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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multimodal super-resolution: discovering hidden physics and its application to fusion plasmas

Understanding complex physical systems often requires integrating data from multiple diagnostics, each with limited resolution or coverage. We present a machine learning framework that reconstructs synthetic high-temporal-resolution data for a target diagnostic using information from other diagnostics, without direct target measurements during the inference. This multimodal super-resolution technique improves diagnostic robustness and enables monitoring even in case of measurement failures or degradation. Applied to fusion plasmas, our method targets edge-localized modes (ELMs), which can damage plasma-facing materials. By reconstructing super-resolution Thomson Scattering data from complementary diagnostics, we uncover fine-scale plasma dynamics and validate the role of resonant magnetic perturbations (RMPs) in ELM suppression through magnetic island formation. The approach provides new observation supporting the plasma profile flattening due to these islands. Our results demonstrate the framework’s ability to generate high-fidelity synthetic diagnostics, offering a powerful tool for ELM control development in future reactors like ITER. The approach is broadly transferable to other domains facing sparse, incomplete, or degraded diagnostic data, opening new avenues for discovery.

Jalalvand, Azarakhsh [Princeton Univ., NJ (United ↗
DOE OSTI2025

From prediction to experimental realization of ferroelectric wurtzite Al1− x Gd x N alloys

AlN-based alloys find widespread application in high-power microelectronics, optoelectronics, and electromechanics. The realization of ferroelectricity in wurtzite AlN-based heterostructural alloys has opened up the possibility of directly integrating ferroelectrics with conventional microelectronics based on tetrahedral semiconductors, such as Si, SiC, and III–Vs, enabling compute-in-memory architectures, high-density data storage, and more. The discovery of AlN-based wurtzite ferroelectrics has been driven to date by chemical intuition and empirical explorations. Here, we demonstrate the computationally-guided discovery and experimental demonstration of new ferroelectric wurtzite Al1−xGdxN alloys. First-principles calculations indicate that the minimum energy pathway for switching changes from a collective to an individual switching process with a lower overall energy barrier, at a rare-earth fraction x with x > 0.10–0.15. Experimentally, ferroelectric switching is observed at room temperature in Al1−xGdxN films with x > 0.12, which strongly supports the switching mechanisms in wurtzite ferroelectrics proposed previously [Lee et al., Sci. Adv. 10, eadl0848 (2024)]. This is also the first demonstration of ferroelectricity in an AlN-based alloy with a magnetic rare-earth element, which could pave the way for additional functionalities such as multiferroicity and opto-ferroelectricity in this exciting class of AlN-based materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bayesian experimental design and parameter estimation for ultrafast spin dynamics

Abstract Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and materials physics, which often suffer from the scarcity of large-scale facility resources, such as x-ray or neutron scattering centers. To address these limitations, we introduce a methodology that leverages the Bayesian optimal experimental design paradigm to efficiently uncover key quantum spin fluctuation parameters from x-ray photon fluctuation spectroscopy (XPFS) data. Our method is compatible with existing theoretical simulation pipelines and can also be used in combination with fast machine learning surrogate models in the event that real-time simulations are unfeasible. Our numerical benchmarks demonstrate the superior performance in predicting model parameters and in delivering more informative measurements within limited experimental time. Our method can be adapted to many different types of experiments beyond XPFS and spin fluctuation studies, facilitating more efficient data collection and accelerating scientific discoveries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Machine learning-driven predictive resource management in complex science workflows

Here, the collaborative efforts of large communities in science experiments, often comprising thousands of global members, reflect a monumental commitment to exploration and discovery. Recently, advanced and complex data processing has gained increasing importance in science experiments. Data processing workflows typically consist of multiple intricate steps, and the precise specification of resource requirements is crucial for each step to allocate optimal resources for effective processing. Estimating resource requirements in advance is challenging due to a wide range of analysis scenarios, varying skill levels among community members, and the continuously increasing spectrum of computing options. One practical approach to mitigate these challenges involves initially processing a subset of each step to measure precise resource utilization from actual processing profiles before completing the entire step. While this two-staged approach enables processing on optimal resources for most of the workflow, it has drawbacks such as initial inaccuracies leading to potential failures and suboptimal resource usage, along with overhead from waiting for initial processing completion, which is critical for fast-turnaround analyses. In this context, our study introduces a novel pipeline of machine learning models within a comprehensive workflow management system, the Production and Distributed Analysis (PanDA) system. These models employ advanced machine learning techniques to predict key resource requirements, overcoming challenges posed by limited upfront knowledge of characteristics at each step. Accurate forecasts of resource requirements enable informed and proactive decision-making in workflow management, enhancing the efficiency of handling diverse, complex workflows across heterogeneous resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

epicsuite(EAS)

Software, Documentation, Tutorials, Testing data, Example data for processing, analysis, filtering, querying, visualization and otherwise transforming genomic data for scientific analysis and discovery.

