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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Medium‐Sized Paleo‐Tsunami Reconstruction by a Deep Neural Network Processing Sedimentary Deposits

Abstract Reconstructing the magnitude and recurrence time of tsunamis, one of the most destructive and unpredictable natural hazards impacting coastal communities, is essential. While major tsunamis are the most studied due to their disastrous impact, small/medium tsunamis (SMTs) are much more frequent and can still significantly impact the coast. Therefore, SMTs potentially provide an extensive archive of information preserved in the geological record. Analyzing the deposits of small/medium paleo‐tsunamis (SMPTs) opens a window into when their direct observation was unavailable. However, deposits of SMPTs are often degraded, traditional sediment deposition inversion models might fail. Recent research has shown that Deep Neural Networks (DNN) can effectively reconstruct the flow conditions of major tsunamis from their deposits. We evaluate the effectiveness of this approach in reconstructing the characteristics of a recent medium size tsunami (2006 Java) and of a medium paleo‐tsunami (1929 Grand Banks). We successfully reconstruct the flow characteristics of the 2006 Java event and show that an inversion of comparable quality is possible for the 1929 Grand Banks tsunami, despite greater uncertainties due to the deposit degradation. Our research shows that Machine Learning has the potential to unseal the meaning of data of thousands SMPTs.

Batubo, P.↗
DOE OSTI2025

Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study

Here, the development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Using machine learning-accelerated density functional theory and rare-event methods, in conjunction with in situ environmental transmission electron microscopy (ETEM), we examine the interplay between surface reconstructions and preferential segregation tendencies of CuNi(100) surfaces under oxidation conditions. Our modeling approach predicts that oxygen-induced Ni segregation in CuNi alloys favors Cu(100)-O c(2 × 2) reconstruction and destabilizes the Cu(100)-O (2√2 × √2)R45° missing row reconstruction (MRR). In situ ETEM experiments validate these predictions and show Ni segregation followed by NiO nucleation and growth in regions without MRR, with secondary nucleation and growth of Cu 2 O in MRR regions. Our approach based on combining disparate computational components and in situ ETEM provides a holistic description of the oxidation mechanism in CuNi, which applies to other alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

DETECTING FIRE WITH MACHINE LEARNING-ENABLED VISUAL MONITORING FOR NUCLEAR POWER PLANT ENVIRONMENTS

Nuclear power plants are experiencing significant cost challenges to remain competitive with other energy-generation utilities. Unlike other industries, the cost of operation and maintenance activities is mostly attributed to workforce costs. To mitigate this, nuclear power plant stakeholders are increasingly interested in the development and deployment of machine learning methods to potentially automate or augment manually intensive tasks to reduce costs, especially for monitoring activities. One monitoring function that is visually demanding and that can occur frequently to meet the requirements of a fire protection program is visually monitoring an area for fire occurrence. Currently, fire watch activities consist of a worker physically stationed at a given location with the sole responsibility of observing a given area to ensure a fire is detected and mitigated promptly. This effort focused on the development and evaluation of a suitable deep convolutional neural network to classify individual video frames at a sub-second frequency for the occurrence of “fire” and “no fire” in varying industrial environments similar to nuclear power plants. It is believed that a trained neural network model could be integrated with existing facility video surveillance camera feeds to generate alerts when fire inferences occur in individual frames captured at sub-second temporal resolutions. Extensive effort was dedicated to identifying and curating suitable imagery training data representing varying environments and scene settings with and without flame features to maximize generalization in nuclear power plant environments. The data collection effort resulted in the aggregation of a large, labeled image library exceeding 12,000 images to support model training for diverse industrial environments. A deep neural network model incorporating parallel multi-scale capabilities was developed and trained to support accurate image-based detection of flame incidents of varying sizes and spectral feature properties within heterogeneous scenes. Analysis results show that the trained model can achieve high inference accuracy despite heterogeneous scene environments and components. Testing accuracy exceeded 95.0 percent with very low false positive and false negative inferences.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Noise Robustness and Experimental Demonstration of a Quantum Generative Adversarial Network for Continuous Distributions

Abstract The potential advantage of machine learning in quantum computers is a topic of intense discussion in the literature. Theoretical, numerical, and experimental explorations will most likely be required to understand its power. There have been different algorithms proposed to exploit the probabilistic nature of variational quantum circuits for generative modeling. In this paper, a hybrid architecture for quantum generative adversarial networks (QGANs) is employed and their robustness in the presence of noise is studied. A simple way of adding different types of noise to the quantum generator circuit is devised, and the noisy hybrid QGANs (HQGANs) are simulated numerically to learn continuous probability distributions, and to show that the performance of HQGANs remains unaffected. The effect of different parameters on the training time is also investigated to reduce the computational scaling of the algorithm and simplify its deployment on a quantum computer. The training on Rigetti's Aspen‐4‐2Q‐A quantum processing unit is then performed, and the results from the training are presented. The authors' results pave the way for experimental exploration of different quantum machine learning algorithms on noisy intermediate‐scale quantum devices.

