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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

US Department of Energy, Office of Science, High-Performance Computing Facility 2024 Operational Assessment Oak Ridge Leadership Computing Facility

The Oak Ridge Leadership Computing Facility (OLCF) was established to accelerate scientific discovery by providing world-leading computational performance and advanced data infrastructure to the US Department of Energy (DOE) computing community. As a DOE Office of Science user facility, the OLCF has managed the successful deployment and operation of a succession of leadership-class resources dedicated to open science. In addition to these resources, the OLCF staff continually strive to develop innovative processes and technologies, improve security, and empower users through effective allocation management and comprehensive user support and training. These efforts support the advancement of science by the OLCF users and benefit high-performance computing (HPC) facilities around the world.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Automated and High-Throughput Phase Separation Control for Supramolecular Polymer Blends Enabled by Machine Learning

Supramolecular polymer blends (SPBs) offer tunable morphologies that dictate their macroscopic properties, yet their rational design is limited by the absence of predictive structure−morphology models. Here, we introduce a data-driven highthroughput workflow that integrates modular polymer synthesis, robotic formulation, automated morphology characterization, and machine learning (ML) for accelerated SPB discovery. Using a plug-and-play synthetic strategy, 33 hydrogen-bonding endfunctional homopolymers were prepared and orthogonally combined to generate 260 SPBs in 1 day. A fully automated atomic force microscopy (AFM) pipeline enabled systematic imaging, producing 2340 morphology data sets with minimal human intervention. Domain spacings were extracted through complementary imageprocessing methods and used to train ML models. A support vector regression (SVR) model accurately predicted target phase-separation sizes (50, 100, and 150 nm), which were experimentally validated. This work demonstrates the power of coupling high-throughput experimentation with ML to accelerate morphology discovery and provides one of the first large-scale experimental data sets for supramolecular polymer systems.

ML-guided polymer design↗
DOE OSTI2026

Model-Agnostic Signal Discovery with Machine Learning: Bridging the Gap Between Theory and Practice

Searches for new phenomena in complex scientific data are predominantly model-dependent, optimized for specific hypotheses, and therefore limited in their coverage of the space of possible signals. Recently, new AI-based model-agnostic search strategies, many of which have been pioneered in high-energy physics, have been proposed which provide a complementary paradigm, prioritizing broad exploration over tailored analyses. These techniques offer an opportunity to enhance the overall discovery potential of modern experiments, especially in regimes where theoretical guidance is scarce. In this document, we review the conceptual framework behind the main classes of AI-based model-agnostic strategies. We discuss the potential pitfalls of these methods, and strategies for their validation and interpretation. We aim for this document to serve as a useful reference both for practitioners and for researchers interested in learning more about these model-agnostic search strategies.

Amram, Oz [Fermilab] (ORCID:0000000237653123)↗
DOE OSTI2026

The DESI Transients Survey: Legacy Classifications and Methodology

We present the first systematic spectroscopic observations of extragalactic transients from the Dark Energy Spectroscopic Instrument (DESI), as part of the DESI Transients Survey program. With 5,000 fibers and an ${\sim} 8$ deg$^2$ field of view, we exploit DESI as a machine for the discovery and classification of transients. We present transient classifications from archival DESI data in Data Releases 1 and 2, relying on a combination of a secondary target program and serendipitous observations. We also present observations from the first 6 months of the DESI spare fiber program dedicated to transients. The program is run in coordination with a dedicated DECam time-domain survey, serving as a pathfinder for what we will be able to achieve in conjunction with the Rubin Observatory Legacy Survey of Space and Time (LSST). We classify over 250 transients, of which the majority were previously unclassified. The sample comprises thermonuclear and core-collapse supernovae and tidal disruption events (TDEs), including a TDE observed before its discovery in imaging. We demonstrate DESI's ability to classify a population of faint transients down to $r\sim 22.5$ mag during main survey operations, with negligible impacts on DESI's main observations.

