calibrated uncertainty quantification to learn subgrid convective and turbulent processes and surface radiative fluxes of a superparameterization embedded in an Earth System Model (ESM). We explore three methods to construct stochastic parameterizations: (a) a single Deep Neural Network (DNN) with Monte Carlo Dropout; (b) a multi‐member parameterization; and (c) a Variational Encoder Decoder with latent space perturbation. We show that the multi‐member parameterization improves the representation of convective processes, especially in the planetary boundary layer, compared to individual DNNs. The respective uncertainty quantification illustrates that methods (b) and (c) are advantageous compared to a dropout‐based DNN parameterization regarding the spread of convective processes. Hybrid simulations with our best‐performing multi‐member parameterizations remained challenging and crash within the first days. Therefore, we develop a pragmatic partial coupling strategy relying on the superparameterization for condensate emulation. Partial coupling reduces the computational efficiency of hybrid Earth‐like simulations but enables model stability over 5 months with our multi‐member parameterizations. However, our hybrid simulations exhibit biases in thermodynamic fields and differences in precipitation patterns. Despite this, the multi‐member parameterizations enable improvements in reproducing tropical extreme precipitation compared to a traditional convection parameterization. Despite these challenges, our results indicate the potential of a new generation of multi‐member machine learning parameterizations leveraging uncertainty quantification to improve the representation of stochasticity of subgrid effects.

Behrens, Gunnar [Deutsches Zentrum für Luft‐ und R↗

DOE OSTI2024

Machine learning for the redox potential prediction of molecules in organic redox flow battery

Here, organic redox flow batteries (ORFB) are recognized as an innovative technology for the large-scale storage of renewable energy. The redox potential of organic redox-active molecules plays a vital role in their performance. Advanced screening techniques like high-throughput experiment and machine learning (ML) have significantly enhanced organic material performance and transformed the field of ORFB. However, the scarcity of experimental data poses a considerable challenge for ML model development in this domain. In our study, we developed lightweight graph-based Gaussian process regression (GPR) models with GPU-accelerated marginalized graph kernel and hybrid kernel to predict the redox potentials of organic redox-active molecules for ORFBs, specifically focusing on small datasets. To evaluate model accuracy, we created a new experimental database of organic redox-active molecules by the data from hundreds of published papers and assembled previous computational datasets. We also considered some key parameters, such as pH conditions and solvent type, to assess their impact on redox potential prediction. Our GPR model predicted redox potentials with high accuracy across all datasets using minimal training data. The study provides powerful tools for molecule screening and design and delivers valuable guidance on designing training datasets for costly experiments.

25 ENERGY STORAGE↗

NASA NTRS2014

MARGInS: Model-Based Analysis of Realizable Goals in Systems

Under NASAs Constellation effort, the Exploration Technology Development Program funded research toward a system validation capability that applied machine learning and test-case generation techniques to the analysis of black-box system behavior. The behavior analysis capability scaled to spaces of hundreds of input parameters and tens of thousands of test cases. Aerospace systems at the vehicle level, especially those systems which contain some level of autonomy, are best described by hybrid and non-linear mathematics. Even simplified models of such systems need parameter dimensionalities in the hundreds or thousands of parameters in order to capture sufficient fidelity. The System Safety Assessments (such as those described in the SAE ARP 4761A Safety Assessment Process guidelines) for these systems are prone to errorinteractions between the vehicles subsystems are complex, and can display emergent behaviors. NASA captured this new analysis in the Model-based Analysis of Realizable Goals in Systems (MARGInS) tool and applied it to the Pad Abort 1 (PA-1) simulation as part of the independent validation and verification cycle before the PA-1 flight test in May of 2010. MARGInS evaluated the adherence of the high-fidelity simulation to its requirements, and deter- mined the margins to failure from the expected nominal input conditions. Following the PA-1 test, the capabilities within the MARGInS framework have been extended with sophisticated statistical and white-box test case generation techniques and applied to other NASA missions. The frame- work now includes a critical factors analysis that was applied to NASAs Orion simulation and design. NASAs Aeronautics Research Mission Directorate (ARMD) leveraged the existing MARGInS framework for work on aviation safety for civil transport vehicles and for research on autonomy issues. The NASA ARMD effort created a time series output prediction capability that has been used to characterize trajectories for a plane with an adaptive control system, and a safety boundary detection capability that has been applied to an air traffic control concept of operation for the Federal Aviation Administration. The statistical and machine- learning based techniques within MARGInS have been successfully combined with concolic execution to improve the coverage of a critical unit by driving system-level inputs. The use case driving the concolic execution and MARGInS integration was inspired by the Air France 447 disaster in which the loss of a critical functionality (the airspeed calculation from the pitot tubes) led to loss of the entire plane with the people aboard. To illustrate capabilities and limitations, we will highlight the analyses for the applications listed above. We will then discuss the future plans for MARGInS and its interfaces with other tools.

Validation↗

DOE OSTI2026

Impact of solvent forces and broken symmetry on the assembly of designed proteins at a liquid-solid interface

The era of protein design has enabled the creation of hybrid protein-inorganic interfaces, leading to both surface-directed self-assembly of de novo protein architectures and protein-directed formation of inorganic materials. However, the resulting patterns of protein assembly are often unexpected, implying that essential interactions are not accounted for in current design platforms. Here, we use high-speed atomic force microscopy (AFM) analyzed through machine learning to follow the assembly of protein nanorods in aqueous electrolytes on two types of mica exhibiting disparate symmetry elements, which are imprinted on the overlying hydration structure. Using Monte Carlo simulations, we reproduce the observed phases and show that an observed smectic phase, previously thought to be unstable for non-interacting rods in two dimensions, emerges when crystal symmetry introduces a directional bias. The findings demonstrate the importance of incorporating solvent forces as modulated by the hydration structure inherent to interfacial systems when designing protein assemblies at liquid-crystal interfaces. Coupling physics-based simulations that can account for these factors to de novo protein design algorithms can lead to improved design platforms for bio-inspired, hybrid materials.

bioinspired materials↗