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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

High Fidelity Digital Twins for BWRX-300 Critical Systems

This project developed and demonstrated digital-twin technology for advanced nuclear systems under the ARPA-E GEMINA program, with a focus on the BWRX-300 small modular reactor. The primary objective was to reduce operation and maintenance (O&M) costs through predictive health monitoring and model-based fault detection. The project combined MIT’s high-fidelity physics models and machine-learning and digital-twin algorithms, and GE Hitachi’s digital-twin algorithms and operational expertise to build physics-based digital twins capable of real-time system monitoring and maintenance scheduling.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Science-informed Machine Learning to Increase Recovery Efficiency in Unconventional Reservoirs

Production of hydrocarbons from fractured, unconventional reservoirs is inherently inefficient. But machine learning offers a pathway both to increasing recovery efficiency at a site and to improving forecasts of production, thereby improving the economics of operations in unconventional reservoirs. Los Alamos—in partnership with DOE, NETL, and WVU—has been developing a science-informed workflow and platform for optimizing pressure-drawdown at a site, which will allow an operator to make reservoir-management decisions that optimize recovery in consideration of future production. This work relies on a hybridization of physics-based prediction and machine learning, whereby accurate synthetic data (in combination with available site data) can enable the application of machine learning methods for rapid forecasting and optimization. The physics-based prediction is built upon experimental and theoretical work to determine transport characteristics in shale at various scales, with an emphasis on materials from MSEEL-I; this fundamental shale R&D was conducted in partnership with DOE, NETL, and several other national labs. This work has resulted from a coordinated leveraging of developments across several projects within DOE FE30, along with internal investments from Los Alamos via LDRD. The development has utilized data from the MSEEL–I site for calibration and demonstration; however, the workflow and platform are readily extendable to operations at other sites, plays, and basins. This machine-learning method can aid operators to improve both recovery efficiency and competitiveness; to this end, future work would quantify processes for other plays/basins and integrate production details with economics.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2022

Physics-informed CoKriging model of a redox flow battery

Vanadium redox flow batteries (VRFBs) offer the capability to store large amounts of energy cheaply and efficiently, however, there is a need for fast and accurate models of the charge–discharge curve of a VRFB to potentially improve the battery capacity and performance. Here, we develop a multifidelity model for predicting the charge–discharge curve of a VRFB. In the multifidelity model, we use the Physics-informed CoKriging (CoPhIK) machine learning method that is trained on experimental data and constrained by the so-called “zero-dimensional” physics-based model. Here we demonstrate that the model shows good agreement with experimental results and significant improvements over existing zero-dimensional models. We show that the proposed model is robust as it is not sensitive to the input parameters in the zero-dimensional model. We also show that only a small amount of high-fidelity experimental datasets are needed for accurate predictions for the range of considered input parameters, which include current density, flow rate, and initial concentrations.

25 ENERGY STORAGE↗
DOE OSTI2026

Subseasonal Forecasting and MJO Teleconnections in Machine Learning Weather Prediction Models

Abstract In recent years, machine‐learning (ML) models trained on reanalysis data have rivaled physics‐based forecast models in terms of performance skill for global weather forecasting. With increased rollout stability, the question of how these models perform for subseasonal to seasonal (S2S, week 3–8) forecasting has emerged. In this study we run a large set of subseasonal hindcasts over 2004–2023 to evaluate two ML weather forecast models at the S2S time scale, SFNO‐HENS (Nvidia, fully ML) and NeuralGCM (Google Research, hybrid). Corresponding hindcasts from the European Centre for Medium‐Range Weather Forecasts (ECMWF) are used as a baseline for comparison to a physics‐based model. Because our focus is on predicting moisture transport over the Western United States between October and March, we evaluate the models' prediction skill for the Madden‐Julian Oscillation (MJO) and its associated teleconnections in the North Pacific. We find that both ML models are competitive with the ECWMF model, with comparable skill in predicting the North Pacific large‐scale circulation and the MJO at week 3 and beyond. Even though overall the mid‐latitude subseasonal prediction skill remains low, the ML models exhibit interesting behavior such as a realistic propagation of the MJO across the Maritime Continent and realistic teleconnections. A SFNO‐HENS sensitivity experiment with altered initial conditions in the tropics demonstrates the stability of the model, and it illustrates the capability of ML models to represent important physical processes of the atmosphere at the S2S time scale. Plain Language Summary Predicting weather patterns and precipitation a few weeks in advance (subseasonal time scale) is of great interest for stakeholders such as water managers in the Southwest United States (US), where arid conditions prevail. Subseasonal forecasts from traditional weather forecast models exhibit low skill in the region, limiting their applicability. Here we examine whether the recent breakthrough in weather forecasting made with machine learning/artificial intelligence models can translate to improved subseasonal forecasts. Recently‐developed machine learning models exhibit comparable skill to a state‐of‐the‐art physics‐based model for predicting weather patterns in the North Pacific/North America region, and associated moisture transport. The same applies to their skill in predicting the tropical pattern, the Madden‐Julian Oscillation, and its important remote perturbations over the midlatitude East Pacific and Southwest US. Additionally, a perturbation experiment carried out with one of the machine learning models illustrates their ability to not only predict the evolution of atmospheric fields, but also to learn and represent physical processes such as tropics‐extratropics Rossby wave propagation. Key Points Two machine learning weather forecast models exhibit state‐of‐the‐art prediction skill at the subseasonal time scale in the Pacific sector The models equal ECWMF in terms of Madden‐Julian oscillation (MJO) prediction skill, and they accurately predict the MJO propagation and associated teleconnections The two machine‐learning models represent key physical processes for subseasonal prediction, despite being trained for weather forecasting

