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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Mass of 101 Sn and Bayesian extrapolations to the proton drip line

The favorable energy configurations of nuclei at magic numbers of 𝑁 neutrons and 𝑍 protons are fundamental for understanding the evolution of nuclear structure. The 𝑍 = 50 (tin) isotopic chain is a frontier for such studies, with particular interest at and around the doubly magic 100 Sn isotope, for which the mass is a topic of debate. Precise mass values for neutron-deficient isotopes provide necessary anchor points for mass models to test extrapolations near the proton drip line, where experimental studies remain out of reach. In this work, we report a Penning trap mass measurement of 101 Sn . The determined mass excess of −59889.89⁢(96) keV for 101 Sn represents a factor-of-300 improvement over the current precision and indicates that 101 Sn is less bound than previously thought. Mass predictions from a recently developed Bayesian model combination framework employing statistical machine learning and nuclear masses computed within seven global models based on nuclear density functional theory agree within 1⁢𝜎 with experimental masses from the 48 ≤ 𝑍 ≤ 52 isotopic chains. The framework's resilience to new mass data gave confidence in the extrapolation of tin masses down to 𝑁 = 46. Our calculations suggest that 96 Sn is a two-proton drip line nucleus and predict a mass excess of −58090⁢(800) keV for 100 Sn , showing a preference within 1⁢𝜎 for the mass of 100 Sn derived from the 𝛽-delayed 𝑄 value measured at GSI.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

A Passive Network Cyber Threat Intelligence Framework for Legacy Critical Control Systems using Machine Learning

The importance of Internet and communication networks in our daily life and in any organization’s daily operations is well known and cannot be overstressed. A nation’s economy is fully reliant on its critical infrastructure. Energy sector is one of the 16 Critical Infrastructure Sectors identified by the Department of Homeland Security. Securing these critical infrastructure sectors is challenging but is also of utmost priority in this day of constant and persistent cyber threats. Threat is any circumstance or event that has the potential to adversely impact an agency's assets and operations. Cyber Threat Intelligence (CTI) is the process of collection, analysis, and identification of potential cyber threats to the organization. This goal of current research performed at the Savannah River National Laboratory (SRNL), Aiken, SC, is to develop a Cyber Threat Intelligence framework for gathering Threat Intelligence passively from the network traffic from and to a real or simulated Critical Control Systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Accelerated computation of lattice thermal conductivity using neural network interatomic potentials

We report with the development of the density functional theory (DFT) and ever-increasing computational capacity, an accurate prediction of lattice thermal conductivity based on the Boltzmann transport theory becomes computationally feasible, contributing to a fundamental understanding of thermal conductivity as well as a choice of the optimal materials for specific applications. However, steep costs in evaluating third-order force constants limit the theoretical investigation to crystals with high symmetry and few atoms in the unit cell. Currently, machine learning potentials are garnering attention as a computationally efficient high-fidelity model of DFT, and several studies have demonstrated that the lattice thermal conductivity could be computed accurately via the machine learning potentials. However, test materials were mostly crystals with high symmetries, and the applicability of machine learning potentials to a wide range of materials has yet to be demonstrated. Furthermore, establishing a standard training set that provides consistent accuracy and computational efficiencies across a wide range of materials would be useful. To address these issues, herein we compute lattice thermal conductivities at 300 K using neural network interatomic potentials. As test materials, we select 25 materials with diverse symmetries and a wide range of lattice thermal conductivities between 10 -1 and 10 3 Wm -1 K -1 . Among various choices of training sets, we find that molecular dynamics trajectories at 50–700 K consistently provide results at par with DFT for the test materials. In contrast to pure DFT approaches, the computational cost in the present approach is uniform over the test materials, yielding a speed gain of 2–10 folds. When a smaller reduced training set is used, the relative efficiency increases by up to ~50 folds without sacrificing accuracy significantly. The current work will broaden the application scope of machine learning potentials by establishing a robust framework for accurately computing lattice thermal conductivity with machine learning potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A general spatial-temporal framework for short-term building temperature forecasting at arbitrary locations with crowdsourcing weather data

