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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Opportunities in AI/ML for the Rubin LSST Dark Energy Science Collaboration

The Vera C. Rubin Observatory's Legacy Survey of Space and Time (LSST) will produce unprecedented volumes of heterogeneous astronomical data (images, catalogs, and alerts) that challenge traditional analysis pipelines. The LSST Dark Energy Science Collaboration (DESC) aims to derive robust constraints on dark energy and dark matter from these data, requiring methods that are statistically powerful, scalable, and operationally reliable. Artificial intelligence and machine learning (AI/ML) are already embedded across DESC science workflows, from photometric redshifts and transient classification to weak lensing inference and cosmological simulations. Yet their utility for precision cosmology hinges on trustworthy uncertainty quantification, robustness to covariate shift and model misspecification, and reproducible integration within scientific pipelines. This white paper surveys the current landscape of AI/ML across DESC's primary cosmological probes and cross-cutting analyses, revealing that the same core methodologies and fundamental challenges recur across disparate science cases. Since progress on these cross-cutting challenges would benefit multiple probes simultaneously, we identify key methodological research priorities, including Bayesian inference at scale, physics-informed methods, validation frameworks, and active learning for discovery. With an eye on emerging techniques, we also explore the potential of the latest foundation model methodologies and LLM-driven agentic AI systems to reshape DESC workflows, provided their deployment is coupled with rigorous evaluation and governance. Finally, we discuss critical software, computing, data infrastructure, and human capital requirements for the successful deployment of these new methodologies, and consider associated risks and opportunities for broader coordination with external actors.

Aubourg, Eric [APC, Paris] (ORCID:000000025592023X↗
DOE OSTI2025

Discovery, characterization, and application of chromosomal integration sites in the hyperthermophilic archaeon Sulfolobus islandicus

Sulfolobus islandicus , an emerging archaeal model organism, offers unique advantages for metabolic engineering and synthetic biology applications owing to its ability to thrive in extreme environments. Although several genetic tools have been established for this organism, the lack of well-characterized chromosomal integration sites has limited its potential as a cellular factory. Here, in this work, we systematically identified and characterized 13 artificial CRISPR RNAs targeting eight integration sites in S. islandicus using the CRISPR-COPIES pipeline and a multi-omics-informed computational workflow. We leveraged the endogenous CRISPR-Cas system to integrate the reporter gene lacS and validated heterologous expression through a β-galactosidase assay, revealing significant positional effects. As a proof of concept, we utilized these sites to genetically manipulate lipid ether composition by overexpressing glycerol dibiphytanyl glycerol tetraether (GDGT) ring synthase B (GrsB). This study expands the genetic toolbox for S. islandicus and advances its potential as a robust platform for archaeal synthetic biology and industrial biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Data for "Discovery, Characterization, and Application of Chromosomal Integration Sites in the Hyperthermophilic Archaeon Sulfolobus islandicus"

Sulfolobus islandicus , an emerging archaeal model organism, offers unique advantages for metabolic engineering and synthetic biology applications owing to its ability to thrive in extreme environments. Although several genetic tools have been established for this organism, the lack of well-characterized chromosomal integration sites has limited its potential as a cellular factory. Here, we systematically identified and characterized 13 artificial CRISPR RNAs targeting eight integration sites in S. islandicus using the CRISPR-COPIES pipeline and a multi-omics-informed computational workflow. We leveraged the endogenous CRISPR-Cas system to integrate the reporter gene lacS and validated heterologous expression through a β-galactosidase assay, revealing significant positional effects. As a proof of concept, we utilized these sites to genetically manipulate lipid ether composition by overexpressing glycerol dibiphytanyl glycerol tetraether (GDGT) ring synthase B (GrsB). This study expands the genetic toolbox for S. islandicus and advances its potential as a robust platform for archaeal synthetic biology and industrial biotechnology.

