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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Knowledge management information tool Web analytics - 15182

The Knowledge Management Information Tool (KM-IT) is a web-based [01] system developed to maintain and preserve the Department of Energy's (DOE's) D and D knowledge base. The system was developed by Florida International University's Applied Research Center (FIU-ARC) with the support of the D and D community including the DOE Office of Environmental Management, and with the active collaboration and support of the DOE's Energy Facility Contractors Group (EFCOG). The KM-IT system is a D and D community driven system tailored to serve the technical issues faced by the D and D workforce across the DOE Complex. The D and D KM-IT is an interactive web-based system operational and available for free access at www.dndkm.org. [02] The D and D KM-IT is currently composed of the following tailored D and D modules: Web Crawler, Hotline, Technology, Document Library (including Hanford's and Savannah River Sites' ALARA Center Reports), Specialist Directory, Lessons Learned, Best Practices, Video/Picture Library, Vendors, Collaboration Tools, Training, and Mobile Systems. The Web Crawler dynamically searches through the D and D KM-IT repository as well as the web and displays search results based on the search criteria. The Hotline allows registered users to post questions/problems related to D and D and to receive solutions from a subject-matter specialist. The Technology module serves as repository of D and D technologies and contains technology/ demonstration fact sheets and vendor information. D and D community members can add Lessons Learned, Best Practices, Documents, and Pictures/Videos to the D and D KM-IT repository, after a formal approval process. The Vendor module provides a directory of commercial vendors who provide D and D related technologies, supplies, and services. D and D KM-IT makes excellent use of the knowledge that exists within the D and D community by allowing D and D project managers around the DOE complex to collaborate by sharing innovative ideas, past experiences, and practices and by maintaining a directory of subject matter specialists. The mobile version of the KM-IT can be accessed from m.dndkm.org [03] and currently has six active modules: Vendor, Technology, Picture/Video Library, Hotline, Lessons Learned and Specialist Directory. Web analytics is a key tool being implemented by the D and D KM-IT project team in an effort to enhance the system to better meet users' needs. The D and D KM-IT project team incorporates web analytics as part of its operational elements to analyze information and key data points on how the system is being used. Web analytics is the measurement, collection, analysis and reporting of internet data for the purposes of understanding and optimizing web usage. The use of web analytics retains or attracts D and D community members to access and share knowledge through virtual collaboration on the KM-IT platform. D and D KM-IT web analytics measures details on the overall usage of the system without tracking personal information or specific user behavior: how many users visited the application, how many of those users were unique visitors, how visitors come to the system (i.e., by following a link to the system or by using the web site URL via bookmark or directly typing the address), what keywords were used to perform searches with the search engine, how long the average user stayed on a given screen or on the entire system and what links were clicked on. This information is used to identify which areas of the system are more popular than the others and provides information that can be used to streamline the application for a better user experience. (authors)

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2020

Multiscale modeling high-order methods and data-driven modeling

Projection-based reduced-order models (ROMs) comprise a promising set of data-driven approaches for accelerating the simulation of high-fidelity numerical simulations. Standard projection-based ROM approaches, however, suffer from several drawbacks when applied to the complex nonlinear dynamical systems commonly encountered in science and engineering. These limitations include a lack of stability, accuracy, and sharp a posteriori error estimators. This work addresses these limitations by leveraging multiscale modeling, least-squares principles, and machine learning to develop novel reduced-order modeling approaches, along with data-driven a posteriori error estimators, for dynamical systems. Theoretical and numerical results demonstrate that the two ROM approaches developed in this work - namely the windowed least-squares method and the Adjoint Petrov - Galerkin method - yield substantial improvements over state-of-the-art approaches. Additionally, numerical results demonstrate the capability of the a posteriori error models developed in this work.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Selecting durable building envelope systems with machine learning assisted hygrothermal simulations database

Hygrothermal simulations provide insight into the energy performance and moisture durability of building envelope components under dynamic conditions. The inputs required for hygrothermal simulations are extensive, and carrying out simulations and analyses requires expert knowledge. An expert system, the Building Science Advisor (BSA), has been developed to predict the performance and select the energy-efficient and durable building envelope systems for different climates. The BSA consists of decision rules based on expert opinions and thousands of parametric simulation results for selected wall systems. The number of potential wall systems results in millions, too many to simulate all of them. We present how machine learning can help predict durability data, such as mold growth, while minimizing the number of simulations needed to run. The simulation results are used for training and validation of machine learning tools for predicting wall durability. We tested Artificial Neural Network (ANN) and Gradient Boosted Decision Trees (GBDT) for their applicability and model accuracy. Models developed with both methods showed adequate prediction performance (root mean square error of 0.195 and 0.209, respectively). Finally, we introduce how the information supports guidance for envelope design via an easy-to-use web-based tool that does not require the end-user to run hygrothermal simulations.