Weather forecasting has been a critical component to predict and control building energy consumption for better building energy management. Without accessibility to other data sources, the onsite observed temperatures or the airport temperatures are used in forecast models. In this paper, we present a novel approach by utilizing the crowdsourcing weather data from neighboring personal weather stations (PWS) to improve the weather forecast accuracy around buildings using a general spatial-temporal modeling framework. The final forecast is based on the ensemble of local forecasts for the target location using neighboring PWSs. Our approach is distinguished from existing literature in various aspects. First, we leverage the crowdsourcing weather data from PWS in addition to public data sources. In this way, the data is at much finer time resolution (e.g., at 5-minute frequency) and spatial resolution (e.g., arbitrary location vs grid). Second, our proposed model incorporates spatial-temporal correlation information of weather variables between the target building and a set of neighboring PWSs so that underlying correlations can be effectively captured to improve forecasting performance. Here, we demonstrate the performance of the proposed framework by comparing to the benchmark models on temperature forecasting for a building located at an arbitrary location at San Antonio, Texas, USA. In general, the proposed model framework equipped with machine learning technique such as Random Forest can improve forecasting by 50% compares with persistent model and has 90% chance to outperform airport forecast in short-term forecasting. In a real-time setting, the proposed model framework can provide more accurate temperature forecasting results compared with using airport temperature forecast for most forecast horizon. Moreover, we analyze the sensitivity of model parameters to gain insights on how crowdsourcing data from the neighboring personal weather stations impacts forecasting performance. Finally, we implement our model in other cities such as Syracuse and Chicago to test the model's performance in different landforms and climate types.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ca X ML: Chemistry‐informed machine learning explains mutual changes between protein conformations and calcium ions in calcium‐binding proteins using structural and topological features

Proteins' flexibility is a feature in communicating changes in cell signaling instigated by binding with secondary messengers, such as calcium ions, associated with the coordination of muscle contraction, neurotransmitter release, and gene expression. When binding with the disordered parts of a protein, calcium ions must balance their charge states with the shape of calcium-binding proteins and their versatile pool of partners depending on the circumstances they transmit. Accurately determining the ionic charges of those ions is essential for understanding their role in such processes. However, it is unclear whether the limited experimental data available can be effectively used to train models to accurately predict the charges of calcium-binding protein variants. Here, we developed a chemistry-informed, machine-learning algorithm that implements a game theoretic approach to explain the output of a machine-learning model without the prerequisite of an excessively large database for high-performance prediction of atomic charges. We used the ab initio electronic structure data representing calcium ions and the structures of the disordered segments of calcium-binding peptides with surrounding water molecules to train several explainable models. Network theory was used to extract the topological features of atomic interactions in the structurally complex data dictated by the coordination chemistry of a calcium ion, a potent indicator of its charge state in protein. Our design created a computational tool of Ca X ML, which provided a framework of explainable machine learning model to annotate ionic charges of calcium ions in calcium-binding proteins in response to the chemical changes in an environment. Our framework will provide new insights into protein design for engineering functionality based on the limited size of scientific data in a genome space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Atomate2: modular workflows for materials science

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Accelerating the discovery of novel magnetic materials using machine learning–guided adaptive feedback

Magnetic materials are essential for energy generation and information devices, and they play an important role in advanced technologies and green energy economies. Currently, the most widely used magnets contain rare earth (RE) elements. An outstanding challenge of notable scientific interest is the discovery and synthesis of novel magnetic materials without RE elements that meet the performance and cost goals for advanced electromagnetic devices. Here, we report our discovery and synthesis of an RE-free magnetic compound, Fe 3 CoB 2 , through an efficient feedback framework by integrating machine learning (ML), an adaptive genetic algorithm, first-principles calculations, and experimental synthesis. Magnetic measurements show that Fe 3 CoB 2 exhibits a high magnetic anisotropy ( K 1 = 1.2 MJ/m 3 ) and saturation magnetic polarization ( J s = 1.39 T), which is suitable for RE-free permanent-magnet applications. Our ML-guided approach presents a promising paradigm for efficient materials design and discovery and can also be applied to the search for other functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Geothermal Operational Optimization with Machine Learning

