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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 OSTI2023

Automated Extraction of Energy Systems Information from Remotely Sensed Data: A Review and Analysis

We report high quality energy systems information is a crucial input to energy systems research, modeling, and decision-making. Unfortunately, actionable information about energy systems is often of limited availability, incomplete, or only accessible for a substantial fee or through a non-disclosure agreement. Recently, remotely sensed data (e.g., satellite imagery, aerial photography) have emerged as a potentially rich source of energy systems information. However, the use of these data is frequently challenged by its sheer volume and complexity, precluding manual analysis. Recent breakthroughs in machine learning have enabled automated and rapid extraction of useful information from remotely sensed data, facilitating large-scale acquisition of critical energy system variables. Here we present a systematic review of the literature on this emerging topic, providing an in-depth survey and review of papers published within the past two decades. We first taxonomize the existing literature into ten major areas, spanning the energy value chain. Within each research area, we distill and critically discuss major features that are relevant to energy researchers, including, for example, key challenges regarding the accessibility and reliability of the methods. We then synthesize our findings to identify limitations and trends in the literature as a whole, and discuss opportunities for innovation. These include the opportunity to extend the methods beyond electricity to broader energy systems and wider geographic areas; and the ability to expand the use of these methods in research and decision making as satellite data become cheaper and easier to access. We also find that there are persistent challenges: limited standardization and rigor of performance assessments; limited sharing of code, which would improve replicability; and a limited consideration of the ethics and privacy of data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Search for heavy scalar resonances decaying to Lorentz-boosted Higgs and Higgs-like bosons in the $\mathrm{b}\overline{\mathrm{b}}4\mathrm{q}$ final state at $\sqrt{s}=13$ TeV

A search is performed for a heavy scalar resonance X decaying to a Higgs boson (H) and a Higgs-like scalar boson (Y) in the two bottom quark (H → $b\bar{b}$) and four quark (Y → VV → 4q) final state, where V denotes a W or Z boson. Masses of the X between 900 and 4000 GeV and the Y between 60 and 2800 GeV are considered. The search is performed in data collected by the CMS experiment at the CERN LHC from proton-proton collisions at 13 TeV center-of-mass energy, with a data set corresponding to a total integrated luminosity of 138 fb −1 . It targets the Lorentz-boosted regime, in which the products of the H → $b\bar{b}$ decay can be reconstructed as a single large-area jet, and those from the Y → VV → 4q decay as either one Y → 4q or two jets V → H → $q\bar{q}$. Jet identification and mass reconstruction exploit machine-learning tools, including a novel attention-based “particle transformer” for Y → 4q identification. No significant excess is observed in the data above the standard model background expectation. Upper limits on the product of production cross section and branching fraction as low as 0.2 fb are derived at 95% confidence level for various mass hypotheses. This is the first search at the LHC for scalar resonances in the all-hadronic H → $b\bar{b}$VV decay channel.

Beyond Standard Model↗
DOE OSTI2022

Machine learning-based ethylene concentration estimation, real-time optimization and feedback control of an experimental electrochemical reactor

With the increase in electricity supply from clean energy sources, electrochemical reduction of carbon dioxide (CO 2 ) has received increasing attention as an alternative source of carbon-based fuels. As CO 2 reduction is becoming a stronger alternative for the clean production of chemicals, the need to model, optimize and control the electrochemical reduction of the CO 2 process becomes inevitable. However, on one hand, a first-principles model to represent the electrochemical CO 2 reduction has not been fully developed yet because of the complexity of its reaction mechanism, which makes it challenging to define a precise state-space model for the control system. On the other hand, the unavailability of efficient concentration measurement sensors continues to challenge our ability to develop feedback control systems. Gas chromatography (GC) is the most common equipment for monitoring the gas product composition, but it requires a period of time to analyze the sample, which means that GC can provide only delayed measurements during the operation. Moreover, the electrochemical CO 2 reduction process is catalyzed by a fast-deactivating copper catalyst and undergoes a selectivity shift from the product-of-interest at the later stages of experiments, which can pose a challenge for conventional control methods. To this end, machine learning (ML) techniques provide a potential approach to overcome those difficulties due to their demonstrated ability to capture the dynamic behavior of a chemical process from data. Motivated by the above considerations, we propose a machine learning-based modeling methodology that integrates support vector regression and first-principles modeling to capture the dynamic behavior of an experimental electrochemical reactor; this model, together with limited gas chromatography measurements, is employed to predict the evolution of gas-phase ethylene concentration. The model prediction is directly used in a proportional-integral (PI) controller that manipulates the applied potential to regulate the gas-phase ethylene concentration at energy-optimal set-point values computed by a real-time process optimizer (RTO). Specifically, the RTO calculates the operation set-point by solving an optimization problem to maximize the economic benefit of the reactor. Finally, suitable compensation methods are introduced to further account for the experimental uncertainties and handle catalyst deactivation. The proposed modeling, optimization, and control approaches are the first demonstration of active control for a CO 2 electrolyzer and contribute to the automation and scale-up efforts for electrified manufacturing of fuels and chemicals starting from CO 2 .

