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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Artificial Intelligence: Powering Human Exploration of the Moon and Mars

Artificial Intelligence (AI) is a growing field of computa- tional science techniques designed to mimic functions per- formed by people. Advancements in autonomy will depend on a portfolio of AI technologies. Automated planning and scheduling is a venerable field of study in AI, and is needed for a variety of mission planning functions. Plan execution technology is less well studied, but important for auton- omy and robotics. Specialized forms of automated reason- ing and machine learning are key technologies to enable fault management. Over the past decade, the NASA Au- tonomous Systems and Operations (ASO) project has devel- oped and demonstrated numerous autonomy enabling tech- nologies employing AI techniques. Our work has employed AI in three distinct ways to enable autonomous mission op- erations capabilities. Crew Autonomy gives astronauts tools to assist in the performance of each of these mission oper-ations functions. Vehicle System Management uses AI tech- niques to turn the astronaut's spacecraft into a robot, allow- ing it to operate when astronauts are not present, or to reduce astronaut workload. AI technology also enables Autonomous Robots as crew assistants or proxies when the crew are not present. When these capabilities are used to enable astro- nauts to operate autonomously, they must be integrated with user interfaces, introducing numerous human factors con- siderations; when these capabilities are used to enable vehi- cle system management, they must be integrated with flight software, and run on embedded processors under the control of real-time operating systems.We first describe human spaceflight mission operations capabilities. The remainder of the paper will describe the ASO project, and the development and demonstration per- formed by ASO since 2011. We will describe the AI tech- niques behind each of these demonstrations, which include a variety of symbolic automated reasoning and machine learn- ing based approaches. Finally, we conclude with an assess- ment of future development needs for AI to enable NASA's future Exploration missions.

Mission Operations↗
DOE OSTI2026

Good practices for documenting AI-based studies on energy and buildings

Artificial intelligence has transformed building science research over the past decade, with applications spanning energy modeling, energy prediction, HVAC optimization and controls, fault detection, and occupancy modeling. However, many studies lack adequate documentation of datasets, algorithms, training procedures, and validation methods. Building science research faces additional challenges including inconsistent evaluation metrics, limited generalizability across building types, climates, and significant gaps between experimental studies and deployed systems. This communication provides practical guidance for good practices in documenting and publishing AI-based research following established standards from the computer science and machine learning communities. By adopting frameworks such as Datasheets for Datasets, Model Cards, and standardized reproducibility checklists, researchers can ensure their work meets the rigorous documentation standards necessary for reproducible, comparable, and impactful building science research.

Hong, Tianzhen [Lawrence Berkeley National Laborat↗
NASA NTRSDate not supplied

AI Curation Methods for NASA Scientific Data

The NASA Open Science Data Repository (OSDR) serves as a central hub for sharing and accessing NASA's vast collection of scientific data, supporting researchers across diverse fields. To enhance the efficiency, accuracy, and accessibility of this data, we are leveraging advanced artificial intelligence (AI) techniques as part of the AI for Curation project. By integrating large language models (LLMs) into our data curation workflow, we aim to streamline the entire process—from data submission to user interaction. This initiative focuses on improving key areas, including data ingestion, curation, and user engagement with curated datasets, impacting multiple domains and a wide user base. First, we are developing tools that can automatically parse data in various formats, using LLMs to convert unstructured data into structured, standardized formats. This reduces the manual effort required for curation, allowing curators to focus on more critical scientific analyses. Additionally, AI and machine learning (ML) models are being implemented to automate data validation and verification, ensuring the highest standards of data quality and reliability. Finally, we are creating a conversational AI agent to interact with the curated scientific studies in OSDR, helping users easily navigate the repository and access relevant data. By enhancing data discoverability and accessibility, these advancements will foster new research opportunities and promote the principles of open science.