Rogers, David H.↗
DOE OSTI2022

Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors

Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict a material’s target properties. Here we propose a new class of descriptors for describing crystal structures, which we term Robust One-Shot Ab initio (ROSA) descriptors. ROSA is computationally cheap and is shown to accurately predict a range of material properties. These simple and intuitive class of descriptors are generated from the energetics of a material at a low level of theory using an incomplete ab initio calculation. We demonstrate how the incorporation of ROSA descriptors in ML-based property prediction leads to accurate predictions over a wide range of crystals, amorphized crystals, metal–organic frameworks and molecules. We believe that the low computational cost and ease of use of these descriptors will significantly improve ML-based predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Algorithms and Statistical Models for Scientific Discovery in the Petabyte Era

The field of astronomy has arrived at a turning point in terms of size and complexity of both datasets and scientific collaboration. Commensurately, algorithms and statistical models have begun to adapt --- e.g., via the onset of artificial intelligence --- which itself presents new challenges and opportunities for growth. This white paper aims to offer guidance and ideas for how we can evolve our technical and collaborative frameworks to promote efficient algorithmic development and take advantage of opportunities for scientific discovery in the petabyte era. We discuss challenges for discovery in large and complex data sets; challenges and requirements for the next stage of development of statistical methodologies and algorithmic tool sets; how we might change our paradigms of collaboration and education; and the ethical implications of scientists' contributions to widely applicable algorithms and computational modeling. We start with six distinct recommendations that are supported by the commentary following them. This white paper is related to a larger corpus of effort that has taken place within and around the Petabytes to Science Workshops (https://petabytestoscience.github.io/).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Toward Discovering the Structure and Dynamics of the Sun-Interstellar Medium System (Los Alamos LDRD Report)

We have taken major steps toward developing the tools necessary to explore with unprecedented resolution the plasma structure and dynamics of the Sun-interstellar medium (ISM) interaction region, known as the heliosheath. We have applied a rigorous imaging technique known as Generalized Ridge Regression (GRR) to construct statistically robust sky maps of hydrogen energetic neutral atoms (ENAs) emanating from this region and detected by the Los Alamos-led IBEX-Hi ENA imager [1] on NASA’s Interstellar Boundary Explorer (IBEX) mission [2]. Our methods go far beyond the map reconstruction process currently applied by the IBEX Science Operations Center (ISOC), opening up the possibility of new discovery science with the IBEX data set and positioning LANL for a lead science role for the upcoming Interstellar Mapping and Acceleration Probe (IMAP) mission [3] for which LANL is providing two key experiments. We have successfully demonstrated that the new maps are higher resolution and are capable of revealing structures that are not presently resolveable in standard ISOC maps

58 GEOSCIENCES↗
DOE OSTI2020

Binary Stars in Upper Scorpius

To address the statistics of binary stars in the 8 Myr old Upper Scorpius (USco) star formation region, we conducted a speckle interferometric survey of 614 association members more massive than 0.4 M{sub ⊙} (spectral types earlier than M3V) based on the list of Luhman et al. (2018). We resolved 187 pairs, 55 of which are new discoveries. Also using the published data and the Gaia DR2, a catalog of 250 physical binaries was produced. We carefully estimated detection limits for each target and studied binary statistics in the separation range from 0.″06 to 20″ (9–2800 au), as well as clustering at larger separations. The frequency of companions with mass ratios q > 0.3 in this separation range is 0.33 ± 0.04 and 0.35 ± 0.04 for early M- and solar-type stars, respectively, larger by 1.62 ± 0.22 and 1.39 ± 0.18 times compared to field stars of similar masses. The excess is produced mostly by pairs closer than 100 au. At separations from 100 to 10{sup 4} au, the separation distribution and companion fraction resemble those of solar-type stars in the field. However, unlike in the field, we see a relative deficit of equal-mass binaries at separations of ∼500 au, compared to smaller and larger separations. The distribution of q depends on the separation, with a preference of larger q and a larger fraction of twins with q > 0.95 at smaller separations. The binary population of USco differs from binaries in the field in several ways and suggests that binary statistics is not universal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Provenance infrastructure for multimodal x-ray experiments and reproducible analysis