Hall, Xander J. [Carnegie Mellon U.] (ORCID:000000↗
DOE OSTI2026

Genesis Mission Data cards

As data-intensive research and artificial intelligence become central to DOE mission science, the need for machine-actionable dataset documentation has grown accordingly. However, many DOE-aligned communities, including the Office of Science, NNSA, and cross-laboratory collaborations, have developed independent metadata practices. This fragmentation creates friction for discovery, federation, and reuse across programs. To address these challenges, this talk introduces the Genesis Data Card: a shared metadata artifact developed in collaboration with a broad DOE community (Jefferson Lab and the National Lab of the Rockies, Oak Ridge, Sandia, Idaho, Berkeley, and Los Alamos). The Genesis Data Card aims to standardize dataset documentation across DOE-aligned initiatives while remaining extensible to discipline-specific needs. This talk will describe the data card template and the supporting code to validate completed data cards, using a companion LinkML schema. I'll walk through the design decisions behind the template, its alignment with existing standards, its treatment of sensitivity and governance metadata, and the phased roadmap toward lifecycle-integrated "xCards" that support autonomous discovery and reuse. The talk closes with current gaps, ongoing work, and how others can contribute datasets and feedback to the shared repository.

McSpadden, Helen [Thomas Jefferson National Accele↗
DOE OSTI2024

Testing meson portal dark sector solutions to the MiniBooNE anomaly at the Coherent CAPTAIN Mills experiment

A solution to the MiniBooNE excess invoking rare three-body decays of the charged pions and kaons to new states in the MeV mass scale was recently proposed as a dark-sector explanation. This class of solution illuminates the fact that, while the charged pions were focused in the target-mode run, their decay products were isotropically suppressed in the beam-dump-mode run in which no excess was observed. This suggests a new physics solution correlated to the mesonic sector. We investigate an extended set of phenomenological models that can explain the MiniBooNE excess as a dark sector solution, utilizing long-lived particles that might be produced in the three-body decays of the charged mesons and the two-body anomalous decays of the neutral mesons. Over a broad set of interactions with the long-lived particles, we show that these scenarios can be compatible with constraints from LSND, KARMEN, and MicroBooNE, and evaluate the sensitivity of the ongoing and future data taken by the Coherent CAPTAIN Mills experiment to a potential discovery in this parameter space. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for Heavy Neutral Leptons at the MINER$\nu$A detector

Heavy Neutral Leptons (HNL) are particles hypothesised to provide a mass generation mechanism for the active (observed) neutrino species, which are known to have nonzero mass from the definitive observation of neutrino oscillations. HNL are eigenstates of mass of the order $\mathcal{O}(0.1 − 1\,\,\mathrm{GeV}/c^{2})$, which mix into the active flavour eigenstates through the extended leptonic mixing matrix. Apart from neutrino mass, they could provide a natural dark matter candidate and a mechanism for matter-antimatter asymmetry in the early Universe, giving rise to today’s matter-dominated cosmos. Searches for HNL typically attempt to either confirm the existence of HNL through an excess in data that is most compatible with an HNL hypothesis, or by setting limits on the HNL parameter space $\left(M_{N4}, \left|U_{\alpha 4}\right|^{2}\right)$ in the case of statistically insignificant excess. Such searches are intensifying as part of a global research programme at both colliders and accelerator / atmospheric neutrino experiments. One such setting is the MINER$\nu$A experiment, located in the NuMI beamline at Fermilab. MINER$\nu$A has collected a large amount of data over seven years of operation to measure the cross-sections of neutrino-nucleus interactions necessary to drive systematic uncertainties down, in order for neutrino oscillation experiments to achieve sensitivity to CP violation in the neutrino sector. With the high-energy, high-intensity NuMI beam, and with good timing, position, and angular resolution leading to sensitivity to HNL decays, MINER$\nu$A is fertile ground for an HNL search, which is performed in this thesis. Specifically, a novel, experiment-agnostic and general simulation of HNL production and decay is presented and deployed; this simulation has been incorporated in the ubiquitous GENIE neutrino event generator for use with neutrino experiments in the future. The event selection and background characterisation is discussed in detail, including the primary background coming from charged-current coherent and diffractive pion production from neutrino-nucleus interactions, and constraints on the background using control regions from MINER$\nu$A data are derived. Finally, by means of a fake-data study given a background of $\mathcal{O}(500)$ events, the discovery potential and limit-setting capacity of MINER$\nu$A is demonstrated, and ways to improve this capacity are expounded upon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Metadata Standards for the NSE: Extended Field Standards

This standard presents a set of optional metadata fields for managed digital objects within the Nuclear Security Enterprise (NSE) and provides a deeper look at data representation in metadata by looking at the representation of 1) Records Management required metadata, and 2) common representations of technical/scientific data. Metadata standardization is a critical enabler for effectively sharing data, documents, and other digital objects between NSE sites, and for tracing the digital thread at the object level. Standardization is necessary for both schemas and vocabularies, meaning that both field standards and value standards must be specified. This document serves as a complementary field standard, recommending an optional set of fields that should be uniformly built for all managed digital objects within the NSE. This document specifically focuses on extending the shared discovery layer defined in the first white paper by introducing additional descriptive and data representation fields that improve cross-site search and interpretation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