Peings, Yannick↗
DOE OSTI2020

A Review on Machine Learning for Neutrino Experiments

Neutrino experiments study the least understood of the Standard Model particles by observing their direct interactions with matter or searching for ultra-rare signals. The study of neutrinos typically requires overcoming large backgrounds, elusive signals, and small statistics. The introduction of state-of-the-art machine learning tools to solve analysis tasks has made major impacts to these challenges in neutrino experiments across the board. Machine learning algorithms have become an integral tool of neutrino physics, and their development is of great importance to the capabilities of next generation experiments. An understanding of the roadblocks, both human and computational, and the challenges that still exist in the application of these techniques is critical to their proper and beneficial utilization for physics applications. This review presents the current status of machine learning applications for neutrino physics in terms of the challenges and opportunities that are at the intersection between these two fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

CMDV (CM)4 Project - University of Washington contribution. Final report

The original goal of this project was to diagnose and improve CLUBB, the turbulence and cloud fraction parameterization used in DOE’s E3SM model. For this purpose, we planned to use large-eddy simulation (LES) and ARM observations from the NE Pacific Ocean and the SGP site, in coordination with ARM’s LASSO program. It was determined that for these cloud regimes, many of the turbulent ‘moment closures’ which underlie CLUBB’s mathematical formulation are inconsistent with LES, which is an appropriate benchmark for testing this. The research assistant found that these closures could be more accurately formulated using machine learning using the LES as a training dataset. However the resulting parameterization proved to quickly drift away from physical plausibility. A novel machine-learning based boundary layer parameterization called MARBLE based on matching the time evolution of a parameterized cloud-topped boundary layer to reanalysis was then developed and published.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Scaling Field-Theoretic Simulation for Multicomponent Mixtures with Neural Operators

Multicomponent polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures, molecular dynamics simulations are typically infeasible at the spatial scales required to study the stability of mesophase structure. Polymer field theories offer an attractive alternative, but analytical calculations are only tractable for mean-field theories and nearby perturbations, constraints that become especially problematic for fluctuation-induced effects such as coacervation. Here, we show that a recently developed technique for obtaining numerical solutions to partial differential equations based on operator learning, neural operators, lends itself to a highly scalable training strategy by parallelizing per-species operator maps. We illustrate the efficacy of our approach on six-component mixtures with randomly selected compositions and that it significantly outperforms the state-of-the-art pseudospectral integrators for field-theoretic simulations, especially as polymer lengths become long.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy

We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) experiments. The software addresses critical challenges in modern momentum spectroscopy by integrating advanced machine learning techniques with physics-informed analysis in an interactive web-based environment. SCULPT implements uniform manifold approximation and projection for non-linear dimensionality reduction to reveal correlations in high-dimensional data. We also discuss potential extensions to deep autoencoders for feature learning and genetic programming for automated discovery of physically meaningful observables. A novel adaptive confidence scoring system provides quantitative reliability assessments by evaluating user-selected clustering quality metrics with predefined weights that reflect each metric’s robustness. The platform features configurable molecular profiles for different experimental systems, interactive visualization with selection tools, and comprehensive data filtering capabilities. Utilizing a subset of SCULPT’s capabilities, we analyze photo-double-ionization data measured using the COLTRIMS method for three-body dissociation of the D 2 O molecule, revealing distinct fragmentation channels and their correlations with physics parameters. The software’s modular architecture and web-based implementation make it accessible to the broader atomic and molecular physics community, significantly reducing the time required for complex multi-dimensional analyses. This opens the door to finding and isolating rare events exhibiting non-linear correlations on the fly during experimental measurements, which can help steer exploration and improve the efficiency of experiments.