Anand, Abhinav↗
DOE OSTI2023

Advances in solar forecasting: Computer vision with deep learning

Renewable energy forecasting is crucial for integrating variable energy sources into the grid. It allows power systems to address the intermittency of the energy supply at different spatiotemporal scales. To anticipate the future impact of cloud displacements on the energy generated by solar facilities, conventional modeling methods rely on numerical weather prediction or physical models, which have difficulties in assimilating cloud information and learning systematic biases. Augmenting computer vision with machine learning overcomes some of these limitations by fusing real-time cloud cover observations with surface measurements acquired from multiple sources. This Review summarizes recent progress in solar forecasting from multisensor Earth observations with a focus on deep learning, which provides the necessary theoretical framework to develop architectures capable of extracting relevant information from data generated by ground-level sky cameras, satellites, weather stations, and sensor networks. Overall, machine learning has the potential to significantly improve the accuracy and robustness of solar energy meteorology; however, more research is necessary to realize this potential and address its limitations.

14 SOLAR ENERGY↗
DOE OSTI2018

Applications of neural networks to the studies of phase transitions of two-dimensional Potts models

We study the phase transitions of two-dimensional (2D) Q-states Potts models on the square lattice, using the first principles Monte Carlo (MC) simulations as well as the techniques of neural networks (NN). We demonstrate that the ideas from NN can be adopted to study these considered phase transitions efficiently. In particular, even with a simple NN constructed in this investigation, we are able to obtain the relevant information of the nature of these phase transitions, namely whether they are first order or second order. Our results strengthen the potential applicability of machine learning in studying various states of matters. Subtlety of applying NN techniques to investigate many-body systems is briefly discussed as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Sim-to-real supervised domain adaptation for radioisotope identification

Machine learning has the potential to improve the speed and reliability of radioisotope identification using gamma spectroscopy. However, meticulously labeling an experimental dataset for training is often prohibitively expensive, while training models purely on synthetic data is risky due to the domain gap between simulated and experimental measurements. In this research, we demonstrate that supervised domain adaptation can substantially improve the performance of radioisotope identification models by transferring knowledge between synthetic and experimental data domains. We consider two domain adaptation scenarios: (1) a simulation-to-simulation adaptation, where we perform multi-label proportion estimation using simulated high-purity germanium detectors, and (2) a simulation-to-experimental adaptation, where we perform multi-class, single-label classification using measured spectra from handheld lanthanum bromide (LaBr) and sodium iodide (NaI) detectors. We begin by pretraining a spectral classifier on synthetic data using a custom transformer-based neural network. After subsequent fine-tuning on just 64 labeled experimental spectra, we achieve a test accuracy of 96% in the sim-to-real scenario with a LaBr detector, far surpassing a synthetic-only baseline model (75%) and a model trained from scratch (80%) on the same 64 spectra. Furthermore, we demonstrate that domain-adapted models learn more human-interpretable features than experiment-only baseline models. Overall, our results highlight the potential for supervised domain adaptation techniques to bridge the sim-to-real gap in radioisotope identification, enabling the development of accurate and explainable classifiers even in real-world scenarios where access to experimental data is limited.

Lalor, Peter W.↗
DOE OSTI2024

Chemistry Informed Machine Learning-Based Heat Capacity Prediction of Solid Mixed Oxides

Knowing heat capacity is crucial for modeling temperature changes with the absorption and release of heat and for calculating the thermal energy storage capacity of oxide mixtures with energy applications. The current prediction methods (ab initio simulations, computational thermodynamics, and the Neumann–Kopp rule) are computationally expensive, not fully generalizable, or inaccurate. Machine learning has the potential of being fast, accurate, and generalizable, but it has been scarcely used to predict mixture properties, particularly for mixed oxides. Here, we demonstrate a method for the generalizable prediction of heat capacity of solid oxide pseudobinary mixtures using heat capacity data obtained from computational thermodynamics and descriptors from ab initio databases. Further, models trained through this workflow achieved an error (mean absolute error of 0.43 J mol –1 K –1 ) lower than the uncertainty in differential scanning calorimetry measurements, and the workflow can be extended to predict other properties derived from the Gibbs free energy and for higher-order oxide mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Crowd-Sourced Data and Analysis Tools for Advancing the Chemical Vapor Deposition of Graphene: Implications for Manufacturing