The Geothermal Operational Optimization with Machine Learning (GOOML) project has developed a generic and extensible component-based system modeling framework to study complex geothermal fields using a data-driven approach. Through building a digital twin of a geothermal steam field with the GOOML modeling framework, operators can analyze historical and forecasted power production, explore possible steam field configurations, and optimize real world operations, all in a cost-effective digital environment. The GOOML modeling software is based on a historical data-assimilation framework that uses first-principal thermodynamics to model steam field components using historical data, and a forecast framework that uses machine-learning-driven models of steam field components to predict future operations. This modeling framework creates countless new opportunities for digital exploration of steam field design and operations. To date, digital twins have been developed for several steam fields in New Zealand and the United States. These digital twins have been validated by comparing hindcast predictions against historical production data. Field design and operations have been explored using genetic optimization and reinforcement learning. Initial results show compelling and often surprising opportunities for improved design and operation of fields with 2 to 5 percent improvements in annual energy production. GOOML is driving a step-change in geothermal operations by applying state-of-the-art machine learning algorithms, comprehensive data analytics, and a first-of-its-kind intelligent geothermal systems model.

40 EE - Geothermal Technologies Office (EE-4G)↗
DOE OSTI2024

EFIT‐AI: Machine Learning and Artificial Intelligence Assisted Equilibrium Reconstruction for Tokamak Experiments and Burning Plasmas (Final Report)

The EFIT-AI project is creating a modern advanced equilibrium reconstruction code suitable for tokamak experiments of burning plasmas. EFIT [1,2] was the first and is the most extensively used equilibrium reconstruction code in the world. This project builds on the production-level experience and adds key elements as follows. 1. A Model Order Reduction (MOR) version of the two-dimensional (2D) Grad-Shafranov equation solver (EFIT-MORNN) using physics-informed neural networks. 2. Improved optimization and data analysis capabilities using a Bayesian framework enhanced with machine learning. 3. A MOR version of the three-dimensional (3D) perturbed equilibrium reconstruction tool.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Energy storage planning for enhanced resilience of power systems against wildfires and heatwaves

Extreme weather events pose significant risks to power grid stability due to their severe consequences and potential for widespread failures. Energy storage systems hold great potential for enhancing grid resilience against such events by providing reliable power during peak demand periods. However, accurately quantifying the size, location, and investment costs of new energy storage assets is a complex task, as energy storage planning decisions depend on the investment choices of other generation technologies and the integration of new transmission projects. Here, this paper presents a novel capacity expansion planning framework that simultaneously optimizes investments in energy storage, generation, and transmission, determining their optimal size, location, and type, while incorporating extreme weather events into long-term planning. More specifically, our stress-event-informed planning framework integrates the impact of heatwaves and wildfires into the planning process, identifying least-cost investment solutions that comply with policy goals and enhance grid resilience. The proposed framework employs machine-learning-based modeling to project heatwave-induced loads and performance-based risk assessment to evaluate wildfire-driven transmission line derates. Using industry-standard datasets to accurately represent the transmission topology of the Western Interconnection (WI) system, the proposed framework is applied to the WI 40-zone system, with investment decisions reported for the years 2030, 2035, and 2040. Simulation results reveal that with just a 10% increase in investment costs, resilience against extreme events can be significantly improved, with investment decisions heavily favoring energy storage, particularly 4-hour energy storage systems.

