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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
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 OSTI2022

Artificial intelligence inferred microstructural properties from voltage–capacity curves

Abstract The quantification of microstructural properties to optimize battery design and performance, to maintain product quality, or to track the degradation of LIBs remains expensive and slow when performed through currently used characterization approaches. In this paper, a convolution neural network-based deep learning approach (CNN) is reported to infer electrode microstructural properties from the inexpensive, easy to measure cell voltage versus capacity data. The developed framework combines two CNN models to balance the bias and variance of the overall predictions. As an example application, the method was demonstrated against porous electrode theory-generated voltage versus capacity plots. For the graphite|LiMn $$_2$$ 2 O $$_4$$ 4 chemistry, each voltage curve was parameterized as a function of the cathode microstructure tortuosity and area density, delivering CNN predictions of Bruggeman’s exponent and shape factor with 0.97 $$R^2$$ R 2 score within 2 s each, enabling to distinguish between different types of particle morphologies, anisotropies, and particle alignments. The developed neural network model can readily accelerate the processing-properties-performance and degradation characteristics of the existing and emerging LIB chemistries.

25 ENERGY STORAGE↗
DOE OSTI2021

Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces

The performance of functional materials is dictated by chemical and structural properties of individual atomic sites. In catalysts, for instance, the thermodynamic stability of constituting atomic sites is a key descriptor from which more complex properties, such as molecular adsorption energies and reaction rates, can be derived. In this study, we present a widely applicable machine learning (ML) approach to instantaneously compute the stability of individual atomic sites in structurally and electronically complex nano-materials. Conventionally, we determine such site stabilities using computationally intensive first-principles calculations. With our approach, we predict the stability of atomic sites in sub-nanometer metal clusters of 3–55 atoms with mean absolute errors in the range of 0.11–0.14 eV. To extract physical insights from the ML model, we introduce a genetic algorithm (GA) for feature selection. This algorithm distills the key structural and chemical properties governing the stability of atomic sites in size-selected nanoparticles, allowing for physical interpretability of the models and revealing structure–property relationships. The results of the GA are generally model and materials specific. In the limit of large nanoparticles, the GA identifies features consistent with physics-based models for metal–metal interactions. By combining the ML model with the physics-based model, we predict atomic site stabilities in real time for structures ranging from sub-nanometer metal clusters (3–55 atom) to larger nanoparticles (147 to 309 atoms) to extended surfaces using a physically interpretable framework. Finally, we present a proof of principle showcasing how our approach can determine stable and active nanocatalysts across a generic materials space of structure and composition.

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

GIScience in the era of Artificial Intelligence: a research agenda towards Autonomous GIS

The advent of generative AI exemplified by large language models (LLMs) opens new ways to represent and compute geographic information and transcends the process of geographic knowledge production, driving geographic information systems (GIS) towards autonomous GIS. Leveraging LLMs as the decision core, autonomous GIS can independently generate and execute geoprocessing workflows to perform spatial analysis. In this vision paper, we further elaborate on the concept of autonomous GIS and present a conceptual framework that defines its five autonomous goals, five levels of autonomy, five core functions, and three operational scales. We demonstrate how autonomous GIS could perform geospatial data retrieval, spatial analysis, and map making with four proof-of-concept GIS agents. We conclude by identifying critical challenges and future research directions, including fine-tuning and self-growing decision-cores, autonomous modelling, and examining the societal and practical implications of autonomous GIS. By establishing the groundwork for a paradigm shift in GIScience, this paper envisions a future where GIS moves beyond traditional workflows to autonomously reason, derive, innovate, and advance geospatial solutions to pressing global challenges. Meanwhile, we emphasize that as we design and deploy increasingly intelligent geospatial systems, we carry a responsibility to ensure they are developed in socially responsible ways, serve the public good, and support the continued value of human geographic insight in an AI-augmented future.

Autonomous GI↗
DOE OSTI2022

Artificial Intelligence for imaging Cherenkov detectors at the EIC

Abstract Imaging Cherenkov detectors form the backbone of particle identification (PID) at the future Electron Ion Collider (EIC). Currently all the designs for the first EIC detector proposal use a dual Ring Imaging CHerenkov (dRICH) detector in the hadron endcap, a Detector for Internally Reflected Cherenkov (DIRC) light in the barrel, and a modular RICH (mRICH) in the electron endcap. These detectors involve optical processes with many photons that need to be tracked through complex surfaces at the simulation level, while for reconstruction they rely on pattern recognition of ring images. This proceeding summarizes ongoing efforts and possible applications of AI for imaging Cherenkov detectors at EIC. In particular we will provide the example of the dRICH for the AI-assisted design and of the DIRC for simulation and particle identification from complex patterns and discuss possible advantages of using AI.