Exploring relationships between material structures and desired properties for material discovery and synthesis requires mining machine-readable databases and linking experimental data with sufficiently rich annotations. There are vast gaps both in these data sources and in the connections between them. We present a provenance-based data management and analysis framework that enables capturing, persisting, and reanalyzing experimental data from the BNL National Synchrotron Light Source II (NSLS-II). Our system leverages NSLS-II Bluesky for experimental data acquisition, captures analysis parameters, and enriches the search space with results from the scientific literature. We describe in detail the challenges and benefits of data-driven approaches when comparing computational and experimental data, such as the multiple possible scenarios of interest in often ill-posed inverse problems and missing data. Our infrastructure utilizes the NSLS-II event model and includes discovery mechanisms across multiple beamlines. A text and data mining module using natural language processing classification techniques extracts relevant information from the literature that is added to data sources. We describe a provenance acquisition and analysis rerun workflow based on a directed acyclic graph that keeps track of process and data provenance and allows to replay analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Machine Learning Approaches for Nuclear Material Accounting Data from Irradiation and Reprocessing

We are currently exploring data analysis methods for their ability to strengthen the synthesis and evaluation of information generated within domestic and international safeguard regimes. Safeguard data typically includes rich heterogenous datasets amenable to advanced data analytics methods, such as machine learning. We have converted transactional data containing both numerical and categorical attributes from a domestic nuclear material control and accountability (NMC&A) system into a low-dimensional numerical structure via linear principal component analysis. This data representation allows for global structure discovery via cluster analysis, which can characterize the typical behavior of each of the primary types of transaction events. Furthermore, the structure of the top principal components captures the “typical behavior” of the data and is thus amenable to anomaly detection through statistical hypothesis testing. We explored this capability by generating erroneous permutations of the data and computing the Q-residual quantity increase associated with the information loss when these data are projected into the low-dimensional principal component analysis space representative of typical transactions.Future work will focus on identifying data transformations (e.g., graph networks) that more closely align with the inherent structure of these transactions to explain more salient information and disambiguate the underlying nuclear process—in this case, irradiation and reprocessing—from artifacts of NMC&A system transactional record keeping data.

Drescher, Adam↗
DOE OSTI2020

Distributed Resources for the Earth System Grid Federation (ESGF) Advanced Management (DREAM). Final Report

Distributed Resources for the Earth System Grid Federation (ESGF) Advanced Management (DREAM) is a proposed system that will enable data from an infinite number of diverse sources to be organized and accessed from anywhere using any handheld or other computer device. The approach offers a powerful roadmap for the creation and integration of a unified knowledge base of an entire ecosystem, including its many geophysical, geographical, social, political, agricultural, energy, transportation, and cyber aspects. The resulting aggregation of data has the potential to generate an informational universe of unprecedented size that has never before been possible due to the prohibitive costs, managerial complexity, and technical barriers associated with ever-changing exponential-growth data flows. We envision that DREAM will accelerate discovery by enabling climate researchers, among other types of researchers, to manage, analyze, and visualize data from earth-scale measurements and simulations. DREAM’s success will be built on proven components that leverage existing services and resources. A key building block for DREAM will be the ESGF, chaired by Dean N. Williams. Expanding on the existing ESGF, the project will ensure that the access, storage, movement, and analysis of the large quantities of data that are processed and produced by diverse science projects can be dynamically distributed with proper resource management. Much of the Office of Science data is currently generated by multiple stand-alone facilities. DREAM can collect data accumulated from these facilities and incorporate it into a fully integrated network accessible from anywhere in the world. The result is a completely new paradigm shift for data management, analysis, and visualization enabling researchers to: Manage their calculations, data, tools, and research results; Ensure that all data are sharable, reproducible and (re)usable—accompanied by appropriate metadata describing its provenance, syntax, and semantics at creation; Advance application performance by selectively adapting APIs and services in response to scientific requirements and architectural complexities; and Provide scalable interactive resource management—navigate data and metadata at multiple levels, provide architecture-aware data integration, analysis and visualization tools. We will engage closely with DOE, NASA, and NOAA science groups working at the leading edge of computing. These engagements—in domains such as biology, climate, and hydrology—will allow us to advance disciplinary science goals and inform our development of technologies that can accelerate discovery across DOE more broadly. We will advertise and promote our technologies via dedicated workshops, tutorials, and sessions at conferences, stand-alone events with broad inter-disciplinary invitation, and engagements with leadership facilities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Carbon Storage Site Mapping Inquiry Tool (MapIT)