Walter Alvarado↗
DOE OSTI2025

Data Readiness for AI: A 360-Degree Survey

Artificial Intelligence (AI) applications critically depend on data. Poor-quality data produces inaccurate and ineffective AI models that may lead to incorrect or unsafe use. Evaluation of data readiness is a crucial step in improving the quality and appropriateness of data usage for AI. R&D efforts have been spent on improving data quality. However, standardized metrics for evaluating data readiness for use in AI training are still evolving. In this study, we perform a comprehensive survey of metrics used to verify data readiness for AI training. This survey examines more than 140 papers published by ACM Digital Library, IEEE Xplore, journals such as Nature, Springer, and Science Direct, and online articles published by prominent AI experts. This survey aims to propose a taxonomy of data readiness for AI (DRAI) metrics for structured and unstructured datasets. We anticipate that this taxonomy will lead to new standards for DRAI metrics that would be used for enhancing the quality, accuracy, and fairness of AI training and inference.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

Developing Open-Source Training Materials for AI/ML and Space Biological Sciences Using NASA Cloud-Based Data

Artificial Intelligence (AI) and Machine Learning (ML) has gained significant traction in the biological and biomedical research fields, in part due to a culture of open data sharing and reuse. AI/ML methodology is well-suited to recognize and predict biological patterns from high-dimensional next-generation sequencing data (e.g. whole genome sequencing, transcriptomic sequencing), as well as from biological or medical imaging data (e.g. microscopy, computed tomography, ultrasound, magnetic resonance imaging, radiography). These methodologies hold particular promise for space biosciences research and automated space health monitoring systems. However, there are key considerations for properly training, validating, and testing a machine learning model in biological research or clinical application. Inexperienced researchers can produce models that perform poorly outside of the training dataset. Open Science principles such as data sharing and open-source code must go hand-in-hand with publicly available, high-quality training curricula in best practices, with modules centered on real-life scientific use cases and data so future AI/ML practitioners gain experience on real problems. Here we present the development of open-source training materials for AI/ML and space biosciences, as part of the NASA Transform to Open Science Training (TOPST) initiative. We develop 4 independent training programs, focused on the following topics: 1) Fundamentals of Machine Learning and Space Biosciences Domain, 2) Open Science, Artificial Intelligence, and Ethical Best Practices for Data Sharing and Analysis, 3) Using AI/ML Classification to Identify Gene Networks Affected By Space Exposure in Mouse Liver, and 4) Using Neural Networks to Find DNA Damage Patterns in Immune Cells after Radiation. All programs leverage cloud-based NASA biological datasets. The curriculum we present will enable worldwide access to training in AI/ML and scientific analysis.

James Casaletto↗
DOE OSTI2026

ToPolyAgent: AI agents for coarse-grained bead-spring topological polymer simulations

We introduce ToPolyAgent, a multi-agent AI framework for performing coarse-grained molecular dynamics (MD) simulations of topological polymers through natural language instructions. By integrating large language models (LLMs) with domain-specific computational tools, ToPolyAgent supports both interactive and autonomous simulation workflows across diverse polymer architectures, including linear, ring, brush, and star polymers, as well as dendrimers. The system consists of four LLM-powered agents: a Config Agent for generating initial polymer–solvent configurations, a Simulation Agent for executing LAMMPS-based MD simulations and conformational analyses, a Report Agent for compiling markdown reports, and a Workflow Agent for streamlined autonomous operations. Interactive mode incorporates user feedback loops for iterative refinements, while autonomous mode enables end-to-end task execution from detailed prompts. We demonstrate ToPolyAgent's versatility through case studies involving diverse polymer architectures under varying solvent conditions, thermostats, and simulation lengths. Furthermore, we highlight its potential as a research assistant by directing it to investigate the effect of interaction parameters on the linear polymer conformation, and the influence of grafting density on the persistence length of the brush polymer. By coupling natural language interfaces with rigorous simulation tools, ToPolyAgent lowers barriers to complex computational workflows and advances AI-driven materials discovery in polymer science. It lays the foundation for autonomous and extensible multi-agent scientific research ecosystems.