Industrial production of graphene by chemical vapor deposition (CVD) requires more than the ability to synthesize large domain, high-quality graphene in a lab reactor. The integration of graphene in the fabrication process of electronic devices requires the cost-effective and environmentally friendly production of graphene on dielectric substrates, but current approaches can only produce graphene on metal catalysts. Sustainable manufacturing of graphene should also conserve the catalyst and reaction gases, but today the metal catalysts are typically dissolved after synthesis. Progress toward these objectives is hindered by the hundreds of coupled synthesis parameters that can strongly affect CVD of low-dimensional materials and poor communication in the published literature of the rich experimental data that exists in individual laboratories. We report here on a platform, "graphene recipes for synthesis of high quality material" (Gr-ResQ: pronounced graphene rescue), which includes powerful new tools for data-driven graphene synthesis. At the core of Gr-ResQ is a crowd-sourced database of CVD synthesis recipes and associated experimental results. The database captures similar to 300 parameters ranging from synthesis conditions such as a catalyst material and preparation steps, to ambient lab temperature and reactor details, as well as resulting Raman spectra and microscopy images. These parameters are carefully selected to unlock the potential of machine-learning models to advance synthesis. A suite of associated tools enable fast, automated, and standardized processing of Raman spectra and scanning electron microscopy images. To facilitate community-based efforts, Gr-ResQ provides tools for cyber-physical collaborations among research groups, allowing experiments to be designed, executed, and analyzed by different teams. Gr-ResQ also allows publication and discovery of recipes via the Materials Data Facility, which assigns each recipe a unique identifier when published and collects parameters in a search index. We envision that this holistic approach to data-driven synthesis can accelerate CVD recipe discovery and production control and open opportunities for advancing not only graphene but also many other 1D and 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhanced Boundary Layer Height Detection Using Ceilometer, Surface Meteorology, and Radiation Products With a Random Forest Ensemble Method

This study develops and evaluates a Random Forest (RF) model for estimating planetary boundary layer height (PBLH) using 9 years of data from the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) user facility, with potential application in the NOAA Surface Radiation (SURFRAD) Network. The model integrates ceilometer, surface meteorology, and radiation measurements, and is trained using thermodynamic PBLH estimates derived from radiosondes. This approach aims to bridge gaps between aerosol-based and thermodynamic-based PBLH estimates. The RF model outperformed traditional methods during daytime and better captured transition periods, demonstrating improved accuracy and robustness. At ARM SGP, it showed a substantial reduction in both bias and RMSE, with a bias near zero (−4.9 m) compared with traditional Haar Wavelet (HW) (70.9 m) and Vaisala BL-View software (124.1 m), and an RMSE of 303.2 m, lower than both BL-View (566.9 m) and HW (404.6 m). During daytime hours, RF consistently outperformed both alternatives, maintaining lower bias and RMSE across all periods. At a second evaluation site, RF achieved the lowest overall RMSE (323.7 m), similar to HW (326.4 m) and significantly better than BL-View (738.3 m). However, all models showed reduced accuracy under stable nighttime conditions, limiting the reliability of PBLH estimates. Key predictors for the model included the lifting condensation level height (LCLH), aerosol gradients, and month for seasonal variability. The study underscores the potential of integrating machine learning with multiple data sets such as surface energy and thermodynamic data to advance PBLH estimation.

boundary layer height↗
DOE OSTI2018

Machine Learning Algorithms for b -Jet Tagging at the ATLAS Experiment

The separation of b -quark initiated jets from those coming from lighter quark flavors ( b -tagging) is a fundamental tool for the ATLAS physics program at the CERN Large Hadron Collider. The most powerful b-tagging algorithms combine information from low-level taggers, exploiting reconstructed track and vertex information, into machine learning classifiers. The potential of modern deep learning techniques is explored using simulated events, and compared to that achievable from more traditional classifiers such as boosted decision trees.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Exploring dielectric properties in atomistic models of amorphous boron nitride

Abstract We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about 100 atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about 10.000 atoms) embedding varying concentrations of sp 1 , sp 2 and sp 3 bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond.

