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All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Constraint and Flight Rule Management for Space Mission Operations

The exploration of space is one of the most fascinating domains to study from a human factors perspective. Like other complex work domains such as aviation (Pritchett and Kim, 2008), air traffic management (Durso and Manning, 2008), health care (Morrow, North, and Wickens, 2006), homeland security (Cooke and Winner, 2008), and vehicle control (Lee, 2006), space exploration is a large-scale sociotechnical work domain characterized by complexity, dynamism, uncertainty, and risk in real-time operational contexts (Perrow, 1999; Woods et al, 1994). Nearly the entire gamut of human factors issues - for example, human-automation interaction (Sheridan and Parasuraman, 2006), telerobotics, display and control design (Smith, Bennett, and Stone, 2006), usability, anthropometry (Chaffin, 2008), biomechanics (Marras and Radwin, 2006), safety engineering, emergency operations, maintenance human factors, situation awareness (Tenney and Pew, 2006), crew resource management (Salas et al., 2006), methods for cognitive work analysis (Bisantz and Roth, 2008) and the like -- are applicable to astronauts, mission control, operational medicine, Space Shuttle manufacturing and assembly operations, and space suit designers as they are in other work domains (e.g., Bloomberg, 2003; Bos et al, 2006; Brooks and Ince, 1992; Casler and Cook, 1999; Jones, 1994; McCurdy et al, 2006; Neerincx et aI., 2006; Olofinboba and Dorneich, 2005; Patterson, Watts-Perotti and Woods, 1999; Patterson and Woods, 2001; Seagull et ai, 2007; Sierhuis, Clancey and Sims, 2002). The human exploration of space also has unique challenges of particular interest to human factors research and practice. This chapter provides an overview of those issues and reports on some of the latest research results as well as the latest challenges still facing the field.

Barreiro, J.↗
NASA NTRS2010

Human Factors in Space Exploration

The exploration of space is one of the most fascinating domains to study from a human factors perspective. Like other complex work domains such as aviation (Pritchett and Kim, 2008), air traffic management (Durso and Manning, 2008), health care (Morrow, North, and Wickens, 2006), homeland security (Cooke and Winner, 2008), and vehicle control (Lee, 2006), space exploration is a large-scale sociotechnical work domain characterized by complexity, dynamism, uncertainty, and risk in real-time operational contexts (Perrow, 1999; Woods et ai, 1994). Nearly the entire gamut of human factors issues - for example, human-automation interaction (Sheridan and Parasuraman, 2006), telerobotics, display and control design (Smith, Bennett, and Stone, 2006), usability, anthropometry (Chaffin, 2008), biomechanics (Marras and Radwin, 2006), safety engineering, emergency operations, maintenance human factors, situation awareness (Tenney and Pew, 2006), crew resource management (Salas et aI., 2006), methods for cognitive work analysis (Bisantz and Roth, 2008) and the like -- are applicable to astronauts, mission control, operational medicine, Space Shuttle manufacturing and assembly operations, and space suit designers as they are in other work domains (e.g., Bloomberg, 2003; Bos et al, 2006; Brooks and Ince, 1992; Casler and Cook, 1999; Jones, 1994; McCurdy et ai, 2006; Neerincx et aI., 2006; Olofinboba and Dorneich, 2005; Patterson, Watts-Perotti and Woods, 1999; Patterson and Woods, 2001; Seagull et ai, 2007; Sierhuis, Clancey and Sims, 2002). The human exploration of space also has unique challenges of particular interest to human factors research and practice. This chapter provides an overview of those issues and reports on sorne of the latest research results as well as the latest challenges still facing the field.