Salonvaara, Mikael↗
DOE OSTI2021

Machine learning approaches to predict gestational age in normal and complicated pregnancies via urinary metabolomics analysis

The elucidation of dynamic metabolomic changes during gestation is particularly important for the development of methods to evaluate pregnancy status or achieve earlier detection of pregnancy-related complications. Some studies have constructed models to evaluate pregnancy status and predict gestational age using omics data from blood biospecimens; however, less invasive methods are desired. Here we propose a model to predict gestational age, using urinary metabolite information. In our prospective cohort study, we collected 2741 urine samples from 187 healthy pregnant women, 23 patients with hypertensive disorders of pregnancy, and 14 patients with spontaneous preterm birth. Using gas chromatography-tandem mass spectrometry, we identified 184 urinary metabolites that showed dynamic systematic changes in healthy pregnant women according to gestational age. A model to predict gestational age during normal pregnancy progression was constructed; the correlation coefficient between actual and predicted weeks of gestation was 0.86. The predicted gestational ages of cases with hypertensive disorders of pregnancy exhibited significant progression, compared with actual gestational ages. This is the first study to predict gestational age in normal and complicated pregnancies by using urinary metabolite information. Minimally invasive urinary metabolomics might facilitate changes in the prediction of gestational age in various clinical settings.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

The Second Skin: A Wearable Sensor Suite that Enables Real-Time Human Biomechanics Tracking Through Deep Learning

Objective: Real-time determination of human kinematics and kinetics could advance biomechanics research and enable valuable applications of biofeedback and generalizable exoskeleton control. Here, this work aims to investigate a taskindependent, user-independent method for obtaining precise realtime joint state estimation across lower-body joints during a wide variety of tasks. Methods: We developed a generalizable sensing approach using a suit comprised of inertial measurement units (IMUs) and pressure insoles. With the suit, we collected a dataset of 33 tasks commonly performed during construction and hazardous waste cleanup (N = 10). We then trained deep learning user-independent, task-agnostic models to estimate joint lowerbody kinematics and dynamics using only worn sensor data. We likewise computed joint kinematics and dynamics analytically from sensor data to serve as a comparison tool for model results. Results: Our models achieved overall angle estimation root-meansquared-errors (RMSE) of 6.56±.92°, 8.60±1.01°, 7.58±.89°, and 6.00±.73° compared to 13.9±.1.3°, 15.31±1.0°, 10.76±.70°, and 7.56±.48° via analytical methods at the lower back, hip, knee, and ankle, respectively. Likewise, our models achieved overall normalized moment estimation RMSEs of .207±.069 Nm/kg, .242±.044 Nm/kg, .202±.038 Nm/kg, and .193±.034 Nm/kg compared to .306±.036 Nm/kg, .407±.021 Nm/kg, 1.18 ±.022 Nm/kg, and 1.73±.071 Nm/kg via analytical methods at the lower back, hip, knee, and ankle, respectively. Conclusion: These results are comparable to other state-of-the-art wearable sensing systems, establishing deep learning as a viable sensing approach that generalizes to new users and tasks. Significance: This work shows promise for enabling accurate real-world biomechanical data collection and enhancement of biofeedback systems and wearable robot control.

Casey, Ryan T. F. [Georgia Institute of Technology↗
DOE OSTI2024

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity

Non-crystalline materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven exploration and design of non-crystalline materials is hampered by the absence of a comprehensive database covering a broad chemical space. In this work, we present the largest computed non-crystalline structure database to date, generated from systematic and accurate ab initio molecular dynamics (AIMD) calculations. We also show how the database can be used in simple machine-learning models to connect properties to composition and structure, here specifically targeting ionic conductivity. These models predict the Li-ion diffusivity with speed and accuracy, offering a cost-effective alternative to expensive density functional theory (DFT) calculations. Furthermore, the process of computational quenching non-crystalline structures provides a unique sampling of out-of-equilibrium structures, energies, and force landscape, and we anticipate that the corresponding trajectories will inform future work in universal machine learning potentials, impacting design beyond that of non-crystalline materials. In addition, combining diffusion trajectories from our dataset with models that predict liquidus viscosity and melting temperature could be utilized to develop models for predicting glass-forming ability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Turbulence model reduction by deep learning

A defining problem of turbulence theory is to produce a predictive model for turbulent fluxes. These have profound implications for virtually all aspects of the turbulence dynamics. In magnetic confinement devices, drift-wave turbulence produces anomalous fluxes via cross-correlations between fluctuations. In this work, we introduce an alternative, data-driven method for parametrizing these fluxes. The method uses deep supervised learning to infer a reduced mean-field model from a set of numerical simulations. We apply the method to a simple drift-wave turbulence system and find a significant new effect which couples the particle flux to the local gradient of vorticity. Notably, here, this effect is much stronger than the oft-invoked shear suppression effect. We also recover the result via a simple calculation. The vorticity gradient effect tends to modulate the density profile. In addition, our method recovers a model for spontaneous zonal flow generation by negative viscosity, stabilized by nonlinear and hyperviscous terms. We highlight the important role of symmetry to implementation of the new method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Anticipating Technical Expertise and Capability Evolution in Research Communities Using Dynamic Graph Transformers