Materials Science↗
DOE OSTI2025

Correlated dynamic disorder, octahedral tilts, and acoustic phonon softening in CsSnBr 3 and CsPbBr 3

Metal halide perovskites (MHPs) have emerged as highly promising materials for optoelectronic applications, with all-inorganic MHPs presenting enhanced stability compared to their hybrid counterparts. Here, in this study, we investigate the atomic dynamics and structural fluctuations in single crystals of CsSnBr⁢ 3 and CsPbBr⁢ 3 through systematic inelastic neutron scattering (INS) measurements as a function of temperature. Our experiments are compared with first-principle simulations, augmented with large-scale molecular dynamics modeling, based on machine-learned neural network potentials. Through both INS and simulations, we find quasi-elastic diffuse rods in reciprocal space in both compounds, originating from fluctuating planar domains featuring correlated tilts of Br octahedron. The diffuse rods exhibit a slow, overdamped dynamic process, modulated across 𝑸 space, reflecting the strong lattice anharmonicity of the inorganic framework. We do not find evidence for dynamic off-centering of the Sn 2+ ions besides phonon vibrations at the center of the Br octahedron. These results offer valuable insights into the unusual anharmonic atomic dynamics and intricate correlated structural distortions in MHPs, which will be critical for rationalizing and further tailoring their thermal and optoelectronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design

The intent of the paper is to use specific principles of Materials Design that were developed and applied in the electronics industry for enabling understanding and design of improved high refractive index materials. Further, by combining first-principle based ab-initio, semiempirical interatomic potential methods, and machine learning approaches in conjunction with experimental data, we identified specific determinants of high refractive index materials, which can be critically applied for informing materials design and accelerating discovery. Specifically, it was demonstrated that chalcogenides and perovskites as bulk materials can exhibit higher refractive indices with appropriate engineering of specific aspects of the materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Small Molecule Evaluator

Using machine learning to score potential drug candidates may offer an advantage over traditional imprecise scoring functions because the parameters and model structure can be learned from the data. However, models may lack interpretability, are often overfit to the data, and are not generalizable to drug targets and chemotypes not in the training data. Benchmark datasets are prone to artificial enrichment and analogue bias due to the overrepresentation of certain scaffolds in experimentally determined active sets. Datasets can be evaluated using spatial statistics to quantify the dataset topology and better understand potential biases. Dataset clumping comprises a combination of self-similarity of actives and separation from decoys in chemical space and is associated with overoptimistic virtual screening results. This code explores methods of quantifying potential biases and examines some common benchmark datasets.

Ellingson, Sally↗
DOE OSTI2023

Physics-guided Machine Learning: from Supervised Deep Networks to Unsupervised Lightweight Models [Slides]

Machine learning yields great potentials in improving imaging performance (i.e., accuracy and efficiency). The incorporation of governing equation will improve generalization and alleviate label scarcity. Employ physical properties can reduce model complexity and significantly save training cost without compromising accuracy. Combining SciML imaging and edge computing would allow broader applications in energy, medicine, and other domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

SPARTAN (Scalable Probabilistic Application Reconfigurable Tensor Autonomous Network)

The technical founder of Ludwig Computing Inc has been competitively selected for support by Cyclotron Road, a U.S. Department of Energy (DOE) Advanced Manufacturing Office (AMO) Lab-Embedded Entrepreneurship Program (LEEP) through an approved merit review process. Ludwig Computing Inc, supported by the U.S. Department of Energy's Advanced Manufacturing Office through the Cyclotron Road program, has investigated the advantages of probabilistic computing for real-world compute-intensive applications. This research adds to the understanding of alternative computing paradigms by exploring a unique hardware-software co-design that integrates quantum computing methods with nature-inspired problem-solving techniques. The project's focus on areas such as combinatorial optimization, graph analytics, and machine learning demonstrates the potential for significant advancements in computational efficiency and performance. By harnessing natural randomness to streamline large circuits into fewer devices, Ludwig's approach enables massive parallelism, potentially offering higher throughput, speed, and energy efficiency compared to conventional hardware solutions. This work benefits the public by paving the way for more efficient computing solutions that could address complex real-world problems while potentially reducing energy consumption in data-intensive industries.

97 MATHEMATICS AND COMPUTING↗