Ding, Lijie [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

Meeting Global Health Needs via Infectious Disease Forecasting: Development of a Reliable Data-Driven Framework

Infectious diseases (IDs) have a significant detrimental impact on global health. Timely and accurate ID forecasting can result in more informed implementation of control measures and prevention policies. To meet the operational decision-making needs of real-world circumstances, we aimed to build a standardized, reliable, and trustworthy ID forecasting pipeline and visualization dashboard that is generalizable across a wide range of modeling techniques, IDs, and global locations. We forecasted 6 diverse, zoonotic diseases (brucellosis, campylobacteriosis, Middle East respiratory syndrome, Q fever, tick-borne encephalitis, and tularemia) across 4 continents and 8 countries. We included a wide range of statistical, machine learning, and deep learning models (n=9) and trained them on a multitude of features (average n=2326) within the One Health landscape, including demography, landscape, climate, and socioeconomic factors. The pipeline and dashboard were created in consideration of crucial operational metrics—prediction accuracy, computational efficiency, spatiotemporal generalizability, uncertainty quantification, and interpretability—which are essential to strategic data-driven decisions. While no single best model was suitable for all disease, region, and country combinations, our ensemble technique selects the best-performing model for each given scenario to achieve the closest prediction. For new or emerging diseases in a region, the ensemble model can predict how the disease may behave in the new region using a pretrained model from a similar region with a history of that disease. The data visualization dashboard provides a clean interface of important analytical metrics, such as ID temporal patterns, forecasts, prediction uncertainties, and model feature importance across all geographic locations and disease combinations. As the need for real-time, operational ID forecasting capabilities increases, this standardized and automated platform for data collection, analysis, and reporting is a major step forward in enabling evidence-based public health decisions and policies for the prevention and mitigation of future ID outbreaks.

60 APPLIED LIFE SCIENCES↗
NASA NTRSDate not supplied

Developing Open-Source Training Materials for AI/ML and Space Biological Sciences Using NASA Cloud-Based Data

Artificial Intelligence (AI) and Machine Learning (ML) has gained significant traction in the biological and biomedical research fields in the last two decades, in part thanks to an increasing culture of open data sharing and reuse. Due to its capability for identifying complex relationships and patterns, AI/ML methodology is particularly well suited to recognize and predict biological patterns from high-dimensional next-generation sequencing data (e.g. whole genome sequencing, transcriptomic sequencing), as well as from biological or medical imaging data (e.g. microscopy, computed tomography, ultrasound, magnetic resonance imaging, radiography). These methodologies hold particular promise for space biosciences research and automated space health monitoring systems. However, there are many key considerations for properly training, validating, and testing a machine learning model in biological research or clinical application. Even with the positive culture of Open Science and data sharing, inexperienced researchers working quickly without proper checks can produce models that perform poorly outside of the immediate training dataset. Lessons learned from biological AI/ML research indicate that Open Science principles such as data sharing and open-source code must go hand-in-hand with publicly available, high-quality training curricula in best practices, with modules centered on real-life scientific use cases and data so future AI/ML practitioners gain experience on real problems. Here we present the development of open-source training materials for AI/ML and space biosciences, as part of the NASA Transform to Open Science Training (TOPST) initiative. We develop 4 independent training programs, focused on the following topics: 1) Fundamentals of Machine Learning and Space Biosciences Domain, 2) Open Science, Artificial Intelligence, and Ethical Best Practices for Data Sharing and Analysis, 3) Using AI/ML Classification to Identify Gene Networks Affected By Space Exposure in Mouse Liver, and 4) Using Neural Networks to Find DNA Damage Patterns in Immune Cells after Radiation. All programs leverage cloud-based NASA biological datasets. The curriculum we present will enable worldwide access to training in AI/ML and scientific analysis.