To date, 48 projects, consisting of 139 wells, are currently under review with the Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) Program for Class VI – wells used for geologic sequestration of carbon dioxide. The number of applications submitted is expected to increase in coming years with the increase of the 45Q tax credit available to projects that initiate construction prior to 2033. The amount of data collected to submit a Class VI permit is vast, and often disparate, coming from state, federal, and commercial entities, as well as field-specific data collected within an area of interest. When preparing for site selection and permitting, the initial aggregation of relevant public data can be time intensive. The Carbon Storage Site Mapping Inquiry tool (MapIT) was created to support and accelerate the discovery and accessibility of open-source data and information available across the USA. Data was aggregated and organized based on data types described within the EPA UIC Class VI permit documentation. The online tool enables users to explore hundreds of geospatial data layers and connect to additional external resources, leveraging API and REST services where possible to ensure updates to data in real time. MapIT enables users to explore state and federal data related to geologic, geophysical, structural, hydrologic, and contextual information. In addition to displaying spatial data and linking to external resources, MapIT leverages custom widgets to ensure that internal data and external data are discoverable and accessible. The widgets connect users to resources such as the USGS publications and the USGS Earthquake Catalog based on a user-defined location. This talk will describe data aggregation workflows, data types, data preparation, and tool development for MapIT. The Carbon Storage Site Mapping Inquiry Tool and underlying database are valuable, intuitive resources that empower government, academic, commercial and industry stakeholders to explore, analyze, and acquire carbon storage related data.

Morkner, Paige↗
DOE OSTI2026

Accelerating Structure–Property Relationship Discovery with Multimodal Machine Learning and Self-Driving Microscopy

Microscopy combined with local spectroscopy is widely used to correlate nanoscale structure with functional properties in materials, but conventional measurements rely heavily on human-selected sampling locations and predefined targets, limiting data set diversity and the potential for discovery. Here, we present a framework that integrates autonomous microscopy with dual-novelty deep kernel learning (DN-DKL) for adaptive data acquisition and a dual variational autoencoder (VAE) for representation learning. DN-DKL actively guides the microscopy toward structurally and spectroscopically novel regions, enabling efficient collection of large spectral data sets. Dual-VAE embeds local structures and spectroscopic responses into a shared latent manifold that serves as a structure–property relationship map. We applied this framework for the investigation of halide perovskite films by using conductive atomic force microscopy. The results reveal distinct hysteresis behaviors that are linked to specific nanoscale structural motifs, including grain boundary junction points that show hysteresis under different bias conditions and asymmetric grain boundaries that suppress the charge transport. This framework establishes a general strategy that leverages the complementary strengths of self-driving microscopy, machine learning, and human expertise to accelerate scientific discovery in functional materials.

atomic force microscopy↗
DOE OSTI2024

Extreme-scale workflows: A perspective from the JLESC international community

The Joint Laboratory for Extreme-Scale Computing (JLESC) focuses on software challenges in high-performance computing systems to meet the needs of today’s science campaigns, which often require large resources, consist of multiple tasks, and generate vast amounts of data. In this context, extreme-scale workflows have been the key factor in enabling scientific discoveries by helping scientists automate the dependencies and data exchanges between workflow tasks, instead of managing those manually. Here, in this paper, we present representative extreme-scale workflows and feature workflow systems developed by JLESC participating institutions. We present lessons learned while developing these tools, alongside with the open challenges and future research directions in the field of extreme-scale workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A roadmap toward scaling, reasoning and self-evolving foundation models for nuclear and particle physics

Foundation models have revolutionized artificial intelligence, with Large Language Models demonstrating unprecedented capabilities in multimodal understanding, reasoning and tool use. Nuclear and particle physics stands at a critical juncture where similar transformative potential awaits realization. The field generates exabytes of experimental data, exascale simulations, and decades of theoretical insights — yet these remain largely disconnected from modern Artifical Intelligence (AI) capabilities, with most physics AI applications confined to narrow, task-specific models that suffer from domain shifting when applied to real experimental data. We present a roadmap for FM4NPP (Foundation Model for Nuclear and Particle Physics), systematically scaling from current proof-of-concept models to trillion-parameter architectures capable of autonomous discovery. Our approach advances three critical frontiers: unified data infrastructure integrating detector data, scientific knowledge and computational tools across global facilities; multi-facility foundation models enabling cross-experiment knowledge transfer and accelerated discovery; and agentic AI capabilities for reasoning and autonomous tool use. The resulting self-evolving FM4NPP will transform physics research by converting time-intensive data analysis, theory derivation and computational bottlenecks into rapid AI–human collaborative discovery. This paradigm shift promises to fundamentally accelerate scientific progress in nuclear and particle physics, enabling researchers to focus on high-level insights while AI handles routine analysis and explores vast parameter spaces beyond human capacity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

RTN-008: Rubin Observatory Processing of Gravitational Wave TOO Data in the Early Operations Era

Since the watershed discovery of an electromagnetic counterpart to the LIGO/VIRGO gravitational wave source GW170817, multi-messenger astrophysics has emerged as a major area of strategic focus for the NSF. Rubin Observatory’s depth, survey speed, and data management systems will make it a key asset in the search for EM counterparts. Exploiting this capability during the phases of Rubin commissioning and early operations that coincide with GW observing run O4 may require special actions, however. We discuss potential approaches to data access, template building, and special data processing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