AI/ML↗
DOE OSTI2024

Blueprints for Training Information Bottlenecks for Collider Analyses

Dimensionality reduction is a crucial aspect of data analysis in high energy physics, even if accompanied by information loss. Several methods, including histogram- and kernel-based analyses, are only computationally feasible for low-dimensional data. Furthermore, simulation models used in HEP can often only be validated for low-dimensional data. We provide several blueprints for using machine learning to create low-dimensional data representations (continuous event variables and discrete classification labels) for use in signal discovery and parameter estimation tasks. We also describe how to design the learned representation to facilitate a) searches with unknown model parameters and b) validation of simulation models in data control regions.

43 PARTICLE ACCELERATORS↗
NASA NTRS2012

Discovery of an Unidentified Fermi Object as a Black Widow-Like Millisecond Pulsar

The Fermi Gamma-ray Space Telescope has revolutionized our knowledge of the gamma-ray pulsar population, leading to the discovery of almost 100 gamma-ray pulsars and dozens of gamma-ray millisecond pulsars (MSPs). Although the outer-gap model predicts different sites of emission for the radio and gamma-ray pulsars, until now all of the known gamma-ray MSPs have been visible in the radio. Here we report the discovery of a radio-quiet" gamma-ray emitting MSP candidate by using Fermi, Chandra, Swift, and optical observations. The X-ray and gamma-ray properties of the source are consistent with known gamma-ray pulsars. We also found a 4.63-hr orbital period in optical and X-ray data. We suggest that the source is a black widow-like MSP with a approx. 0.1 Stellar Mass late-type companion star. Based on the profile of the optical and X-ray light-curves, the companion star is believed to be heated by the pulsar while the X-ray emissions originate from pulsar magnetosphere and/or from intra-binary shock. No radio detection of the source has been reported yet and although no gamma-ray/radio pulsation has been found, we estimated that the spin period of the MSP is approx. 3-5 ms based on the inferred gamma-ray luminosity.

Kong, A. K. H.↗
DOE OSTI2023

Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids

Diffusion properties of bulk fluids have been predicted using empirical expressions and machine learning (ML) models, suggesting that predictions of diffusion also should be possible for fluids in confined environments. The ability to quickly and accurately predict diffusion in porous materials would enable new discoveries and spur development in relevant technologies such as separations, catalysis, batteries, and subsurface applications. Here in this work, we apply artificial neural network (ANN) models to predict the simulated self-diffusion coefficients of real liquids in both bulk and pore environments. The training data sets were generated from molecular dynamics (MD) simulations of Lennard-Jones particles representing a diverse set of 14 molecules ranging from ammonia to dodecane over a range of liquid pressures and temperatures. Planar, cylindrical, and hexagonal pore models consisted of walls composed of carbon atoms. Our simple model for these liquids was primarily used to generate ANN training data, but the simulated self-diffusion coefficients of bulk liquids show excellent agreement with experimental diffusion coefficients. ANN models based on simple descriptors accurately reproduced the MD diffusion data for both bulk and confined liquids, including the trend of increased mobility in large pores relative to the corresponding bulk liquid.

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

Towards automating structural discovery in scanning transmission electron microscopy *

Abstract Scanning transmission electron microscopy is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric domain walls, extended defects, or second phase inclusions. Selecting regions to image for structural and chemical discovery via atomically resolved imaging has traditionally proceeded via human operators making semi-informed judgements on sampling locations and parameters. Recent efforts at automation for structural and physical discovery have pointed towards the use of ‘active learning’ methods that utilize Bayesian optimization with surrogate models to quickly find relevant regions of interest. Yet despite the potential importance of this direction, there is a general lack of certainty in selecting relevant control algorithms and how to balance a priori knowledge of the material system with knowledge derived during experimentation. Here we address this gap by developing the automated experiment workflows with several combinations to both illustrate the effects of these choices and demonstrate the tradeoffs associated with each in terms of accuracy, robustness, and susceptibility to hyperparameters for structural discovery. We discuss possible methods to build descriptors using the raw image data and deep learning based semantic segmentation, as well as the implementation of variational autoencoder based representation. Furthermore, each workflow is applied to a range of feature sizes including NiO pillars within a La:SrMnO 3 matrix, ferroelectric domains in BiFeO 3 , and topological defects in graphene. The code developed in this manuscript is open sourced and will be released at github.com/nccreang/AE_Workflows .