James Andrew Casaletto↗
NASA NTRSDate not supplied

LSKnowledge: Nexus for Transformative Scientific Discoveries and Enhanced Information Retrieval in NASA Life Sciences Portal

We stand at the brink of an extraordinary transformation in the field of AI, driven by the convergence of generative AI and semantic technologies (e.g., knowledge graphs). This fusion holds immense potential and could redefine the future of scientific exploration, particularly in the realm of life sciences research. In this context, we shed light on the pivotal roles that Large Language Models (LLMs) and semantic technologies will play in advancing research, unearthing and comprehending life sciences information through innovative approaches, and empowering researchers to extract insights from NASA's extensive Life Sciences Data Archive. Within the NASA Life Sciences Portal (NLSP), the integration of LLMs and semantic technologies unlocks several advanced capabilities. First and foremost, it equips scientists with sophisticated tools to manage the ever-expanding wealth of scientific literature and data. Furthermore, it facilitates the creation of knowledge graphs that visually represent intricate relationships among biological entities, enabling comprehensive systems-level analysis. Additionally, the fusion of generative AI (including LLMs) and semantic technology can significantly benefit NASA's life sciences research by enhancing information retrieval and hypothesis generation. These tools enhance natural language understanding, facilitating knowledge discovery within NLSP. The overarching vision is to establish a cohesive knowledge ecosystem within NLSP, harnessing the power of LLMs and semantic technologies to synthesize and cross-reference data from diverse missions, disciplines, and research domains. This holistic approach ultimately deepens our understanding of how space environments impact life sciences data. To advance this initiative, we have launched LSKnowledge, aimed at enhancing the information retrieval capabilities of NLSP. In the short term, our primary goal is to develop a robust semantic search system. This system will empower HRP (Human Research Program) researchers to navigate NLSP data repositories more efficiently and precisely, catalyzing the process of hypothesis formation and scientific breakthroughs. To achieve this, we have employed pre-trained LLMs as part of a semantic search tool that can rank and highlight the most relevant records for user queries. To assess the tool's performance, we have curated a set of approximately 200 queries from subject matter experts (SMEs) and manually ranked the top records retrieved by both the current search system and the new semantic search, using SME judgments as the gold standard for relevancy. Herein, we present the results of our comparative analysis and illustrate how these findings have informed the fine-tuning of the system for enhanced performance. In the long term, our objectives include 1) retrieving publicly available information and integrating it with NLSP data to provide more precise answers to user queries, and 2) incorporating non-textual information from the NLSP database into our approach. In conclusion, the fusion of LLMs and semantic technologies within NLSP represents a pioneering stride towards reshaping the landscape of scientific discovery. This synergy not only equips researchers with powerful tools to navigate the burgeoning sea of information but also facilitates a deeper understanding of complex biological relationships, all while accelerating hypothesis generation and knowledge discovery. Through our initiative, LSKnowledge, we are committed to continually refining and expanding these capabilities, with the aim of not only enhancing information retrieval but also integrating diverse data sources to provide more precise insights. In the grand vision, NLSP strives to become the cornerstone of a comprehensive knowledge ecosystem, unraveling the enigmatic intricacies of life sciences phenomena in the context of space environments.

Life Sciences↗
NASA NTRS1986

Towards a science of expert systems

Developments in the field of AI are discussed. The components and applications of expert systems, which are computer systems designed to simulate the problem-solving behavior of a person expert in a narrow field, are examined. Two types of expert systems, shallow and deep, are described and examples are given. A logic programming system, rule-based system, and framed-based system are utilized as means of representing the expert system's data base. The limitations of expert systems are considered.