FROM↗
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 OSTI2024

An Ethics-Based Review of Generative Artificial Intelligence: Assuring Responsible Use (Version 1.0)

The rapid expansion of generative artificial intelligence (GenAI) has generated excitement regarding its potential benefits and concern over its ethical implications. Governments, corporations, and standards organizations have described ethical principles to direct GenAI's development and use; however, practical guidance for implementing these principles is limited. Addressing this gap is critical, especially considering the array of risks associated with GenAI, such as legal liabilities, privacy concerns, security threats, and potential misuse. Robust policies and procedures are critical to support responsible deployment of GenAI. This report examines Pacific Northwest National Laboratory (PNNL)’s approach to promoting responsible GenAI use. Proposed initiatives include developing policies based on ethical principles, creating a governance process to review projects relative to those principles, and implementing onboarding processes for training staff. The governance framework described in this report adapts the structure and principles of Institutional Review Boards (IRBs), traditionally used in human subjects research, for GenAI ethical review, providing oversight. Ethical principles guiding responsible GenAI usage include transparency and accountability, privacy, fairness, safety, security, and validity and reliability. To operationalize these principles, we propose forming a GenAI Assurance Council (GAC) that mirrors the IRB's structure. The GAC will evaluate GenAI projects across privacy, accountability, transparency, safety, security, fairness, and validity dimensions. Complementing policy and governance is AI literacy training to support staff understanding of GenAI's ethical implications. An initial training effort for AI Incubator Chat—a GenAI tool deployed at PNNL—showed promising results, underscoring the importance of clear guidelines and user accountability. Collaborative efforts and the dissemination of best practices are also discussed. The proposed GAC model and AI literacy training provide a blueprint for establishing ethical GenAI use and governance, offering practical tools to bridge the gap between ethical principles and real-world applications. The responsible integration of GenAI at PNNL entails a multifaceted approach involving policy development, ethical governance, and AI literacy training. The positive initial feedback and collaborative opportunities position PNNL to lead by example in GenAI's responsible use, reflecting a proactive stance in addressing the ethical, legal, and societal challenges associated with this emerging technology. PNNL's systematic and ethical approach to GenAI offers a model for other institutions to emulate, promoting safe and responsible technological advancements in the AI domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

LLM-Inference-Bench: Inference Benchmarking of Large Language Models on AI Accelerators

Large Language Models (LLMs) have propelled groundbreaking advancements across several domains and are commonly used for text generation applications. However, the computational demands of these complex models pose significant challenges, requiring efficient hardware acceleration. Benchmarking the performance of LLMs across diverse hardware platforms is crucial to understanding their scalability and throughput characteristics. We introduce LLM-Inference-Bench, a comprehensive benchmarking suite to evaluate the hardware inference performance of LLMs. We thoroughly analyze diverse hardware platforms, including GPUs from Nvidia and AMD and specialized AI accelerators, Intel Habana and SambaNova. Our evaluation includes several LLM inference frameworks and models from LLaMA, Mistral, and Qwen families with 7B and 70B parameters. Our benchmarking results reveal the strengths and limitations of various models, hardware platforms, and inference frameworks. We provide an interactive dashboard to help identify configurations for optimal performance for a given hardware platform.

Chitty-Venkata, Krishna Teja↗
DOE OSTI2025

Business Case Analysis for Artificial Intelligence-Large Language Model Technology Integration

AI-assisted processes are expected to enhance operational efficiency and improve decision-making, supporting the long-term economic viability of nuclear power plants. However, detailed business analyses of AI-generated cost savings are rarely performed. Given the recent industry interest in Large Language Model (LLM), the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program has conducted a comprehensive business case analysis of LLM Artificial Intelligence (AI) implementation in nuclear plant engineering workflows. The research employed three complementary business case approaches to evaluate impact of an LLM, using three representative engineering processes as use-cases: Boric Acid Corrosion (BAC) Evaluations, Maintenance Rule Evaluations, and 10 CFR 50.59 Screenings. Through detailed workload analyses and structured interviews, the study quantified significant efficiency improvements ranging from 11% to 59% across these processes. The research further considers how these efficiency gains could translate into tangible reliability improvements through enhanced engineering capacity. Analysis of historical plant trip data indicates that enabling engineers to focus on proactive reliability activities could provide substantial financial benefits through avoided outages, potentially generating greater value than the direct efficiency improvements alone. By documenting successful applications, implementation challenges, and strategic opportunities, this research provides nuclear utilities with a practical framework for evaluating the value of AI technology to support long-term operations through advanced digital technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