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Generative Models for Crystalline Materials

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

Metni, Houssam [Karlsruhe Inst. of Technology (KIT↗
DOE OSTI2020

The second Higgs at the lifetime frontier

We assess the current coverage and the future discovery potential of LHC searches for heavy Higgs bosons decaying into long-lived particles (LLPs), focusing primarily on the production of pairs of LLPs with hadronic final states. These signatures are generic in dark sectors where a heavy scalar decays into pairs of lighter states which subsequently mix with the Standard Model Higgs. We show that a handful of existing analyses provide broad coverage of LLP decay lengths ranging from millimeters to tens of meters, and explore the complementarity between searches for displaced and prompt final states in several simplified models. For both heavy singlet and heavy doublet scalars, LLP searches typically provide the leading sensitivity in current data and exhibit the strongest discovery potential in future LHC runs. We further translate the impact of these searches into the parameter space of various Twin Higgs models, demonstrating that LLP searches are a promising avenue for discovering a Twin Higgs with displaced decays. Finally, we propose a variety of additional search channels that would improve coverage of the second Higgs at the lifetime frontier.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2000

Internal Flow Analysis of Large L/D Solid Rocket Motors

Traditionally, Solid Rocket Motor (SRM) internal ballistic performance has been analyzed and predicted with either zero-dimensional (volume filling) codes or one-dimensional ballistics codes. One dimensional simulation of SRM performance is only necessary for ignition modeling, or for motors that have large length to port diameter ratios which exhibit an axial "pressure drop" during the early burn times. This type of prediction works quite well for many types of motors, however, when motor aspect ratios get large, and port to throat ratios get closer to one, two dimensional effects can become significant. The initial propellant grain configuration for the Space Shuttle Reusable Solid Rocket Motor (RSRM) was analyzed with 2-D, steady, axi-symmetric computational fluid dynamics (CFD). The results of the CFD analysis show that the steady-state performance prediction at the initial burn geometry, in general, agrees well with 1-D transient prediction results at an early time, however, significant features of the 2-D flow are captured with the CFD results that would otherwise go unnoticed. Capturing these subtle differences gives a greater confidence to modeling accuracy, and additional insight with which to model secondary internal flow effects like erosive burning. Detailed analysis of the 2-D flowfield has led to the discovery of its hidden 1-D isentropic behavior, and provided the means for a thorough and simplified understanding of internal solid rocket motor flow. Performance parameters such as nozzle stagnation pressure, static pressure drop, characteristic velocity, thrust and specific impulse are discussed in detail and compared for different modeling and prediction methods. The predicted performance using both the 1-D codes and the CFD results are compared with measured data obtained from static tests of the RSRM. The differences and limitations of predictions using ID and 2-D flow fields are discussed and some suggestions for the design of large L/D motors and more critically, motors with port to throat ratios near one, are covered.

Laubacher, Brian A.↗
NASA NTRS2005

Evaluation of solar electric propulsion technologies for discovery class missions

A detailed study examines the potential benefits that advanced electric propulsion (EP) technologies offer to the cost-capped missions in NASA's Discovery program. The study looks at potential cost and performance benefits provided by three EP technologies that are currently in development: NASA's Evolutionary Xenon Thruster (NEXT), an Enhanced NSTAR system, and a Low Power Hall effect thruster. These systems are analyzed on three straw man Discovery class missions and their performance is compared to a state of the art system using the NSTAR ion thruster. An electric propulsion subsystem cost model is used to conduct a cost-benefit analysis for each option. The results show that each proposed technology offers a different degree of performance and/or cost benefit for Discovery class missions.

