Search NASA⌕ Search

SEARCH · Search NASA

Results for “AI for Science”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes

Electrolyte anions are pivotal for lithium battery performance, yet their fundamental electronic structural properties are not well understood. In this work, we employ a combination of negative-ion photoelectron spectroscopy (NIPES), ab initio calculations, and molecular dynamics (MD) simulations to investigate the electronic structures of three representative electrolyte anions. This multiscale approach enables us to elucidate how their intrinsic electronic properties govern anion–solvent interactions in gas-phase clusters, as well as lithium-ion (Li + ) solvation structures and ion transport behavior in the condensed phase. NIPES reveals that difluoro(oxalato)borate (DFOB – ), bis(fluorosulfonyl)imide (FSI – ), and bis(oxalato)borate (BOB – ) all exhibit high electron binding energies, with vertical/adiabatic detachment energies increasing from DFOB – (6.09/5.70 eV) to FSI – (6.80/6.10 eV) to BOB – (6.82/6.40 eV), correlating with enhanced oxidation stability. Ab initio calculations reveal that DFOB – /FSI – –solvent complexes bind Li + ∼ 10 kcal/mol stronger than BOB – series, aligning with the strength of a Li + –anion model. DFOB – exhibits pronounced charge localization on both oxygen and fluorine atoms, enabling their involvement in Li + coordination. In contrast, fluorine atoms in FSI – are largely electron-depleted and remain excluded from direct Li + binding. MD simulations further demonstrate that LiDFOB and LiFSI systems exhibit Li + diffusion coefficients three and five times higher than those of LiBOB across four common solvents. Notably, LiFSI salt in acetonitrile (AN) exhibits the fastest Li + diffusion among 12 electrolyte systems, highlighting the synergistic effect of FSI – and AN in promoting ion mobility. In conclusion, these findings provide a molecular-level understanding of the critical roles of anion and its microsolvation in optimizing Li + diffusion dynamics, once again emphasizing the positioning of FSI – and DFOB – as prime candidates for next-generation electrolytes.

25 ENERGY STORAGE↗
NASA NTRS2019

Lunar Development Lab (LDL) Concept Leading to the First Human Lunar Outpost

The Lunar Development Lab (LDL) is a new concept to bring together academia, industry, non-profit organizations and NASA in an accelerator environment to generate new design solutions, technologies and architectures that will lead to the first human lunar outpost. By leveraging key partnerships in lunar science, mining, construction, chemical engineering and other key fields as well as making available rapid design, economic analysis, artificial intelligence (AI) and machine learning (ML) tools, significant progress can be made in a short amount of time. Therefore, the goal of LDL is to accelerate development and focus on economic solutions that can lead to sustainable and economical human lunar outpost.

Zuniga, Allison↗
DOE OSTI2026

LDRD FY25 Program Overview

As Lawrence Livermore National Laboratory’s (LLNL’s) Laboratory Directed Research and Development (LDRD) program enters its fifth decade of leading-edge research and development, its impact and importance have never been stronger. The program continues to advance strategic investments in pioneering science, technology, and engineering, ensuring LLNL will be ready to deliver on our mission as it evolves over the coming decades. Investing in LDRD research, and the people who perform this critical work, gives LLNL the ability to sustain our role as a leader in the Department of Energy and National Nuclear Security Administration enterprise. The LDRD program enables high-risk, high-payoff research that anticipates emerging threats and future mission needs. By nurturing the ingenuity of the Lab’s greatest asset, its people, LDRD funding advances not only our research but also grows and nurtures our workforce: engaging future innovators with student mentoring, challenging postdoctoral researchers to apply their skills to support national security, and strengthening the leadership skills of early career staff. This annual report documents how LDRD investments advance LLNL’s science, technology, and engineering across our mission space. To assess LDRD’s impact we track both short and long-term metrics such as peer-reviewed publications, number of students, or professional fellows. In addition to reviewing these metrics, I encourage you to delve deeper into the breadth of science and technology that illustrate the strategic value of this research portfolio. For instance, a recent exploratory research project used advanced manufacturing to construct miniaturized three-dimensional ion traps for a quantum computer with reduced quantum error rates to enable applications that address national security missions and support basic science. Another project has delved into studying detonation by examining deflagration to enhance the safety and security of the nuclear weapons stockpile. LDRD researchers are also deploying AI agents on two of the world’s most powerful supercomputers to automate and accelerate inertial confinement fusion experiments. Other teams are delivering more accurate optical constants to enable improved validation for aluminum to advance atomic and molecular physics models. LDRD-driven discoveries of how metals deform under extreme conditions strengthen our ability to model and design materials for demanding national security environments. National security challenges are increasingly complex and continuously evolving. LDRD focuses our most innovative science and technology on these challenges, ensuring the Laboratory is developing creative, forward-leaning solutions for our nation and the world. The following pages feature highlights of published scientific advances, patents, and honors that stem from LDRD investments. As you read this report, I hope you will understand how these investments position the Laboratory, and our partners, to meet the demands of the decades ahead.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Achieving GPT-4o level performance in astronomy with a specialized 8B-parameter large language model