25 ENERGY STORAGE↗
DOE OSTI2025

A Universal Augmentation Framework for Long-Range Electrostatics in Machine Learning Interatomic Potentials

Most current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the Latent Ewald Summation (LES) method, which infers electrostatic interactions, polarization, and Born effective charges (BECs), just by learning from energy and force training data. Here, in this study, we present LES as a standalone library, compatible with any short-range MLIP, and demonstrate its integration with methods such as MACE, NequIP, Allegro, CACE, CHGNet, and UMA. We benchmark LES-enhanced models on distinct systems, including bulk water, polar dipeptides, and gold dimer adsorption on defective substrates, and show that LES not only captures correct electrostatics but also improves accuracy. Additionally, we scale LES to large and chemically diverse data by training MACELES-OFF on the SPICE set containing molecules and clusters, making a universal MLIP with electrostatics for organic systems, including biomolecules. MACELES-OFF is more accurate than its short-range counterpart (MACE-OFF) trained on the same data set, predicts dipoles and BECs reliably, and has better descriptions of bulk liquids. By enabling efficient long-range electrostatics without directly training on electrical properties, LES paves the way for electrostatic foundation MLIPs.

Kim, Dongjin [University of California, Berkeley, ↗
DOE OSTI2025

End-to-End Automated Segmentation Framework for Four-Dimensional Scanning Transmission Electron Microscopy Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) is powerful for rapidly characterizing arrays of nanoparticles produced via high-throughput synthesis. However, such 4D-STEM datasets typically contain thousands of nanoparticles, each characterized by thousands of diffraction patterns spatially distributed across the nanoparticle, necessitating efficient and comprehensive analysis. We propose an end-to-end segmentation framework to automatically segment each nanoparticle into regions with distinct composition/orientation of crystal grains, using only the 4D-STEM data. Bragg disk information is extracted in a physics-informed manner from the diffraction patterns at each spatial location and combined with the real space coordinates to form feature vectors. These feature vectors are then used as inputs to a Gaussian mixture model (GMM) to segment the nanoparticle into distinct regions. We also develop two visualization tools based on the GMM outputs to infer the interface transition and the degree of superposition. Our framework comprehensively integrates machine learning tools and physics knowledge, and provides a basis for substantially compressing enormous 4D-STEM datasets, e.g., by replacing the full 4D-STEM dataset for each nanoparticle with only a single set of Bragg disk features for each distinct crystal grain identified in the nanoparticle. In this article, we demonstrate the power of our framework by presenting results for real, complex datasets.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Physics-Informed Machine Learning for Predictive Turbulence Modeling: Towards a Complete Framework

Although increased availability of computational resources has enabled high-fidelity simulations (e.g., large eddy simulations) of turbulent flows, the Reynolds-Averaged Navier–Stokes (RANS) models are still the dominant tools in industrial applications. However, the predictive capabilities of RANS models are limited by large model-form discrepancies due to the Reynolds stress closure. Recently, a Physics-Informed Machine Learning (PIML) approach has been proposed to learn the functional form of Reynolds stress discrepancy in RANS simulations based on available data. It has been demonstrated that the learned discrepancy function can be used to improve Reynolds stresses in new flows where data are not available. However, due to a number of challenges, the improvements are only demonstrated in the Reynolds stress prediction but not in corresponding propagated quantities of interest (e.g., velocity field). In this work, we investigate the prediction performance on the velocity field by propagating the corrected Reynolds stresses in PIML approach. To enrich the input features, an integrity basis of invariants is implemented. The fully developed turbulent flow in a square duct is used as the test case. The discrepancy model is trained on flow fields from several Reynolds numbers and evaluated on a duct flow at a higher Reynolds number than any of the training cases. The predicted Reynolds stresses are propagated to velocity field via RANS equations. Numerical results show excellent predictive performances in both Reynolds stresses and their propagated velocities, demonstrating the merits of the PIML approach in predictive turbulence modeling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Xanthos-Lake Dataset