discovery↗
DOE OSTI2024

Causally‐Informed Deep Learning to Improve Climate Models and Projections

Abstract Climate models are essential to understand and project climate change, yet long‐standing biases and uncertainties in their projections remain. This is largely associated with the representation of subgrid‐scale processes, particularly clouds and convection. Deep learning can learn these subgrid‐scale processes from computationally expensive storm‐resolving models while retaining many features at a fraction of computational cost. Yet, climate simulations with embedded neural network parameterizations are still challenging and highly depend on the deep learning solution. This is likely associated with spurious non‐physical correlations learned by the neural networks due to the complexity of the physical dynamical system. Here, we show that the combination of causality with deep learning helps removing spurious correlations and optimizing the neural network algorithm. To resolve this, we apply a causal discovery method to unveil causal drivers in the set of input predictors of atmospheric subgrid‐scale processes of a superparameterized climate model in which deep convection is explicitly resolved. The resulting causally‐informed neural networks are coupled to the climate model, hence, replacing the superparameterization and radiation scheme. We show that the climate simulations with causally‐informed neural network parameterizations retain many convection‐related properties and accurately generate the climate of the original high‐resolution climate model, while retaining similar generalization capabilities to unseen climates compared to the non‐causal approach. The combination of causal discovery and deep learning is a new and promising approach that leads to stable and more trustworthy climate simulations and paves the way toward more physically‐based causal deep learning approaches also in other scientific disciplines.

Meteorology & Atmospheric Sciences↗
NASA NTRSDate not supplied

Enabling Cloud Services and Enhanced Data Discovery With Earthdata-Varinfo

NASA’s Earth Observing System Data and Information System (EOSDIS) contains thousands of Earth science datasets from satellites, models, and field campaigns. Each of these collections can contain hundreds of variables that describe each measurement within the dataset, therefore an automated method for generating UMM-Var records is necessary. The Unified Metadata Model for Variables (UMM-Var) provides a framework for variable metadata records in NASA’s Common Metadata Repository (CMR). The Python tool, earthdata-varinfo, was developed to solve this problem of automating the curation of UMM-Var records. Given either a collection DMR file or a netCDF-4 file, earthdata-varinfo can scrape variable metadata and return a CMR compliant UMM-Var record. Earthdata-varinfo can generate thousands of UMM-Var records in a matter of seconds, thus enabling subsetting capabilities and enhancing data discovery.

Eni Awowale↗
DOE OSTI2026

Kinetic and modeling studies of the mechanism of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2

Since its discovery over 15 years ago, the reversible dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 has remained one of the more intriguing hydrogen-cycling systems. While the mechanism of this reaction has been the subject of a good deal of speculation and computational studies, prior to this work it had not been probed through kinetic studies. Previous reports of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 have not included kinetic studies. The present studies have shown that the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 is suppressed by hydrogen pressure indicating that the rate-limiting step in this process involves hydrogen elimination. Computational modeling of kinetic data obtained from monitoring the hydrogen elimination from Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 under static vacuum over a range of temperatures supports that the dehydrogenation occurs through a reversible three-step process in which the elimination of hydrogen from the [B 3 H 10 ] − intermediate is rate limiting. A mechanism involving the low energy transfer of neighboring BH3 groups is proposed to account for the formation of [B 3 H 8 ] − at relatively low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The new physics case for beam-dump experiments with accelerated muon beams