The ability to anticipate global technical expertise and capability evolution trends is essential for national and global security, especially in safety-critical domains such as nuclear nonproliferation (NN) and rapidly emerging fields like artificial intelligence (AI). Here, in this work, we extend traditional statistical relational learning approaches (e.g., link prediction in collaboration networks) and formulate a problem of anticipating technical expertise and capability evolution using dynamic heterogeneous graph representations. We develop novel capabilities to forecast collaboration patterns, authorship behavior, and technical capability evolution at different granularities (e.g., scientist and institution levels) in two distinct research fields. We implement a dynamic graph transformer (DGT) neural architecture, which pushes the state-of-the-art graph neural network models by: 1) forecasting heterogeneous (rather than homogeneous) nodes and edges; and 2) relying on both discrete- and continuous-time inputs. We demonstrate that our DGT models predict collaboration, partnership, and expertise patterns with 0.26, 0.73, and 0.53 mean reciprocal rank values for AI and 0.48, 0.93, and 0.22 for NN domains. DGT model performance exceeds the best-performing static graph baseline models by 30%–80% across AI and NN domains. Our findings demonstrate that DGT models boost inductive task performance when previously unseen nodes appear in the test data for the domains with emerging collaboration patterns (e.g., AI). Specifically, models accurately predict which established scientists will collaborate with early career scientists and vice versa in the AI domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Giant electron–phonon coupling of the breathing plane oxygen phonons in the dynamic stripe phase of $\hbox {La}_{1.67}\hbox {Sr}_{0.33}\hbox {NiO}_4$

Doped antiferromagnets host a vast array of physical properties and learning how to control them is one of the biggest challenges of condensed matter physics. La 1.67 Sr 0.33 NiO 4 (LSNO) is a classic example of such a material. At low temperatures holes introduced via substitution of La by Sr segregate into lines to form boundaries between magnetically ordered domains in the form of stripes. The stripes become dynamic at high temperatures, but LSNO remains insulating presumably because an interplay between magnetic correlations and electron–phonon coupling localizes charge carriers. Magnetic degrees of freedom have been extensively investigated in this system, but phonons are almost completely unexplored. We searched for electron–phonon anomalies in LSNO by inelastic neutron scattering. Giant renormalization of plane Ni–O bond-stretching modes that modulate the volume around Ni appears on entering the dynamic charge stripe phase. Other phonons are a lot less sensitive to stripe melting. Dramatic overdamping of the breathing modes indicates that dynamic stripe phase may host small polarons. We argue that this feature sets electron–phonon coupling in nickelates apart from that in cuprates where breathing phonons are not overdamped and point out remarkable similarities with the colossal magnetoresistance manganites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

A neural network with modular hierarchical learning

This invention provides a new hierarchical approach for supervised neural learning of time dependent trajectories. The modular hierarchical methodology leads to architectures which are more structured than fully interconnected networks. The networks utilize a general feedforward flow of information and sparse recurrent connections to achieve dynamic effects. The advantages include the sparsity of units and connections, the modular organization. A further advantage is that the learning is much more circumscribed learning than in fully interconnected systems. The present invention is embodied by a neural network including a plurality of neural modules each having a pre-established performance capability wherein each neural module has an output outputting present results of the performance capability and an input for changing the present results of the performance capabilitiy. For pattern recognition applications, the performance capability may be an oscillation capability producing a repeating wave pattern as the present results. In the preferred embodiment, each of the plurality of neural modules includes a pre-established capability portion and a performance adjustment portion connected to control the pre-established capability portion.

Baldi, Pierre F.↗
DOE OSTI2025

Reinforcement Learning‐Based Adaptation of Grid Following Inverter's Internal Controller to Networked Microgrids' Strengths

The varying topological configurations, generator commitments and dispatches, and dynamic load demand lead to changing system's strengths during the operations of networked microgrids. When the system's strengths significantly change, the fixed control gains at large devices may result in unsatisfactory system performance; this necessitates the tuning of the control gains at large devices to adapt to the changing system's strengths. In this paper, observer-based reinforcement learning (RL) is utilised to automatically tune the proportional-integral (PI) gains of phase lock loop (PLL) controller of grid-following (GFL) inverters to adapt to the changing strengths of microgrids and networked microgrids. The RL agent in this framework augments an observer predicting system's strengths, from which the RL control policy will adjust accordingly to tune the PLL controller's gains towards the system's strengths. Also, to enhance the control performance, the recently introduced Barrier function-based RL framework is leveraged for the design of reward function to prevent the high frequency nadir. An operational 26 kV electric distribution system, which is modelled as networked microgrids, is used to illustrate the need and effectiveness of the proposed RL-tuned control.