42 ENGINEERING↗
DOE OSTI2025

Fast-RF-Shimming: Accelerate RF shimming in 7T MRI using deep learning

Ultrahigh field (UHF) Magnetic Resonance Imaging (MRI) offers an elevated signal-to-noise ratio (SNR), enabling exceptionally high spatial resolution that benefits both clinical diagnostics and advanced research. However, the jump to higher fields introduces complications, particularly transmit radiofrequency (RF) field ($B^{+}_{1}$) inhomogeneities, manifesting as uneven flip angles and image intensity irregularities. These artifacts can degrade image quality and impede broader clinical adoption. Traditional RF shimming methods, such as Magnitude Least Squares (MLS) optimization, effectively mitigate $B^{+}_{1}$ inhomogeneity, but remain time-consuming. Recent machine learning approaches, including RF Shim Prediction by Iteratively Projected Ridge Regression and other deep learning architectures, suggest alternative pathways. Although these approaches show promise, challenges such as extensive training periods, limited network complexity, and practical data requirements persist. In this paper, we introduce a holistic learning-based framework called Fast-RF-Shimming, which achieves a 5000 ​× ​speed-up compared to the traditional MLS method. In the initial phase, we employ random-initialized Adaptive Moment Estimation (Adam) to derive the desired reference shimming weights from multi-channel $B^{+}_{1}$ fields. Next, we train a Residual Network (ResNet) to map $B^{+}_{1}$ fields directly to the ultimate RF shimming outputs, incorporating the confidence parameter into its loss function. Finally, we design Non-uniformity Field Detector (NFD), an optional post-processing step, to ensure the extreme non-uniform outcomes are identified. Comparative evaluations with standard MLS optimization underscore notable gains in both processing speed and predictive accuracy, which indicates that our technique shows a promising solution for addressing persistent inhomogeneity challenges.

Deep learning↗
DOE OSTI2022

Accelerating Solvent Selection for Type II Porous Liquids

Type II porous liquids, comprising intrinsically porous molecules dissolved in a liquid solvent, potentially combine the adsorption properties of porous adsorbents with the handling advantages of liquids. Previously, discovery of appropriate solvents to make porous liquids had been limited to direct experimental tests. We demonstrate an efficient screening approach for this task that uses COSMO-RS calculations, predictions of solvent pK a values from a machine-learning model, and several other features and apply this approach to select solvents from a library of more than 11,000 compounds. Additionally, this method is shown to give qualitative agreement with experimental observations for two molecular cages, CC13 and TG-TFB-CHEDA, identifying solvents with higher solubility for these molecules than had previously been known. Ultimately, the algorithm streamlines the downselection of suitable solvents for porous organic cages to enable more rapid discovery of Type II porous liquids.

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

Hydrology in the Age of Artificial Intelligence: From Fragmentation to Coherent Terrestrial Hydrosphere Science

The rapid rise of machine learning (ML) in hydrology has prompted debate about the discipline's scientific relevance. While ML often outperforms traditional models in streamflow prediction, we argue that this reflects a deeper limitation: persistent fragmentation of hydrological science itself. Narrow focus on isolated components has hindered the development of coherent, scale‐relevant understanding of the integrated terrestrial hydrosphere. This is illustrated, for example, by widely divergent estimates of groundwater–streamflow interactions and of water balance‐implied ongoing storage changes. We argue that hydrology's future lies not in choosing between ML and physics, but in integrating data‐driven and process‐based approaches to advance consistent, realistic, and societally relevant understanding of the terrestrial hydrosphere and its multifaceted roles in the Earth System.