As the field examines a future muon collider as a possible successor to the LHC, we must consider how to fully utilize not only the high-energy particle collisions, but also any lower-energy staging facilities necessary in the R&D process. An economical and efficient possibility is to use the accelerated muon beam from either the full experiment or from cooling and acceleration tests in beam-dump experiments. Beam-dump experiments are complementary to the main collider as they achieve sensitivity to very small couplings with minimal instrumentation. We demonstrate the utility of muon beam-dump experiments for new physics searches at energies from 10 GeV to 5 TeV. We find that, even at low energies like those accessible at staging or demonstrator facilities, it is possible to probe new regions of parameter space for a variety of generic BSM models, including muonphilic, leptophilic, L μ − L τ , and dark photon scenarios. Such experiments could therefore provide opportunities for discovery of new physics well before the completion of the full multi-TeV collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Machine Learning‐Guided Discovery of High‐Entropy Perovskite Oxide Electrocatalysts via Oxygen Vacancy Engineering

Abstract High‐entropy perovskite oxides (HEPOs) have recently emerged as multifunctional catalysts. However, the HEPOs’ structural and compositional complexity hinders the easy and accurate extrapolation of activity indicators, which are essential for establishing structure‐property correlations. Here, OxiGraphX, is introduced as a novel graph neural network (GNN) model designed to capture the complex relationships among structure, composition, and atomic chemical environments for accurate prediction of oxygen vacancy formation energies (OVFEs) in HEPOs. By integrating machine learning (ML), density functional theory (DFT), and experimental validation, this work demonstrates an efficient framework for rapidly and accurately screening HEPO electrocatalysts for oxygen evolution reaction (OER). The OxiGraphX predicts OVFEs with a precision exceeding existing data, enabling the identification of compositions of higher oxygen vacancy content (OVC) and, thus, higher catalytic activity. Furthermore, the model explores latent spaces that translate effectively into experimental domains, bridging computational predictions with real‐world applications. This approach accelerates the discovery of high‐performance HEPO catalysts while providing deeper insights into their catalytic mechanisms.

Chemistry↗
DOE OSTI2022

Tevatron greatest hits

The Tevatron collider led the World energy frontier program in particle physics during the late 20th and early 21st centuries. During this exciting period the standard model of particle physics was in its final stages of development and the search for physics beyond the standard model became one of the main research topics. In this review article we summarize the design and performance of the Tevatron collider and its two detectors, CDF and D0, as well as their evolution. Here, highlights of the Tevatron scientific results are provided, including the discovery of the top quark and measurements of its properties, studies and discoveries of the particles containing heavy quarks, precision studies of the strong and electroweak forces, searches for beyond the standard model particles and interactions, as well as the hunt for the Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Toward Trustworthy Autonomous Science: A Two-Year Community Roadmap

One year ago, the AISLE roadmap argued that autonomous laboratories operated as isolated islands and proposed a grassroots network organized around five critical dimensions. The field has since moved faster than that roadmap anticipated: multi-agent systems have produced experimentally validated hypotheses, self-driving laboratories have grown more interoperable and orchestrated, reasoning-trained and domain foundation models have raised the capability ceiling, and the Genesis Mission has placed autonomous experimentation at the center of U.S. federal science strategy, with industry emerging as a primary actor. Progress has met a sobering counter-current, including a corrected flagship discovery result, benchmarks showing that agents which rival experts on closed-ended questions still complete only a fraction of open-ended research, and fabricated citations surfacing at leading venues. We read this as the defining tension of the field: producing a candidate discovery is no longer the hard part, but verifying it is, and this asymmetry now limits autonomous science more than raw model capability. Accordingly, we update the roadmap around seven dimensions, revisiting the original five and elevating two former cross-cutting concerns, trust, verification, and reproducibility, and safety, security, and governance, to first-class status. We assess the original milestones (M1 through M14) as achieved, partially achieved, reframed, or open, add four new milestones (M15 through M18) for the elevated dimensions, and scope the path forward to a two-year horizon, with the first year concentrating on interfaces, protocol adoption, and the scaffolding of verification, and the second targeting federation, zero-trust coordination, and governance. Throughout, we position the grassroots network as the interoperability fabric that lets national programs, international initiatives, and commercial platforms connect rather than re-silo.

99 GENERAL AND MISCELLANEOUS↗