AstroSage-Llama-3.1-8B is a domain-specialized natural-language AI assistant tailored for research in astronomy, astrophysics, cosmology, and astronomical instrumentation. Trained on the complete collection of astronomy-related arXiv papers from 2007 to 2024 along with millions of synthetically-generated question-answer pairs and other astronomical literature, AstroSage-Llama-3.1-8B demonstrates remarkable proficiency on a wide range of questions. AstroSage-Llama-3.1-8B scores 80.9% on the AstroMLab-1 benchmark, greatly outperforming all models—proprietary and open-weight—in the 8-billion parameter class, and performing on par with GPT-4o. This achievement demonstrates the potential of domain specialization in AI, suggesting that focused training can yield capabilities exceeding those of much larger, general-purpose models. AstroSage-Llama-3.1-8B is freely available, enabling widespread access to advanced AI capabilities for astronomical education and research.

AI assistant↗
DOE OSTI2024

Towards Next-Generation Urban Decision Support Systems through AI-Powered Construction of Scientific Ontology Using Large Language Models—A Case in Optimizing Intermodal Freight Transportation

The incorporation of Artificial Intelligence (AI) models into various optimization systems is on the rise. However, addressing complex urban and environmental management challenges often demands deep expertise in domain science and informatics. This expertise is essential for deriving data and simulation-driven insights that support informed decision-making. In this context, we investigate the potential of leveraging the pre-trained Large Language Models (LLMs) to create knowledge representations for supporting operations research. By adopting ChatGPT-4 API as the reasoning core, we outline an applied workflow that encompasses natural language processing, Methontology-based prompt tuning, and Generative Pre-trained Transformer (GPT), to automate the construction of scenario-based ontologies using existing research articles and technical manuals of urban datasets and simulations. From these ontologies, knowledge graphs can be derived using widely adopted formats and protocols, guiding various tasks towards data-informed decision support. The performance of our methodology is evaluated through a comparative analysis that contrasts our AI-generated ontology with the widely recognized pizza ontology, commonly used in tutorials for popular ontology software. We conclude with a real-world case study on optimizing the complex system of multi-modal freight transportation. Our approach advances urban decision support systems by enhancing data and metadata modeling, improving data integration and simulation coupling, and guiding the development of decision support strategies and essential software components.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Search for diphoton resonances in the 66 to 110 GeV mass range using pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search is performed for light, spin-0 bosons decaying into two photons in the 66 to 110 GeV mass range, using 140 fb −1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV produced by the Large Hadron Collider and collected by the ATLAS detector. Multivariate analysis techniques are used to define event categories that improve the sensitivity to new resonances beyond the Standard Model. A model-independent search for a generic spin-0 particle and a model-dependent search for an additional low-mass Higgs boson are performed in the diphoton invariant mass spectrum. No significant excess is observed in either search. Mass-dependent upper limits at the 95% confidence level are set in the model-independent scenario on the fiducial cross-section times branching ratio into two photons in the range of 8 fb to 53 fb. Similarly, in the model-dependent scenario upper limits are set on the total cross-section times branching ratio into two photons as a function of the Higgs boson mass in the range of 19 fb to 102 fb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A Survey on the Expanding Scope and Interdisciplinary Opportunities for Processing-in-Memory Techniques