Instruments & Instrumentation↗
DOE OSTI2023

The AXEAP2 program for K β X-ray emission spectra analysis using artificial intelligence

The processing and analysis of synchrotron data can be a complex task, requiring specialized expertise and knowledge. Our previous work addressed the challenge of X-ray emission spectrum (XES) data processing by developing a standalone application using unsupervised machine learning. However, the task of analyzing the processed spectra remains another challenge. Although the non-resonant K β XES of 3 d transition metals are known to provide electronic structure information such as oxidation and spin state, finding appropriate parameters to match experimental data is a time-consuming and labor-intensive process. Here, a new XES data analysis method based on the genetic algorithm is demonstrated, applying it to Mn, Co and Ni oxides. This approach is also implemented as a standalone application, Argonne X-ray Emission Analysis 2 ( AXEAP2 ), which finds a set of parameters that result in a high-quality fit of the experimental spectrum with minimal intervention. AXEAP2 is able to find a set of parameters that reproduce the experimental spectrum, and provide insights into the 3 d electron spin state, 3 d –3 p electron exchange force and K β emission core-hole lifetime.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Artificial Intelligence Designer of Materials and Processes for Advanced Power Generation

In this presentation, ‘deep-freeze’ graphs, ‘convoluted filtering’ networks, ‘mirror-image’ graphs, and adversarial ensemble methods are utilized to support inversion modeling for optimization of the complex compositions and complex processes in design of high-performing alloys, with their properties tailored to the energy application specifications.

Romanov, Vyacheslav↗
DOE OSTI2025

A Unifying Framework to Enable Artificial Intelligence in High-Performance Computing Workflows

Current trends point to a future where large-scale scientific applications are tightly coupled high-performance computing/artificial intelligence (HPC/AI) hybrids. Hence, we urgently need to invest in creating a seamless, scalable framework where HPC and AI/machine learning can efficiently work together and adapt to novel hardware and vendor libraries without starting from scratch every few years. Finally, the current ecosystem and sparsely connected community are not sufficient to tackle these challenges, and we require a breakthrough catalyst for science similar to what PyTorch enabled for AI.

high-performance computing↗
DOE OSTI2021

Artificial intelligence “sees” split electrons

Chemical bonds between atoms are stabilized by the exchange-correlation (xc) energy, a quantum-mechanical effect in which “social distancing” by electrons lowers their electrostatic repulsion energy. Kohn-Sham density functional theory (DFT) states that the electron density determines this xc energy, but the density functional must be approximated. Furthermore, this is usually done by satisfying exact constraints of the exact functional (making the approximation predictive), by fitting to data (making it interpolative), or both. Two exact constraints—the ensemble-based piecewise linear variation of the total energy with respect to fractional electron number and fractional electron z-component of spin —require hard-to-control nonlocality. On page 1385 of this issue, Kirkpatrick et al. have taken a big step toward more accurate predictions for chemistry through the machine learning of molecular data plus the fractional charge and spin constraints, expressed as data that a machine can learn.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Training dataset and results for geothermal exploration artificial intelligence, applied to Brady Hot Springs and Desert Peak

The submission includes the labeled datasets, as ESRI Grid files (.gri, .grd) used for training and classification results for our machine leaning model: - brady_som_output.gri, brady_som_output.grd, brady_som_output.* - desert_som_output.gri, desert_som_output.grd, desert_som_output.* The data corresponds to two sites: Brady Hot Springs and Desert Peak, both located near Fallon, NV. Input layers include: - Geothermal: Labeled data (0: Non-geothermal; 1: Geothermal) - Minerals: Hydrothermal mineral alterations, as a result of spectral analysis using Chalcedony, Kaolinite, Gypsum, Hematite and Epsomite - Temperature: Land surface temperature (% of times a pixel was classified as "Hot" by K-Means) - Faults: Fault density with a 300mradius - Subsidence: PSInSAR results showing subsidence displacement of more than 5mm - Uplift: PSInSAR results showing subsidence displacement of more than 5mm Also, the results of the classification using Brady and Desert Peak to build 2 Convolutional Neural Networks. These were applied to the training site as well as the other site, the results are in GeoTiff format. - brady_classification: Results of classification of the Brady-trained model - desert_classification: Results of classification of the Desert Peak-trained model - b2d_classification: Results of classification of Desert Peak using the Brady-trained model - d2b_classification: Results of classification of Brady using the Desert Peak-trained model

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Artificial Intelligence for Dynamic Phase Transitions in Materials [PowerPoint]

The presentation covers the following areas: emergent phenomena and non-equilibrium transitions in granular materials; materials science applications, including defects, interfaces and emergent phenomena; modeling with molecular dynamics simulations; principal component analysis (PCA); previous works; PCA applied to nonequilibrium transitions; PCA for varied quenched disorder; PCA incorporating particle velocity; and ending with a summary and impacts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Report on Progress of correlation of in-situ and ex-situ data and the use of artificial intelligence to predict defects

The Transformational Challenge Reactor (TCR) program is leveraging additive manufacturing (AM) technologies to fabricate nuclear components which will be assembled into a fully functional microreactor core. Compared with traditional manufacturing technologies, AM technologies allow (1) real-time observation of the manufacturing process at a much higher resolution using in-situ monitoring technologies to capture the sensor signatures that scientifically describe each event occurring over time and space and (2) validation of the manufacturing process quality using domain-informed data analytics techniques as a potential qualification and certification methodology for the final component. This report provides an update on the program work on in-situ and ex-situ data correlation and associated data analytics results. Examples are provided to illustrate progress with respect to laser powder bed fusion (L-PBF), binder jetting, computed tomography (CT) reconstruction, and mechanical testing. Elements of the Digital Thread and data management infrastructure are discussed in the main document, and an extensive supplemental appendix is provided detailing the Digital Platform, as well as its implementation and subcomponents. In conclusion, the path forward for the next fiscal year is also discussed.

42 ENGINEERING↗