Artificial neural networks↗
DOE OSTI2021

A Review of Machine Learning Classification Using Quantum Annealing for Real-World Applications

Optimizing the training of a machine learning pipeline helps in reducing training costs and improving model performance. One such optimizing strategy is quantum annealing, which is an emerging computing paradigm that has shown potential in optimizing the training of a machine learning model. The implementation of a physical quantum annealer has been realized by D-wave systems and is available to the research community for experiments. Recent experimental results on a variety of machine learning applications using quantum annealing have shown interesting results where the performance of classical machine learning techniques is limited by limited training data and high dimensional features. This article explores the application of D-wave’s quantum annealer for optimizing machine learning pipelines for real-world classification problems. Finally, we review the application domains on which a physical quantum annealer has been used to train machine learning classifiers. We discuss and analyze the experiments performed on the D-Wave quantum annealer for applications such as image recognition, remote sensing imagery, computational biology, and particle physics. We discuss the possible advantages and the problems for which quantum annealing is likely to be advantageous over classical computation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗
DOE OSTI2021

Challenging Practices of Algebraic Battery Life Models through Statistical Validation and Model Identification via Machine-Learning

Various modeling techniques are used to predict the capacity fade of Li-ion batteries. Algebraic reduced-order models, which are inherently interpretable and computationally fast, are ideal for use in battery controllers, technoeconomic models, and multi-objective optimizations. For Li-ion batteries with graphite anodes, solid-electrolyte-interphase (SEI) growth on the graphite surface dominates fade. This fade is often modeled using physically informed equations, such as square-root of time for predicting solvent-diffusion limited SEI growth, and Arrhenius and Tafel-like equations predicting the temperature and state-of-charge rate dependencies. In some cases, completely empirical relationships are proposed. However, statistical validation is rarely conducted to evaluate model optimality, and only a handful of possible models are usually investigated. This article demonstrates a novel procedure for automatically identifying reduced-order degradation models from millions of algorithmically generated equations via bi-level optimization and symbolic regression. Identified models are statistically validated using cross-validation, sensitivity analysis, and uncertainty quantification via bootstrapping. On a LiFePO 4 /Graphite cell calendar aging data set, automatically identified models utilizing square-root, power law, stretched exponential, and sigmoidal functions result in greater accuracy and lower uncertainty than models identified by human experts, and demonstrate that previously known physical relationships can be empirically "rediscovered" using machine learning.

25 ENERGY STORAGE↗
DOE OSTI2023

Artificial Intelligence in Nuclear Physics

Artificial Intelligence (AI) and Machine Learning (ML) are rapidly developing fields providing data-driven algorithms to predict, classify, and make decisions based on data. Nuclear Physics Research is data-driven and AI/ML techniques have been implemented for experiment and accelerator control, in theoretical applications, and in data processing and analysis. These algorithms open possibilities for automation, thereby augmenting human capabilities. Additionally, Open Science is enabled by simultaneous analyses of multiple data sources, leading to scientific knowledge. This talk will summarize current applications of AI/ML in nuclear physics, as well as accelerator applications, and will cover upcoming initiatives and research in AI/ML.

Jeske, Torri↗
DOE OSTI2021

HAIMOS Ensemble Forecasts for Intra-day and Day- Ahead GHI, DNI and Ramps

The objective of this research is to develop a hybrid physics-based/data-driven forecast model to improve direct normal and global horizontal irradiance (DNI and GHI) prediction for horizons ranging from 1 to 72 hours. Project objectives also address key gaps in state-of-the-art solar forecasting: accurate probabilistic solar forecasts and the forecasting of large irradiance ramps (ramp onset and magnitude). The proposed model ensembles Numerical Weather Prediction (NWP) forecasts, determinist physics-based algorithms, and new-generation cloud cover products (high-resolution rapid refresh satellite images and Large Eddy Simulations). The result is the Hybrid Adaptive Input Model Objective Selection (HAIMOS) ensemble model. HAIMOS blends state of the art machine learning methodologies with physics-based models for cloud cover and cloud optical depth forecasts. The technical activities followed a two-pronged strategy. First, the preprocessing of data, the selection of inputs to the nonlinear approximators, the type of approximator and objective functions, and post-processing ensembling techniques included in HAIMOS were all optimized adaptively to find the best model for a specific goal (reduce DNI/GHI forecast error, improve the prediction of ramp onset, etc.). Second, a large effort was put in improving cloud identification and the forecast of cloud cover and cloud optical depth. To this end, new-generation cloud parametrization products were developed in this work. These include improved algorithms to assist in cloud identification, cloud classification and cloud parametrization from satellite images – three key factors in the accuracy of 1 to 6-hours irradiance forecasts and prediction of ramp onset. Furthermore, we also included cloud information extracted from high resolution rapid refresh satellite images (GOES-16) and Large Eddy Simulations (LES). LES was used to model the atmosphere in detail over locations of interest and produce cloud optical depth forecasts. Once these data streams were validated, they were used as input data to the HAIMOS forecast. The model was developed using data from several climatologically distinct locations with potential for high solar penetration. In the last year of the project, we conducted a validation campaign according to the guidelines stipulated by the Topic Area 1 project as described in the FOA. This effort brings, for the first time, proven machine-learning methodologies for generating state-of-the-art solar forecasts interweaved with detailed physics-based models for cloud detection, and cloud optical depth forecasts. HAIMOS will generate accurate irradiance probabilistic forecast to assist in reducing solar generation prediction error. Globally optimized solar forecast models are more likely to impact solar energy stakeholders. The goal of this project was to increase the state-of-the-art forecast skill from their present values of 10 to 35%. At the end of the project, we achieved between 30% and 50% forecast skill across a wide range of horizons for both GHI and DNI.