Processing-in-Memory (PIM) is emerging as a practical path to overcome the limitations of traditional von Neumann architectures. At its core, PIM systems implement computing primitives such as logic operations and multiply-accumulate acceleration through compute-in-memory, near-memory processing, or hybrid designs. The role of memory cells varies widely across technologies, acting as inputs, outputs, or analog accumulators through bit-lines and sense amplifiers. This diversity creates trade-offs in precision, bandwidth, latency, and programmability, making it difficult to build a unified understanding on the progress of the field. In this survey, we organize recent advances of PIM into three areas. First, we discuss the progress on the architectural optimizations of PIM and its integration with both DRAM and emerging non-volatile memories. Second, we examine how PIM is being used to accelerate key computing domains, including generative AI workloads and high-performance kernels, along with new approaches. Third, we highlight the growing adoption of PIM in computational sciences, where it is being applied to solve interdisciplinary problems such as genome analysis, mRNA quantification, mass spectrometry, quantum circuit simulation, wave modeling, and secure computation. Finally, we synthesize the major challenges that continue to slow PIM adoption, including manufacturing constraints, power delivery, thermal reliability, data consistency, runtime and memory-management coordination, and the difficulty of building portable software abstractions without sacrificing commercial viability. This work provides an updated, structured perspective on PIM’s potential across computing and computational sciences and the barriers that must be solved for it to reach its full impact.

Asifuzzaman, Kazi [Oak Ridge National Laboratory (↗
DOE OSTI2026

Intelligent experiments through real-time AI: Fast Data Processing and Autonomous Detector Control for sPHENIX and future EIC detectors (Phase-I)

With an ever increasing demand for high precision data from modern detectors for discovery science and precision measurements, all major high energy nuclear and particle experiments, current and future, are facing the challenge on how to deal with the large volume of raw data generated from sophisticated state-of-the-art detectors in high rate collisions. These goals need to be balanced with available hardware and cost limits on DAQ (Data AcQuisition system) bandwidth and offline computing resources to capture, store and process the signal events. Two prototypical examples are the upcoming sPHENIX experiment, the DOE next generation heavy ion physics experiment at the Relativistic Heavy Ion Collider at BNL, and the future EIC experiments that are planned to be online circa 2030.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

AI‐Driven Robot Enables Synthesis‐Property Relation Prediction for Metal Halide Perovskites in Humid Atmosphere

Materials Acceleration Platforms (MAPs) – also known as self-driving laboratories– present a new paradigm for materials science and promise an order of magnitude accelerated materials discovery compared to the traditional trial-and-error approach. Metal halide perovskites (MHPs) are an emerging class of materials for optoelectronic applications but are plagued by irreproducible optoelectronic quality, particularly for films fabricated in a humid atmosphere. Here, in this work, a machine learning (ML)-guided closed-loop platform is developed with a multimodal data fusion approach to predict synthesis–property relations for the optical quality of MHP thin films in relative humidities (RHs) ranging from 5–55%. The efficiency of this approach is confirmed by the fast-dropping learning rate to 2% after experimentally sampling less than 1% of the possible 5,000+ combinations. The prediction of synthesis–property relations is done by optical and imaging characterizations. In situ photoluminescence characterization revealed the origin of thin film quality variation at different RH. These insights provide an avenue for controlling the MHP crystallization by fine-tuning the synthesis parameters and RH for a given chemistry, thus lifting the need for stringent atmosphere control. The MAP enables an accelerated screening and understanding of the synthesis design space, facilitating rational synthesis recipe choice for a wide range of materials.

AI-driven robot↗
NASA NTRS1993

AIRSAR deployment in Australia, September 1993: Management and objectives

Past co-operation between the NASA Earth Science and Applications Division and the CSIRO and Australian university researchers has led to a number of mutually beneficial activities. These include the deployment of the C-130 aircraft with TIMS, AIS, and NS001 sensors in Australia in 1985; collaboration between scientists from the USA and Australia in soils research which has extended for the past decade; and in the development of imaging spectroscopy where DSIRO and NASA have worked closely together and regularly exchanged visiting scientists. In May this year TIMS was flown in eastern Australia on board a CSIRO-owned aircraft together with a CSIRO-designed CO2 laser spectrometer. The Science Investigation Team for the Shuttle Imaging Radar (SIRC-C) Program includes one Australian Principal Investigator and ten Australian co-investigators who will work on nine projects related to studying land and near-shore surfaces after the Shuttle flight scheduled for April 1994. This long-term continued joint collaboration was progressed further with the deployment of AIRSAR downunder in September 1993. During a five week period, the DC-8 aircraft flew in all Australian states and collected data from some 65 individual test sites.