Painter, Scott L. [Oak Ridge National Laboratory (↗
DOE OSTI2019

Perspective on machine learning for advancing fluid mechanics

In this paper, a perspective is presented on how machine learning (ML), with its burgeoning popularity and the increasing availability of portable implementations, might advance fluid mechanics. As with any numerical or experimental method, ML methods have strengths and limitations, which are acknowledged. Their potential impact is high so long as outcomes are held to the long-standing critical standards that should guide studies of flow physics.

42 ENGINEERING↗
DOE OSTI2024

Stochastic minibatch approach to the ptychographic iterative engine

The ptychographic iterative engine (PIE) is a widely used algorithm that enables phase retrieval at nanometer-scale resolution over a wide range of imaging experiment configurations. By analyzing diffraction intensities from multiple scanning locations where a probing wavefield interacts with a sample, the algorithm solves a difficult optimization problem with constraints derived from the experimental geometry as well as sample properties. The effectiveness at which this optimization problem is solved is highly dependent on the ordering in which we use the measured diffraction intensities in the algorithm, and random ordering is widely used due to the limited ability to escape from stagnation in poor-quality local solutions. In this study, we introduce an extension to the PIE algorithm that uses ideas popularized in recent machine learning training methods, in this case minibatch stochastic gradient descent. Our results demonstrate that these new techniques significantly improve the convergence properties of the PIE numerical optimization problem.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Developing Data-Driven Synthetic Infrastructure Models for Resilience Analysis

Research on infrastructure resilience has produced promising methods to simulate and optimize complex networks to improve performance. However, restrictions on sharing infrastructure models and the steep cost of developing and maintaining infrastructure models presents a roadblock to adoption. To overcome this limitation, this research focuses on methods to create data-driven infrastructure models that will help improve infrastructure resilience and security. The analysis couples incomplete utility data, geospatial data, machine learning, and synthetic network generation methods to rapidly develop and update infrastructure models. The methods are validated using realistic utility models and site-specific data, with a focus on Puerto Rico due to its unique infrastructure challenges and available data. This research highlights promising opportunities for the use of synthetic network generation and machine learning to create infrastructure models when very little data is available. Results demonstrate that hybrid methods, which combine sparse utility data with synthetic models, can enhance model accuracy, and machine learning can predict model attributes using training data from other models. However, the complexity of infrastructure systems means that even minor changes in network connectivity can significantly impact simulation results. Resilience analysis using synthetic infrastructure models shows that while some system behaviors are preserved, the magnitude of disruptions may not be accurately represented, indicating the need for more research and validation before using synthetic models for critical infrastructure investment decisions. The framework outlined in this report represents a significant advance to infrastructure model development and could be applied to additional domains and sites. Future research will continue to streamline and validate methods to help reduce roadblocks to resilience analysis.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Density functional theory of water with the machine-learned DM21 functional

The delicate interplay between functional-driven and density-driven errors in density functional theory (DFT) has hindered traditional density functional approximations (DFAs) from providing an accurate description of water for over 30 years. Recently, the deep-learned DeepMind 21 (DM21) functional has been shown to overcome the limitations of traditional DFAs as it is free of delocalization error. To determine if DM21 can enable a molecular-level description of the physical properties of aqueous systems within Kohn–Sham DFT, we assess the accuracy of the DM21 functional for neutral, protonated, and deprotonated water clusters. Furthermore, we find that the ability of DM21 to accurately predict the energetics of aqueous clusters varies significantly with cluster size. Additionally, we introduce the many-body MB-DM21 potential derived from DM21 data within the many-body expansion of the energy and use it in simulations of liquid water as a function of temperature at ambient pressure. We find that size-dependent functional-driven errors identified in the analysis of the energetics of small clusters calculated with the DM21 functional result in the MB-DM21 potential systematically overestimating the hydrogen-bond strength and, consequently, predicting a more ice-like local structure of water at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Pre-trained network-based transfer learning: A small-sample machine learning approach to nuclear power plant classification problem

Some research topics belonging to classification problems in the nuclear industry, such as fault diagnosis and accident identification, can be solved by feature extraction and subsequent application of statistical machine learning classifiers. Recently, deep neural network-based methods with automatic feature extraction and high accuracy have gained wide attention. They usually require large-scale training data, however, plant fault or accident data are scarce or difficult to obtain. Here this paper proposes a convolutional network (CNN)-based transfer learning method to solve this problem. The network's shallow layer is derived from a pre-trained CNN based on the ImageNet database to automatically extract features, and the deep layer is customized to match the classification problem. Data in non-image formats are converted to image formats and subsequently used to train the network. Case studies of rotating machines fault diagnosis show that the proposed method requires only limited training data to achieve high accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Explainable multi-fidelity Bayesian neural network for distribution system state estimation