chatHPC: Empowering HPC users with large language models

The ever-growing number of pre-trained large language models (LLMs) across scientific domains presents a challenge for application developers. While these models offer vast potential, fine-tuning them with custom data, aligning them for specific tasks, and evaluating their performance remain crucial steps for effective utilization. However, applying these techniques to models with tens of billions of parameters can take days or even weeks on modern workstations, making the cumulative cost of model comparison and evaluation a significant barrier to LLM-based application development. To address this challenge, we introduce an end-to-end pipeline specifically designed for building conversational and programmable AI agents on high performance computing (HPC) platforms. Our comprehensive pipeline encompasses: model pre-training, fine-tuning, web and API service deployment, along with crucial evaluations for lexical coherence, semantic accuracy, hallucination detection, and privacy considerations. Here, we demonstrate our pipeline through the development of chatHPC, a chatbot for HPC question answering and script generation. Leveraging our scalable pipeline, we achieve end-to-end LLM alignment in under an hour on the Frontier supercomputer. We propose a novel self-improved, self-instruction method for instruction set generation, investigate scaling and fine-tuning strategies, and conduct a systematic evaluation of model performance. The established practices within chatHPC will serve as a valuable guidance for future LLM-based application development on HPC platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Roadmap for transforming heterogeneous catalysis with artificial intelligence

Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental and chemical sectors. This promise, however, hinges on overcoming fundamental barriers, including limitations in data availability and quality, challenges in the generalizability and interpretability of data-augmented decisions, and the persistent gap between in silico predictions and experiments. Furthermore, we outline a forward-looking roadmap for deeply integrating AI into heterogeneous catalysis with an AI-ready data ecosystem, multimodal foundation models, and ultimately autonomous laboratories to accelerate the development of next-generation catalytic technologies via AI-empowered human–machine collaboration.

Computational methods↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2025

Advanced Materials & Manufacturing Technology (AMMT): Development of Additive Manufacturing Agnostic Process Parameter Procedure, 316H Stainless Steel Readiness Level Data Sets, and Machine Maintenance Plan

The University of California, Davis is involved in a project to deploy and enhance an artificial intelligence (AI) system for predicting and preventing plasma disruptions on the DIII D tokamak, under the funding from Department of Energy DE-SC0023500 (title: AI/Deep Learning FRNN Software for Prediction & Real-Time Control of DIII-D Plasma Control System (PCS)). The overarching goal is to demonstrate that real-time, AI-guided intervention can proactively modify the plasma state to avoid or mitigate disruptions—a critical challenge for the future of fusion energy.

36 MATERIALS SCIENCE↗
NASA NTRS2000

AI in Space: The Era of Autonomous Space Systems

The development of autonomy capabilities is the key to three vastly important strategic technical challenges facing NASA: the reduction of mission costs, the continuing return of quality science products through limited communications bandwidth, and the launching of a new era of solar system exploration characterized by sustained presence and in-depth scientific studies, including the search for life. Autonomy will benefit future NASA missions by migrating routine, traditionally ground-based functions to the spacecraft, by directly supporting the decoupling of spacecraft from the ground through new operations concepts, by enabling direct links between scientists and the space platforms carrying their instruments of investigation, and by the closing, of planning and control loops onboard, enabling space platforms to directly address uncertainty in the real-time mission context. The talk will survey ongoing, autonomy technology development projects at NASA, many of which have been or will soon be the subject of flight technology experiments, or are already targeted for mission use. The talk will also survey the exciting suite of future NASA space exploration missions, and make the case for the central role of autonomy in achieving the goals of these bold, unprecedented missions: cooperating rovers on the surface of Mars, the search for Earth-like planets around nearby stars, asteroid and comet landers, aerobots in planetary atmospheres, and a series of missions to intriguing Europa, perhaps culminating in a submersible to investigate its putative ocean. Finally, the talk will conclude with some farther-reaching speculations on how to create properties such as long-term survivability and evolvability in future space systems, such that they will be well equipped to extend humanity exploratory presence into the interstellar realm.