Denning, P. J.↗
DOE OSTI2025

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗
NASA NTRS1994

Designing an autonomous environment for mission critical operation of the EUVE satellite

Since the launch of NASA's Extreme Ultraviolet Explorer (EUVE) satellite in 1992, there has only been a handful of occurrences that have warranted manual intervention in the EUVE Science Operations Center (ESOC). So, in an effort to reduce costs, the current environment is being redesigned to utilize a combination of off-the-shelf packages and recently developed artificial intelligence (AI) software to automate the monitoring of the science payload and ground systems. The successful implementation of systemic automation would allow the ESOC to evolve from a seven day/week, three shift operation, to a seven day/week one shift operation. First, it was necessary to identify all areas considered mission critical. These were defined as follows: (1) The telemetry stream must be monitored autonomously and anomalies identified. (2) Duty personnel must be automatically paged and informed of the occurrence of an anomaly. (3) The 'basic' state of the ground system must be assessed. (4) Monitors should check that the systems and processes needed to continue in a 'healthy' operational mode are working at all times. (5) Network loads should be monitored to ensure that they stay within established limits. (6) Connectivity to Goddard Space Flight Center (GSFC) systems should be monitored as well, not just for connectivity of the network itself but also for the ability to transfer files. (7) All necessary peripheral devices should be monitored. This would include the disks, routers, tape drives, printers, tape carousel, and power supplies. (8) System daemons such as the archival daemon, the Sybase server, the payload monitoring software, and any other necessary processes should be monitored to ensure that they are operational. (9) The monitoring system needs to be redundant so that the failure of a single machine will not paralyze the monitors. (10) Notification should be done by means of looking though a table of the pager numbers for current 'on call' personnel. The software should be capable of dialing out to notify, sending email, and producing error logs. (11) The system should have knowledge of when real-time passes and tape recorder dumps will occur and should know that these passes and data transmissions are successful. Once the design criteria were established, the design team split into two groups: one that addressed the tracking, commanding, and health and safety of the science payload and another group that addressed the ground systems and communications aspects of the overall system.

Abedini, Annadiana↗
NASA NTRS2010

Innovation in Extraterrestrial Service Systems - A Challenge for Service Science

This presentation was prepared at the invitation of Professor Yukio Ohsawa, Department of Systems Innovation, School of Engineering, The University of Tokyo, for delivery at the International Workshop on Innovating Service Systems, sponsored by the Japanese Society of Artificial Intelligence (JSAI) as part of the JSAI Internation Symposium on AI, 2010. It offers several challenges for Service Science and Service Innovation. the goal of the presentation is to stimulate thinking about how service systems viII evolve in the future, as human society advances from its terrestrial base toward a permanent presence in space. First we will consider the complexity of the International Space Station (ISS) as it is today, with particular emphasis of its research facilities, and focus on a current challenge - to maximize the utilization of ISS research facilities for the benefit of society. After briefly reviewing the basic principles of Service Science, we will discuss the potential application of Service Innovation methodology to this challenge. Then we viII consider how game-changing technologies - in particular Synthetic Biology - could accelerate the pace of sociocultural evolution and consequently, the progression of human society into space. We will use this provocative vision to advance thinking about how the emerging field of Service Science, Management, and Engineering (SSME) might help us anticipate and better handle the challenges of this inevitable evolutionary process.

Bergner, David↗
NASA NTRS2003

The autonomous sciencecraft constellations

The Autonomous Sciencecraft Experiment (ASE) will fly onboard the Air Force TechSat 21 constellation of three spacecraft scheduled for launch in 2006. ASE uses onboard continuous planning, robust task and goal-based execution, model-based mode identification and reconfiguration, and onboard machine learning and pattern recognition to radically increase science return by enabling intelligent downlink selection and autonomous retargeting. In this paper we discuss how these AI technologies are synergistically integrated in a hybrid multi-layer control architecture to enable a virtual spacecraft science agent. Demonstration of these capabilities in a flight environment will open up tremendous new opportunities in planetary science, space physics, and earth science that would be unreachable without this technology.