Distribution System State Estimation (DSSE) is frequently constrained by limited real-time measurements, the uncertainties introduced by distributed energy resources, and the presence of bad data. To address them, this paper proposes an enhanced Multi-Fidelity Bayesian Neural Network (MFBNN) DSSE approach. A low-fidelity layer based on a Deep Neural Network (DNN) is first pre-trained on pseudo-measurement data to learn fundamental state features. Subsequently, a high-fidelity Bayesian Neural Network (BNN) layer leverages limited but high-quality real-time measurements to refine these features, thereby achieving accurate DSSE. Additionally, the deep SHapley Additive exPlanation (SHAP) is developed to quantify the influence of measurement data on DSSE through dual perspectives of global feature importance and local nodal contributions, establishing a hierarchical explainability framework for machine learning-based DSSE. Comparative studies conducted on the IEEE 13-bus system and a real-world 2135-node system from Dominion Energy demonstrate that the proposed method excels in estimation accuracy, even under situations of high noise levels, bad data, and missing data. Further comparisons with Weighted Least Squares (WLS) and other machine learning-based DSSE approaches verify that the proposed framework offers higher accuracy, improved interpretability, and enhanced robustness.

Bad data↗
DOE OSTI2020

Machine learning enabled discovery of application dependent design principles for two-dimensional materials

Abstract The unique electronic and mechanical properties of two-dimensional (2D) materials make them promising next-generation candidates for a variety of applications. Large-scale searches for high-performing 2D materials are limited to calculating descriptors with computationally demanding first-principles density functional theory. In this work, we alleviate this issue by extending and generalizing crystal graph convolutional neural networks to systems with planar periodicity and train an ensemble of models to predict thermodynamic, mechanical and electronic properties. We carry out a screening of nearly 45,000 structures for two separate applications: mechanical strength and photovoltaics. By collecting statistics of the screened candidates, we investigate structural and compositional design principles that impact the properties of the structures surveyed. Our approach recovers some well-accepted design rules: hybrid organic-inorganic perovskites with lead and tin tend to be good candidates for solar cell applications and titanium based MXenes usually have high stiffness coefficients. Interestingly, other members of the group 4 elements also contribute to increasing the mechanical strength of MXenes. For all-inorganic perovskites, we discover some compositions that have not been deeply studied in the field of photovoltaics and thus open up paths for further investigation. We open-source the code-base to spur further development in this space.

Venturi, Victor (ORCID:0000000156727549)↗
NASA NTRSDate not supplied

GeoAI Advances in Specific Landform Mapping

Landform mapping (also referred to as geomorphology or geomorphometry) can be divided into two domains: general and specific (Evans 2012). Whereas general landform mapping categorizes all elements of the study area into landform classes, such as ridges, valleys, peaks, and depressions, the mapping of specific landforms requires the delineation (even if fuzzy) of individual landforms. The former is mainly driven by physical properties such as elevation, slope, and curvature. The latter, however, must consider the cognitive (human) reasoning that discriminates individual landforms in addition to these physical properties (Arundel and Sinha 2018). Both mapping forms are important. General geomorphometry is needed to understand geological and ecological processes and as boundary layer input to climate and environmental models. Specific geomorphometry supports such activities as disaster management and recovery, emergency response, transportation, and navigation. In the United States, individual landforms of interest are named in the U.S. Geological Survey (USGS) Geographic Names Information System, a point dataset captured specifically to digitize geographic names from the USGS Historical Topographic Map Collection (HTMC). Named landform extent is represented only by the name placement in the HTMC. Recent work has investigated CNN-based deep learning methods to capture these extents in machine-readable form. These studies first relied on physical properties (Arundel et al. 2020) and then included the HTMC as a band in RGB images in limited testing (Arundel et al. 2023). Results from the HTMC dataset surpassed those using just physical properties and using the HTMC alone performed best due to the hillshading and elevation (contour) data incorporated into the topographic maps. However, results fell short of an operational capacity to map all named landforms in the United States. Thus, our current work expands upon past research by focusing on the HTMC and physical information as inputs and the named landform label extents. Specifically, we propose to leverage pre-trained foundation models for segmentation and optical character recognition (OCR) models to jointly map landforms in the United States. Our approach aims to bridge the disparities among the independent information sources to facilitate informed decision-making. The modeling pipeline performs (1) segmentation using the physical information and (2) information extraction using OCR, in parallel. Then a computer vision approach merges the two branches into a labeled segmentation.