Doyle, Richard J.↗
NASA NTRSDate not supplied

Harnessing Artificial Intelligence for Medical Diagnosis and Treatment During Space Exploration Missions

BACKGROUND The medical capabilities necessary for long-duration exploration missions (LDEMs) will differ tremendously from those currently available to crew medical officers (CMOs) on the International Space Station (ISS). Ground support will be more challenging due to distance-related communication delays and data transmission, and resource utilization must be optimized given limited ability for resupply. Clinical decision support systems (CDSSs) can help mitigate these limitations. The recent launch of generative artificial intelligence (AI) tools based upon large language models (LLM) support the creation of a smart assistant for onboard triage, diagnosis, and guided treatment of medical conditions during these missions. The Informing Mission Planning via Analysis of Complex Tradespaces (IMPACT) tool can help predict which clinical problems and outcomes are likely to occur for a design reference mission (DRM) and assist Medical Operations and systems engineering teams in creating a medical system that may optimally mitigate the predicted risks. The purpose of this study was to identify AI tools currently available or in development for the assistive diagnosis and care of medical conditions predicted for an extended duration Lunar mission. METHODS The 119 medical conditions currently built into the IMPACT suite were categorized into systems, and these diagnoses were used as keywords for our literature search. Using PubMed and Google Scholar, we performed a literature survey of AI tools applicable to these conditions. Article inclusion criteria included publication between the years 2017-2023, as the sentinel paper discussing the “selective attention” driving ChatGPT and other generative transformer models was published in June 2017. Where applicable, we reviewed only the top 1000 research articles (based on relevance) for each of the keywords/phrases. AI tools whose training sets were exclusive to a pediatric patient population were excluded. We also excluded any medical diagnostic tools (such as CT, MRI, mass spectrometry) or procedures (such as endoscopy, surgery) that are unlikely to be available during LDEMs due to mass and volume constraints, CMO knowledge, skills, and abilities, and/or inherent procedural risks. RESULTS Our survey highlighted several AI-driven tools for the triage, diagnosis, and management of those medical conditions highlighted by IMPACT. Selected publications for each medical condition were then screened for inclusion within ten systems-based categories including: general diagnostic tools (25), tools to diagnose and manage respiratory (40), dermatologic (34), neurologic (28), auditory and vestibular (30), ophthalmic (34), musculoskeletal (104), infection-associated (92), and gynecologic (19) conditions, as well as tools that could be deployed in the setting of trauma and emergency (34). CONCLUSIONS Numerous AI-driven tools were highlighted within this literature survey, ranging from chatbot assistants that triage knee pain to vision transformer models for diagnosis of ophthalmic conditions using ocular surface images captured with a mobile phone. Remaining challenges include optimizing connectivity and integration of existing and developing systems into the vehicles or habitats. Notably, findings from this survey could help guide the initial design of an all-encompassing, onboard medical AI assistant for use during future LDEMs.