Milne, A. K.↗
DOE OSTI2024

Trust Not Verify? The Critical Need for Data Curation Standards in Materials Informatics

The importance of data curation has been recognized in multiple areas of research; however, the discussion of this important issue is only beginning to emerge in materials science. In this Perspective, we highlight the benefits of using the standardized data curation protocols in materials science and discuss current gaps in accurate and reproducible data reporting using case studies drawn from high-impact materials science papers and well-known databases such as the Crystallography Open Database (COD) and the Cambridge Structural Database (CSD). We argue that both experimental and computational materials scientists need to embrace a culture of rigorous data curation as part of modern research data management. We propose a sample data curation pipeline for materials chemistry and illustrate its use by creating two new materials chemistry databases. Here, we hope that this perspective will serve to catalyze further discussion and promote the continuous development of rigorous data curation practices within the materials science research community. We posit that adherence to best practices of data curation will promote and enhance the reliability, reproducibility, and integrity of materials research and enable the development of reliable AI and machine learning models that critically depend on the use of quality data.

Chemical structure↗
DOE OSTI2024

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.

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

Outcomes of PAX sapiens-Supported Global Wildlife Data Sharing Conferences for Enhanced One Health Security (GWDSC)

Across two consecutive Global Wildlife Data Sharing Conferences supported by PAX sapiens—Year 1 (May 2024) at Pacific Northwest National Laboratory and Year 2 (2025) in Ciudad Real, Spain—the initiative converted wildlife data sharing from aspiration into operational reality, producing measurable impacts in platform development, data mobilization, standards harmonization, and international partnership formation. The conferences addressed a critical gap in global health security: while 75% of emerging infectious diseases affect both humans and animals and over 60% originate in wildlife, wildlife health surveillance has historically lagged behind human and agricultural sectors due to fragmented databases, inconsistent terminology, uneven capacity, and limited cross-border coordination. By convening practitioners, government agencies, international organizations, academic institutions, and NGOs, the GWDSC catalyzed trust-based relationships and practical workflows that enable earlier detection, better risk assessment, and more effective prevention of threats at the wildlife–domestic animal–human–environment interface.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

The application of artificial intelligence to astronomical scheduling problems

Efficient utilization of expensive space- and ground-based observatories is an important goal for the astronomical community; the cost of modern observing facilities is enormous, and the available observing time is much less than the demand from astronomers around the world. The complexity and variety of scheduling constraints and goals has led several groups to investigate how artificial intelligence (AI) techniques might help solve these kinds of problems. The earliest and most successful of these projects was started at Space Telescope Science Institute in 1987 and has led to the development of the Spike scheduling system to support the scheduling of Hubble Space Telescope (HST). The aim of Spike at STScI is to allocate observations to timescales of days to a week observing all scheduling constraints and maximizing preferences that help ensure that observations are made at optimal times. Spike has been in use operationally for HST since shortly after the observatory was launched in Apr. 1990. Although developed specifically for HST scheduling, Spike was carefully designed to provide a general framework for similar (activity-based) scheduling problems. In particular, the tasks to be scheduled are defined in the system in general terms, and no assumptions about the scheduling timescale are built in. The mechanisms for describing, combining, and propagating temporal and other constraints and preferences are quite general. The success of this approach has been demonstrated by the application of Spike to the scheduling of other satellite observatories: changes to the system are required only in the specific constraints that apply, and not in the framework itself. In particular, the Spike framework is sufficiently flexible to handle both long-term and short-term scheduling, on timescales of years down to minutes or less. This talk will discuss recent progress made in scheduling search techniques, the lessons learned from early HST operations, the application of Spike to other problem domains, and plans for the future evolution of the system.

Johnston, Mark D.↗
DOE OSTI2026

Enhancing segmentation fairness through curriculum learning and progressive loss: a centralized and federated perspective on radiograph analysis