machine learning↗
DOE OSTI2021

Ensemble learning-iterative training machine learning for uncertainty quantification and automated experiment in atom-resolved microscopy

Deep learning has emerged as a technique of choice for rapid feature extraction across imaging disciplines, allowing rapid conversion of the data streams to spatial or spatiotemporal arrays of features of interest. However, applications of deep learning in experimental domains are often limited by the out-of-distribution drift between the experiments, where the network trained for one set of imaging conditions becomes sub-optimal for different ones. This limitation is particularly stringent in the quest to have an automated experiment setting, where retraining or transfer learning becomes impractical due to the need for human intervention and associated latencies. Here we explore the reproducibility of deep learning for feature extraction in atom-resolved electron microscopy and introduce workflows based on ensemble learning and iterative training to greatly improve feature detection. This approach allows incorporating uncertainty quantification into the deep learning analysis and also enables rapid automated experimental workflows where retraining of the network to compensate for out-of-distribution drift due to subtle change in imaging conditions is substituted for human operator or programmatic selection of networks from the ensemble. This methodology can be further applied to machine learning workflows in other imaging areas including optical and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A chemistry-informed hybrid machine learning approach to predict metal adsorption onto mineral surfaces

Historically, surface complexation model (SCM) constants and distribution coefficients (K d ) have been employed to quantify mineral-based retardation effects controlling the fate of metals in subsurface geologic systems. Our recent SCM development workflow, based on the Lawrence Livermore National Laboratory Surface Complexation/Ion Exchange (L-SCIE) database, illustrated a community FAIR data approach to SCM development by predicting uranium(VI)-quartz adsorption for a large number of literature-mined data. Here, we present an alternative hybrid machine learning (ML) approach that shows promise in achieving equivalent high-quality predictions compared to traditional surface complexation models. At its core, the hybrid random forest (RF) ML approach is motivated by the proliferation of incongruent SCMs in the literature that limit their applicability in reactive transport models. Our hybrid ML approach implements PHREEQC-based aqueous speciation calculations; values from these simulations are automatically used as input features for a random forest (RF) algorithm to quantify adsorption and avoid SCM modeling constraints entirely. Named the LLNL Speciation Updated Random Forest (L-SURF) model, this hybrid approach is shown to have applicability to U(VI) sorption cases driven by both ion-exchange and surface complexation, as is shown for quartz and montmorillonite cases. The approach can be applied to reactive transport modeling and may provide an alternative to the costly development of self-consistent SCM reaction databases.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

A machine learning approach to fracture mechanics problems

Analytical and empirical solutions to engineering problems are usually preferred because of their convenience in applications. However, they are not always accessible in complex problems. A new class of solutions, based on machine learning (ML) models such as regression trees and neural networks (NNs), are proposed and their feasibility and value are demonstrated through the analysis of fracture toughness measurements. It is found that both solutions based on regression trees and NNs can provide accurate results for the specific problem, but NN-based solutions outperform regression-tree-based solutions in terms of their simplicity. Here this example demonstrates that ML solutions are a major improvement over analytical and empirical solutions in terms of both reliable functionality and rapid deployment. When analytical solutions are not available, the use of ML solutions can overcome the limitations of empirical solutions and substantially change the way that engineering problems are solved.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Differentiable Preisach Modeling for Characterization and Optimization of Particle Accelerator Systems with Hysteresis

Future improvements in particle accelerator performance are predicated on increasingly accurate online modeling of accelerators. Hysteresis effects in magnetic, mechanical, and material components of accelerators are often neglected in online accelerator models used to inform control algorithms, even though reproducibility errors from systems exhibiting hysteresis are not negligible in high precision accelerators. Here, we combine the classical Preisach model of hysteresis with machine learning techniques to efficiently create nonparametric, high-fidelity models of arbitrary systems exhibiting hysteresis. We experimentally demonstrate how these methods can be used in situ, where a hysteresis model of an accelerator magnet is combined with a Bayesian statistical model of the beam response, allowing characterization of magnetic hysteresis solely from beam-based measurements. Finally, we explore how using these joint hysteresis-Bayesian statistical models allows us to overcome optimization performance limitations that arise when hysteresis effects are ignored.

43 PARTICLE ACCELERATORS↗