frequency response↗
DOE OSTI2026

Ab Initio Modeling of Aqueous Methanol Mixtures at DFT-SCAN Level Using Machine Learning Interatomic Potentials

Abstract Methanol–water mixtures find use in many applications, particularly catalytic energy conversion processes. Their importance has motivated numerous computational studies, most of which employed molecular dynamics based on classical force fields. These enable simulations of large systems on long time scales but do not reliably describe reactive dynamics involving bond breaking and bond formation. In contrast, ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is generally more reliable for such applications but has a high computational cost, which discourages systematic studies of alcohol-water mixtures. To remedy this, we trained a machine learning interatomic potential capable of probing the properties of aqueous methanol mixtures at the DFT level using the SCAN functional. Our results show that SCAN qualitatively reproduces multiple key experimental features arising from the amphiphilic nature of methanol, including density, diffusion coefficients, X-ray structure factors, and Kirkwood–Buff integrals. We also find that structural correlations between water molecules are somewhat overestimated, leading to a stronger preferential association than that predicted by experiments. However, increasing the temperature by 30 K mitigates this effect and also recovers the correct mobilities of both methanol and water. These results indicate that SCAN provides an accurate description of methanol–water mixtures, making it a reliable choice for investigating the reactive dynamics in such systems.

Park, Sanghyun J. [Princeton University , , , ,]↗
NASA NTRS1992

Learning a trajectory using adjoint functions and teacher forcing

A new methodology for faster supervised temporal learning in nonlinear neural networks is presented which builds upon the concept of adjoint operators to allow fast computation of the gradients of an error functional with respect to all parameters of the neural architecture, and exploits the concept of teacher forcing to incorporate information on the desired output into the activation dynamics. The importance of the initial or final time conditions for the adjoint equations is discussed. A new algorithm is presented in which the adjoint equations are solved simultaneously (i.e., forward in time) with the activation dynamics of the neural network. We also indicate how teacher forcing can be modulated in time as learning proceeds. The results obtained show that the learning time is reduced by one to two orders of magnitude with respect to previously published results, while trajectory tracking is significantly improved. The proposed methodology makes hardware implementation of temporal learning attractive for real-time applications.

Toomarian, Nikzad B.↗
DOE OSTI2019

Enhanced Quantum Synchronization via Quantum Machine Learning

Abstract The quantum synchronization between a pair of two‐level systems inside two coupled cavities is studied. By using a digital–analog decomposition of the master equation that rules the system dynamics, it is shown that this approach leads to quantum synchronization between both two‐level systems. Moreover, in this digital–analog block decomposition, the fundamental elements of a quantum machine learning protocol can be identified, in which the agent and the environment (learning units) interact through a mediating system, namely, the register. If the algorithm can be additionally equipped with a classical feedback mechanism, which consists of projective measurements in the register, reinitialization of the register state, and local conditional operations on the agent and environment subspace, a powerful and flexible quantum machine learning protocol emerges. Indeed, numerical simulations show that this protocol enhances the synchronization process, even when every subsystem experiences different loss/decoherence mechanisms, and gives the flexibility to choose the synchronization state. Finally, an implementation is proposed, based on current technologies in superconducting circuits.

Cárdenas‐López, Francisco A.↗
DOE OSTI2024

Deep learning insights into cosmological structure formation

The evolution of linear initial conditions present in the early Universe into extended halos of dark matter at late times can be computed using cosmological simulations. However, a theoretical understanding of this complex process remains elusive; in particular, the role of anisotropic information in the initial conditions in establishing the final mass of dark matter halos remains a long-standing puzzle. Here, we build a deep learning framework to investigate this question. We train a three-dimensional convolutional neural network to predict the mass of dark matter halos from the initial conditions, and quantify in full generality the amounts of information in the isotropic and anisotropic aspects of the initial density field about final halo masses. We find that anisotropies add a small, albeit statistically significant amount of information over that contained within spherical averages of the density field about final halo mass. However, the overall scatter in the final mass predictions does not change qualitatively with this additional information, only decreasing from 0.9 dex to 0.7 dex. Given such a small improvement, our results demonstrate that isotropic aspects of the initial density field essentially saturate the relevant information about final halo mass. Therefore, instead of searching for information directly encoded in initial conditions anisotropies, a more promising route to accurate, fast halo mass predictions is to add approximate dynamical information based e.g. on perturbation theory. More broadly, our results indicate that deep learning frameworks can provide a powerful tool for extracting physical insight into cosmological structure formation. Published by the American Physical Society 2024

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