The Xanthos-Lake v1.0 dataset provides the input data, trained machine-learning models, and simulation outputs needed to characterize lake water balance, snow and ice conditions, and mixing-layer temperature within the Xanthos global hydrological modeling framework. The dataset supports lake representation across a wide range of lake sizes and hydroclimatic conditions by combining xLSIM, a basin-specific machine-learning emulator of lake snow, ice, ice-cover fraction, and mixing-layer temperature, with the Xanthos-Lake water-balance model. The archive contains NetCDF datasets used to train and evaluate xLSIM, trained model weights, processed meteorological and lake-property inputs, and basin- and lake-category-specific simulation outputs. These materials are organized into four primary data groups, described below. Snowice_model_inputs: Contains the NetCDF input data used to train xLSIM. The xLSIM machine-learning framework uses three lake-based datasets. The meteorological forcing dataset provides monthly relative humidity, specific humidity, surface wind speed, maximum and minimum air temperature, downward longwave and shortwave radiation, snowfall, surface air pressure, and total precipitation. Lake surface area is included as an additional static predictor. The target-state dataset provides lake ice thickness, snow depth, snow cover, and lake mixing-layer temperature, while a companion lake-surface dataset provides the lake ice-cover fraction. Before training, ice thickness and snow depth are converted from meters to centimeters, mixing-layer temperature is converted from kelvin to degrees Celsius and constrained to nonnegative values, and ice-cover fraction is converted from a fraction to a percentage. The predictor variables are normalized using statistics calculated across the selected lakes and time steps. Snowice_model_outputs: Contains the NetCDF outputs generated by xLSIM. For each basin, xLSIM produces a file containing observed and predicted lake-state variables for the training, validation, and testing periods. The modeled variables include lake ice thickness, snow depth, snow cover, mixing-layer temperature, and lake ice-cover fraction. For basins without a sufficiently persistent snow-and-ice signal, the emulator predicts only mixing-layer temperature. The outputs also include training and validation loss histories, the selected model configuration, identifiers of the lakes used in training, and SHAP-based feature-importance information at the global, lake, and seasonal-regime levels. The trained machine-learning model weights are provided separately within the dataset archive. Together, these files support model evaluation and subsequent coupling with the Xanthos-Lake water-balance framework. XanthosLAKES: Contains the NetCDF input data used by the Xanthos-Lake framework. Monthly meteorological inputs include relative and specific humidity, downward shortwave and longwave radiation, mean, maximum, and minimum air temperature, wind speed, precipitation, snowfall, and surface air pressure. Static lake-property datasets provide lake identifiers, geographic locations, surface area, volume, mean depth, elevation, drainage area, fetch, outlet-routing information, and associated Xanthos grid-cell attributes. Separate bathymetric datasets provide the coefficients of the area–depth and volume–depth relationships for each aggregated lake unit. GLEV-based records provide observed lake surface area and evaporation data used to initialize lake states, define reference conditions, and calibrate and evaluate the model. Xanthos-Lake Outputs: Contains the basin- and lake-category-specific NetCDF outputs generated by Xanthos-Lake. Monthly variables include lake surface area, storage volume, outlet discharge, evaporation rate, evaporation volume, lake–groundwater exchange, lake inflow, ice thickness, snow depth, snow-cover fraction, ice-cover fraction, and mixing-layer temperature. The files also contain lake-specific calibration and validation statistics, including normalized root-mean-square error, mean absolute error, Nash–Sutcliffe efficiency, Kling–Gupta efficiency, and percent bias. Stored calibrated and derived parameters include the weir discharge coefficient, fractional freeboard, groundwater exchange coefficient, reference water level, corresponding reference surface area and storage volume, weir-width adjustment factor, and the fraction of routed inflow entering the lake. Basin identifiers, lake category, simulation period, calibration and validation periods, and parameter-schema information are retained as NetCDF metadata.

Abeshu, Guta [Pacific Northwest National Laborator↗