RTN-095: The Vera C. Rubin Observatory Data Preview 1

We present Rubin Data Preview 1 (DP1), the first release of data from the NSF-DOE Vera C. Rubin Observatory, consisting of raw and calibrated single-epoch images, coadds, difference images, detection catalogs, and other derived data products. DP1 is based on 1792 science-grade optical/near-infrared exposures acquired over 48 distinct nights by the Rubin Commissioning Camera, LSSTComCam, on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile during the first on-sky commissioning campaign in late 2024. DP1 covers a total of ~15 sq. deg. over seven roughly equally-sized non-contiguous fields, each independently observed in six broad photometric bands, ugrizy, spanning a range of stellar densities and latitudes and overlapping with external reference datasets. The median image quality across all bands, measured by the FWHM of the point-spread function, is approximately 1.13 arcseconds, with the sharpest images reaching about 0.65 arcseconds. DP1 contains approximately 2.3 million distinct astrophysical objects, of which 1.6 million are extended in at least one band, and 431 solar system objects, of which 93 are new discoveries. DP1 is approximately 3.5 TB in size and available to Rubin data rights holders via the Rubin Science Platform, a cloud-based environment for the analysis of petascale astronomical data. While small compared to future LSST releases, its high quality and diversity of data support a broad range of early science investigations across all four LSST themes, providing a valuable opportunity to engage with Rubin data ahead of the start of full operations in late 2025.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Efficient mapping between void shapes and stress fields using Deep Convolutional Neural Networks with sparse data

Establishing fast and accurate structure-to-property relationships is an important component in the design and discovery of advanced materials. Physics-based simulation models like the finite element method (FEM) are often used to predict deformation, stress, and strain fields as a function of material microstructure in material and structural systems. Such models may be computationally expensive and time intensive if the underlying physics of the system is complex. This limits their application to solve inverse design problems and identify structures that maximize performance. In such scenarios, surrogate models are employed to make the forward mapping computationally efficient to evaluate. However, the high dimensionality of the input microstructure and the output field of interest often renders such surrogate models inefficient, especially when dealing with sparse data. Deep convolutional neural network (CNN) based surrogate models have shown great promise in handling such high-dimensional problems. In this paper, a single ellipsoidal void structure under a uniaxial tensile load represented by a linear elastic, high-dimensional and expensive-to-query, FEM model. We consider two deep CNN architectures, a modified convolutional autoencoder framework with a fully connected bottleneck and a UNet CNN, and compare their accuracy in predicting the von Mises stress field for any given input void shape in the FEM model. Additionally, a sensitivity analysis study is performed using the two approaches, where the variation in the prediction accuracy on unseen test data is studied through numerical experiments by varying the number of training samples from 20 to 100.

surrogate modeling; convolutional neural networks;↗
DOE OSTI2026

Visualization for Insight and Data Analysis in Energy Research

This talk explores how advanced visualization technologies are transforming analytical reasoning and knowledge discovery in energy research, drawing on recent work at the National Laboratory of the Rockies' Computational Science Center. Through a series of scientific case studies, we demonstrate how immersive and high-resolution visualization environments enable scientists and engineers to identify previously unseen patterns and features - insights that often remain hidden in traditional desktop-based analysis. By embedding richer information into interactive analytics tools, these approaches support the exploration of complex, multivariate parameter spaces, where interaction itself catalyzes understanding. Beyond capability, we emphasize the critical role of visualization design grounded in perception and cognition, showing how visual encodings directly influence analytical outcomes. Spanning applications from materials science to integrated energy systems, these visualization approaches accelerate innovation and improve decision-making by enabling deeper, more reliable insight into increasingly complex energy data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Maximizing machine learning interatomic potential transferability for the discovery of the novel stellated octadecagon Bi18-Pt24 cage structure