14 SOLAR ENERGY↗
DOE OSTI2024

Quantum Annealing for Real-World Machine Learning Applications

Optimizing the training of a machine learning pipeline is important for reducing training costs and improving model performance. One such optimizing strategy is quantum annealing, which is an emerging computing paradigm that has shown potential in optimizing the training of a machine learning model. The implementation of a physical quantum annealer has been realized by D-Wave systems and is available to the research community for experiments. Recent experimental results on a variety of machine learning applications have shown interesting results especially under the conditions where the performance of classical machine learning techniques are limited such as limited training data and high dimensional features. This chapter explores the application of D-Wave’s quantum annealer for optimizing machine learning pipelines for real-world classification problems. We review the application domains on which a physical quantum annealer has been used to train machine learning classifiers. We discuss and analyze the experiments performed on the D-Wave quantum annealer for applications such as image recognition, remote sensing imagery, security, computational biology, biomedical sciences, and physics. We discuss the possible advantages and the problems for which quantum annealing is likely to be advantageous over classical computation.

Kumar nath, Rajdeep↗
DOE OSTI2026

Multimodal Approaches for Leveraging Domain Knowledge with State-of-the-Art Machine Learning to Engineer Biocatalysts

This grant aimed to accelerate the development of specialized enzymes—biological catalysts essential for sustainable manufacturing and medicine—by integrating traditional laboratory evolution with cutting-edge artificial intelligence. To achieve this, we developed a suite of high-throughput sequencing tools and a centralized database to bridge the gap between a protein’s genetic "code" and its physical function. By training machine learning models on large datasets, we also demonstrated the ability to move beyond slow, trial-and-error testing to a "generative" approach, where AI can independently design new, versatile enzymes like tryptophan synthases. Ultimately, these findings demonstrate that combining laboratory data with computer-guided design enables the engineering of highly efficient biological tools with unprecedented speed and precision.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Inter-Domain Fusion for Enhanced Intrusion Detection in Power Systems: An Evidence Theoretic and Meta-Heuristic Approach

False alerts due to misconfigured or compromised intrusion detection systems (IDS) in industrial control system (ICS) networks can lead to severe economic and operational damage. However, research using deep learning to reduce false alerts often requires the physical and cyber sensor data to be trustworthy. Implicit trust is a major problem for artificial intelligence or machine learning (AI/ML) in cyber-physical system (CPS) security, because when these solutions are most urgently needed is also when they are most at risk (e.g., during an attack). To address this, the Inter-Domain Evidence theoretic Approach for Inference (IDEA-I) is proposed that reframes the detection problem as how to make good decisions given uncertainty. Specifically, an evidence theoretic approach leveraging Dempster–Shafer (DS) combination rules and their variants is proposed for reducing false alerts. A multi-hypothesis mass function model is designed that leverages probability scores obtained from supervised-learning classifiers. Using this model, a location-cum-domain-based fusion framework is proposed to evaluate the detector’s performance using disjunctive, conjunctive, and cautious conjunctive rules. The approach is demonstrated in a cyber-physical power system testbed, and the classifiers are trained with datasets from Man-In-The-Middle attack emulation in a large-scale synthetic electric grid. For evaluating the performance, we consider plausibility, belief, pignistic, and general Bayesian theorem-based metrics as decision functions. To improve the performance, a multi-objective-based genetic algorithm is proposed for feature selection considering the decision metrics as the fitness function. Finally, we present a software application to evaluate the DS fusion approaches with different parameters and architectures.

42 ENGINEERING↗