Bias in medical image segmentation can lead to unequal performance across demographic subgroups, raising concerns about fairness and reliability in clinical AI systems. While deep learning models have achieved high segmentation accuracy, ensuring equitable performance across race and gender remains a significant challenge, particularly in privacy-sensitive healthcare environments. This study investigates fairness-aware medical image segmentation for hip and knee radiographs using deep learning models evaluated in both centralized and Federated Learning (FL) settings. We introduce Curriculum Learning (CL) strategies and Progressive Loss (PL) functions to regulate sample difficulty during training. In addition, we propose two novel fairness-oriented federated learning algorithms, Federated Intersection over Union (FedIoU) and Federated Intersection over Union with Outlier Analysis (FedIoUoutlier). Experiments are conducted using multiple segmentation backbones and simulated multi-site data partitions derived from the Osteoarthritis Initiative dataset. Model performance is evaluated using Intersection over Union (IoU), IoU standard deviation, Skewed Error Ratio (SER), and Min-Max Disparity across race and gender subgroups. Statistical significance was verified using paired t-tests to compare per-sample IoU performance against baseline configurations. Across both hip and knee segmentation tasks, curriculum learning and progressive loss strategies consistently improved segmentation accuracy and reduced demographic performance disparities in centralized training. In federated settings, fairness-aware aggregation further enhanced performance. Notably, FedIoUoutlier combined with balanced curriculum learning and tiered progressive loss achieved the highest mean IoU while yielding the lowest SER and Min-Max Disparity, indicating improved fairness without sacrificing accuracy. In several configurations, federated models matched or exceeded the performance of optimized centralized models, with statistically significant improvements in per-sample IoU over baseline configurations. The results demonstrate that structured training strategies and fairness-aware federated aggregation can jointly improve accuracy, stability, and demographic fairness in medical image segmentation. By integrating curriculum learning, progressive loss, and novel FL algorithms, this work provides a practical pathway toward equitable and privacy-preserving AI systems for medical imaging.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2014

Proto-Examples of Data Access and Visualization Components of a Potential Cloud-Based GEOSS-AI System

Once a research or application problem has been identified, one logical next step is to search for available relevant data products. Thus, an early component of a potential GEOSS-AI system, in the continuum between observations and end point research, applications, and decision making, would be one that enables transparent data discovery and access by users. Such a component might be effected via the systems data agents. Presumably, some kind of data cataloging has already been implemented, e.g., in the GEOSS Common Infrastructure (GCI). Both the agents and cataloging could also leverage existing resources external to the system. The system would have some means to accept and integrate user-contributed agents. The need or desirability for some data format internal to the system should be evaluated. Another early component would be one that facilitates browsing visualization of the data, as well as some basic analyses.Three ongoing projects at the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) provide possible proto-examples of potential data access and visualization components of a cloud-based GEOSS-AI system. 1. Reorganizing data archived as time-step arrays to point-time series (data rods), as well as leveraging the NASA Simple Subset Wizard (SSW), to significantly increase the number of data products available, at multiple NASA data centers, for production as on-the-fly (virtual) data rods. SSWs data discovery is based on OpenSearch. Both pre-generated and virtual data rods are accessible via Web services. 2. Developing Web Feature Services to publish the metadata, and expose the locations, of pre-generated and virtual data rods in the GEOSS Portal and enable direct access of the data via Web services. SSW is also leveraged to increase the availability of both NASA and non-NASA data.3.Federating NASA Giovanni (Geospatial Interactive Online Visualization and Analysis Interface), for multi-sensor data exploration, that would allow each cooperating data center, currently the NASA Distributed Active Archive Centers (DAACs), to configure its own Giovanni deployment, while also allowing all the deployments to incorporate each others data. A federated Giovanni comprises Giovanni Virtual Machines, which can be run on local servers or in the cloud.

access↗
DOE OSTI2024

Cryo2StructData: A Large Labeled Cryo-EM Density Map Dataset for AI-based Modeling of Protein Structures

The advent of single-particle cryo-electron microscopy (cryo-EM) has brought forth a new era of structural biology, enabling the routine determination of large biological molecules and their complexes at atomic resolution. The high-resolution structures of biological macromolecules and their complexes significantly expedite biomedical research and drug discovery. However, automatically and accurately building atomic models from high-resolution cryo-EM density maps is still time-consuming and challenging when template-based models are unavailable. Artificial intelligence (AI) methods such as deep learning trained on limited amount of labeled cryo-EM density maps generate inaccurate atomic models. To address this issue, we created a dataset called Cryo2StructData consisting of 7,600 preprocessed cryo-EM density maps whose voxels are labelled according to their corresponding known atomic structures for training and testing AI methods to build atomic models from cryo-EM density maps. Cryo2StructData is larger than existing, publicly available datasets for training AI methods to build atomic protein structures from cryo-EM density maps. We trained and tested deep learning models on Cryo2StructData to validate its quality showing that it is ready for being used to train and test AI methods for building atomic models.

59 BASIC BIOLOGICAL SCIENCES↗