Achieving true transferability remains the central challenge for Machine Learning Interatomic Potentials (ML-IAPs) in modeling complex bimetallic nanoclusters across their vast potential energy surfaces. We systematically investigate data selection strategies to optimize the Chebyshev Interaction Model for Efficient Simulation (ChIMES) potential for the Bi-Pt nanoclusters by comparing three innovative sampling methods: Principal Component Analysis (PCA)/k-means (structural diversity), t-distributedStochasticNeighborEmbedding (t-SNE)/k-means (force-space diversity), and hierarchical clustering. Quantitatively, the PCA/k-means strategy proved most effective for global accuracy, yielding the lowest force errors and achieving energy root mean square errors (RMSE) values competitive with Density Functional Theory (DFT), demonstrating excellent accuracy (19.16meV/atom). Structural validation on 34 unique DFT-optimized isomers further confirmed the potential’s high fidelity, with the best model PCA/k-means reproducing structures with an average root mean square deviation (RMSD) of 0.10 Å. However, the t-SNE methods, by maximizing diversity in the force space, demonstrated superior extrapolative power, leading to the more precise prediction of a novel stellated octadecagon Bi18⁢Pt24 cage structure, demonstrating the potential for exploring previously unseen morphologies. Our results establish a clear methodology for strategic data sampling that successfully maximizes ML-IAP transferability, providing an accurate and computationally efficient tool that accelerates the theoretical discovery of complex bimetallic architectures.

Vangheluwe, Raphaël [Université Paris-Saclay, CNRS↗
DOE OSTI2025

Automation of Vulnerability and Patch Management: Information Extraction, Association, and Optimization

Vulnerability and patch management is an integral part of a robust cybersecurity program, yet it grows increasingly complex due to the sheer amount of data that must be analyzed. Particularly in Operational Technology (OT) environments, analysis must be done manually because of the lack of automated solutions. Additionally, there are many steps in this process, from the initial discovery of the vulnerability to the implementation of its remediation, and each step in the process requires different data in order to be performed effectively. In this work, we provide approaches and strategies to assist operators in industrial or OT environments throughout the vulnerability management cycle. Security advisories provide key information about mitigation strategies, or actions that can be taken when a patch is unavailable or cannot be installed. Details of these strategies are not shared in public vulnerability databases and must be found manually. We approach this problem by designing a solution to automatically identify that information within vendor security advisories and retrieve it for operator use. We start with an approach that requires domain-specific knowledge of certain frequently-seen reference websites. Next, an approach that can work on an arbitrary website but relies on certain keywords. Finally, an approach that uses Natural Language Processing (NLP) methods and does not require specific knowledge or keywords. Each of these approaches is more general than its predecessor; we demonstrate high accuracy for all approaches Advisories also often contain details of affected products in non-standard or natural language formats. While this information can be easily understood when read by an operator, the non-standard format acts as a barrier to effective automation. We provide an approach for the first step in this process: identifying vendors in security advisories and mapping them to a standard framework for representing digital assets and software products. We evaluate five established string similarity algorithms, plus one of our own design that combines string similarity and information theory, on the task of mapping vendors to their corresponding entries in the Common Platform Enumeration (CPE) repository. Our results show that our proposed metric outperforms all others. Due to the constraints on time, finances, and personnel for organizations, Large Language Models (LLMs) may seem like attractive opportunities for security operators to speed up information gathering; however, it is still not clear whether LLMs can handle vulnerability management tasks well. To answer this question, we perform an empirical study of LLMs’ ability to provide consistent, accurate information about vulnerabilities in order to guide organizations in their adoption of LLMs. We observe poor performance for all models tested, suggesting that these models are not well-suited to the consistent retrieval of accurate vulnerability information. Finally, once vulnerabilities have been identified and any additional information has been obtained, operators must decide which remediation actions to implement based on their available resources. This already-complex problem becomes even more so when we consider that a vulnerability may have multiple avenues for remediation. We formulate this scenario as two knapsack problems and provide solutions, which we then compare against several existing strategies for vulnerability prioritization seen in real operational environments.

McClanahan, Kylie↗
DOE OSTI2025

A Grassroots Network and Community Roadmap for Interconnected Autonomous Science Laboratories for Accelerated Discovery

Scientific discovery is being revolutionized by AI and autonomous systems, yet current autonomous laboratories remain isolated islands unable to collaborate across institutions. We present the Autonomous Interconnected Science Lab Ecosystem (AISLE), a grassroots network transforming fragmented capabilities into a unified system that shorten the path from ideation to innovation to impact and accelerates discovery from decades to months. AISLE addresses five critical dimensions: (1) cross-institutional equipment orchestration, (2) intelligent data management with FAIR compliance, (3) AI-agent driven orchestration grounded in scientific principles, (4) interoperable agent communication interfaces, and (5) AI/ML-integrated scientific education. By connecting autonomous agents across institutional boundaries, autonomous science can unlock research spaces inaccessible to traditional approaches while democratizing cutting-edge technologies. This paradigm shift toward collaborative autonomous science promises breakthroughs in sustainable energy, materials development, and public health.