Autonomous Sciencecraft Experiment ASE AI technolo↗
DOE OSTI2025

Probabilistic Diffusion Models Advance Extreme Flood Forecasting

Extreme floods pose escalating risks in a changing climate, yet forecasting remains challenging due to peak flow underestimation and high uncertainty. We introduce diffusion-based runoff model (DRUM), a probabilistic deep learning (DL) approach that advances extreme flood forecasting across representative basins in the contiguous United States. DRUM outperforms state-of-the-art benchmarks, enhancing nowcasting skill for the top 1‰ of flows in 72.3% of studied basins. Under operational scenarios, DRUM extends reliable lead times by nearly a full day for 20- and 50-year floods. When evaluated with measured precipitation, an ideal condition, recall improves by 0.3–0.4 and the early warning window extends by 2.3 days for 50-year floods. The enhancement potential varies regionally, with precipitation-driven flood zones in the eastern and northwestern US benefiting most, gaining 3–7 days in lead time. These findings highlight the transformative potential of diffusion models as a cutting-edge generative AI technique for advancing hydrology and broader Earth system sciences.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Measurements of W + W − production cross-sections in pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

Measurements of W + W − → e ± νμ ∓ ν production cross-sections are presented, providing a test of the predictions of perturbative quantum chromodynamics and the electroweak theory. The measurements are based on data from pp collisions at $\sqrt{s}$ = 13 TeV recorded by the ATLAS detector at the Large Hadron Collider in 2015–2018, corresponding to an integrated luminosity of 140 fb −1 . The number of events due to top-quark pair production, the largest background, is reduced by rejecting events containing jets with b-hadron decays. An improved methodology for estimating the remaining top-quark background enables a precise measurement of W + W − cross-sections with no additional requirements on jets. The fiducial W + W − cross-section is determined in a maximum-likelihood fit with an uncertainty of 3.1%. The measurement is extrapolated to the full phase space, resulting in a total W + W − cross-section of 127 ± 4 pb. Differential cross-sections are measured as a function of twelve observables that comprehensively describe the kinematics of W + W − events. The measurements are compared with state-of-the-art theory calculations and excellent agreement with predictions is observed. A charge asymmetry in the lepton rapidity is observed as a function of the dilepton invariant mass, in agreement with the Standard Model expectation. A CP-odd observable is measured to be consistent with no CP violation. Limits on Standard Model effective field theory Wilson coefficients in the Warsaw basis are obtained from the differential cross-sections.

Accelerator Physics↗
DOE OSTI2026

Explainable machine learning reveals that local structural motifs encode the thermodynamic state across the CuZr metallic glass-forming range

Metallic glasses derive their properties from the statistics of local atomic motifs rather than from long-range order, yet a quantitative, chemistry-specific link between motif populations and the underlying glassy state has remained elusive. In this work we combine large-scale molecular dynamics, Voronoi tessellation, deep neural networks, and SHapley Additive exPlanations (SHAP) to identify which local structural motifs define the glassy state of Cu—Zr metallic glasses. A dataset of 17,180 atomistic configurations spanning ten compositions (Cu 20 Zr 80 –Cu 80 Zr 20 ) and four quench rates (10 9 –10 12 K/s) is used to train a feed-forward neural network that regresses temperature across the 50–2000 K liquid–supercooled–glass range, achieving a mean absolute error of 19.89 K and R 2 = 0.9974, confirming that the local structural state is faithfully encoded in motif-level structure. SHAP analysis then reveals that a tightly coupled near-icosahedral family of motifs (coordination numbers (CN) 11–13, including the full icosahedron 001200 and its single-atom-perturbation sibling 10930) collectively encodes the thermodynamic state of the system across the full glass-forming range. The CN = 11–13 ordered members carry negative SHAP values at high populations, tracking the most deeply-quenched configurations, while 10930 shows the reversed signature consistent with its role as a soft-spot host whose population shrinks as the icosahedral network deepens. The analysis demonstrates that explainable machine learning can isolate the minimal motif vocabulary defining the glassy state and recovers the near-icosahedral building blocks previously identified by data-driven analyses of Cu—Zr. The approach provides a general, chemistry-specific route for characterizing the structural state of disordered materials.

36 MATERIALS SCIENCE↗