Ferreira da Silva, Rafael [Oak Ridge National Labo↗
DOE OSTI2024

Accelerating the identification of novel secondary metabolites in bioenergy plant root exudates using MicroED

Small molecule metabolites drive inter- and intraspecies communication and dependencies in diverse biological systems, yet a large proportion of these important chemical compounds remain uncharacterized in plants and microbes. Approximately 90% of the metabolites in root exudate profiles are unknown compounds, despite the importance of root exudate composition in plant-microbe interactions. We need advanced analytical capabilities that will support rapid discovery and structural elucidation of metabolites from biological samples that may be limited in quantity and high in complexity. To fill this gap, this project aimed to develop an integrated workflow involving metabolite extraction, separation, and crystallization from plant root exudates followed by characterization using nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry, and microcrystal electron diffraction (MicroED). Using crude root exudates from sorghum, this project successfully developed higher throughput exudate fractionation strategies to obtain pure compounds for crystallization and identified crystals in multiple fractions that diffracted. Additional efforts to increase the throughput of high-quality crystal generation for MicroED, such as crystallization screening and crystallization chaperone exploration, will be needed to further advance root exudate metabolite identification. The overall optimized sample preparation process can then be integrated with the existing data collection and data analysis pipelines for MicroED at PNNL to facilitate more rapid natural product discovery.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Anomaly Detection Based on Machine Learning for the CMS Electromagnetic Calorimeter Online Data Quality Monitoring

Using a semi-supervised machine learning approach we present a real-time anomaly detection system based on an autoencoder used for online data quality monitoring of the CMS electromagnetic calorimeter operating at the CERN LHC. We introduce a novel method that maximizes the anomaly detection performance making use of the time-dependence of anomalies and the spatial variations in the detector response. The autoencoder-based system efficiently detects anomalies in real time and maintains a very low false discovery rate. We validate the performance of this novel system with anomalies from LHC collision data taken in 2018 and 2022. In addition, results are presented after deploying the autoencoder-based system in the CMS online Data Quality Monitoring workflow at the beginning of LHC Run 3 resulting in the system to detect issues that were missed by the existing system.

Harilal, Abhirami [Carnegie Mellon University, Pit↗
DOE OSTI2026

Developing a complete AI-accelerated workflow for superconductor discovery

The quest to identify new superconducting materials with enhanced properties is hindered by the prohibitive cost of computing electron-phonon spectral functions, severely limiting the materials space that can be explored. Here, we introduce a Bootstrapped Ensemble of Equivariant Graph Neural Networks (BEE-NET), a machine-learning model trained to predict the Eliashberg spectral function and superconducting critical temperature with a mean-absolute-error of 0.87 K relative to DFT-based Allen-Dynes calculations. Intriguingly, BEE-NET achieves a true-negative-rate of 99.4%, enabling highly efficient screening for the rare property of superconductivity. Integrated into a multi-stage, AI-accelerated discovery pipeline that incorporates elemental-substitution strategies and machine-learned interatomic potentials, our workflow reduced over 1.3 million candidate structures to 741 dynamically and thermodynamically stable compounds with DFT-confirmed T c > 5 K. We report the successful synthesis and experimental confirmation of superconductivity in two of these previously unreported compounds. This study establishes a data-driven framework that integrates machine learning, quantum calculations, and experiments to systematically accelerate superconductor discovery.

Gibson, Jason B. [Quantum Formatics, Cambridge, MA↗
DOE OSTI2026

Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis

Heterogeneous catalysis presents a distinct challenge for artificial intelligence (AI). Data sets are often small and inconsistently reported, catalyst representations are not standardized, and extracting fundamental knowledge requires integrating performance data, spectroscopic characterizations, and mechanistic models across multiple scales. Language offers a unifying representation across these modalities, making catalysis well suited for leveraging large language models (LLMs). By standardizing how catalytic data is represented, LLMs make dispersed experimental results more accessible to downstream statistical modeling. In this perspective, we focus our discussion around three opportunities where LLMs can significantly contribute to catalysis: (1) text to properties; (2) text to structure; and (3) text to mechanistic models. The discussion is followed by a perspective section on LLM-readiness of data, aligning LLM outputs with scientific correctness, and bridging lab-scale discovery to industrial deployment. Across each area, the most productive applications couple dispersed chemical knowledge with physics-grounded validation to produce verifiable hypotheses and actionable representations.

Catalysts↗