R A Lacinski↗
NASA NTRS2025

Limitations and Feasibility of Mini X-Ray Devices in Space Environments

LIMITATIONS AND FEASIBILITY OF MINI X-RAY DEVICES IN SPACE ENVIRONMENTS As space exploration advances toward long-duration missions, reliable medical diagnostic tools become increasingly critical. The miniature x-ray (XR) technology demonstrations by the Exploration Medical Capability (ExMC) and the Exploration Medical Integrated Product Team (XMIPT) aim to assess the feasibility and utility of miniature XR devices in spaceflight. This abstract explores the limitations of current miniature XR systems, the challenges of training crew members, the potential role of clinical decision support systems (CDSS), and the feasibility of ground-based image interpretation. We also propose the integration of miniature XR into other ExMC efforts aimed at identifying the capabilities and resources needed for future exploration class missions. One of the primary challenges with miniature XR devices is the ability to achieve specific anatomical views, particularly in the confined and weightless conditions of a spacecraft. Operators may struggle to acquire diagnostic-quality images when space is limited for proper patient positioning and the volume of the imaging device. Since space radiation and detector limitations may further impact image quality, the flexibility of the operating procedures of these devices will be critical for their success in space applications. CHALLENGES IN TRAINING CREW TO OPERATE IMAGING DEVICES Training in the skills necessary to acquire diagnostic-quality scans may be a barrier for non-clinician crewmembers. The curriculum developed for crew medical officers (CMOs) will require simplification and adaptation to fit into the highly truncated pre-flight training period. Therefore, hands-on familiarization and simulation, both pre-flight and just-in-time training during missions, will be crucial to ensuring the crew can operate the devices in real-life situations. The ability to adjust acquisition parameters must be simplified or made automatic through exam selections on equipment user interfaces, and subject and operator positioning should be assisted with laser guidance and pictorial guides. POTENTIAL FOR CDSS OR ARTIFICIAL INTELLIGENCE (AI)-ASSISTED CDSS CDSS and AI-assisted CDSS offer significant promise in assisting crew members with limited medical training. These systems could provide real-time feedback on image quality and interpretation, helping to mitigate the risks of human error during space missions. Integrating procedural guidance tools, such as virtual and augmented reality, will support crewmembers in accurately positioning patients and obtaining high-quality images. However, the success of such systems will depend on the development of robust training datasets, integration with spaceflight-rated hardware, and the medical decision-making capabilities of operators. FEASIBILITY OF GROUND INTERPRETATION AND DATA TRANSMISSION Reliance on ground-based interpretation may prove difficult for acute care during exploration class-missions due to delays in transmission with increasing distance from Earth or complete communication blackout periods. In such instances where immediate interpretation for clinical intervention is required, crew must be able to interpret the images independently or utilize AI-based assistance to do so. File sizes for XR exams can also be large if numerous images are acquired and bandwidth constraints may limit data transmissions for both radiography and ultrasound exams. FUTURE WORK AND INTEGRATION INTO THE EVIDENCE LIBRARY Future work proposes integrating miniature XR devices into NASA’s Evidence Library to address medical conditions identified as significant contributors to crew morbidity and mortality. The possibility of combining miniature XR with other imaging modalities, such as ultrasound devices, is also under investigation. In conclusion, while miniature XR technology holds potential for extraterrestrial medical systems, there are significant challenges to overcome. Training, integration of AI tools, dedicated exam protocols for microgravity, and improved data transmission systems will be key to realizing the full benefits of miniature XR technology in space.

A M Nelson↗
DOE OSTI2025

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗
DOE OSTI2024

Safety in Artificial Intelligence: Challenges and Opportunities for the U.S. National Labs and Beyond

This report discusses the importance of the critical and underexplored topic of artificial intelligence (AI) safety, as highlighted during the “Strategy Alignment on AI Safety” workshop convened at Lawrence Livermore National Laboratory (LLNL) in April 2024. Through a summary of keynote talks, panel discussions, and breakout sessions, world-leading AI safety experts from academic, industry, national labs, and government agencies clearly agree on the need for and importance of large-scale investments for research and capabilities in AI safety. With the field innovating at unprecedented rates, there is increasing urgency to develop novel evaluation methodologies that allow full considerations of risks/threats of AI technologies in different domains. Quantitative metrics and effective methodologies that can evaluate and audit the “safeness” of how a given AI technology is trained, deployed, or regulated are, at best, nascent for certain scenarios or, more commonly, nonexistent. This maturation gap presents the possibility of serious threats to national security, and further inaction may have serious consequences. Additionally, the gap between the public’s and research community’s perceptions of AI risks/rewards is significant. While numerous voices from the AI community have expressed concern that the risks could be so high that future AI systems could inflict extinction-level damage to humanity if deployed incorrectly, the public largely is aware only of risk in low-impact scenarios. This discrepancy highlights the crucial need for researchers to articulate to governmental bodies what, why, and when various AI risks matter as part of motivating funding requests. Thus, the call to action for this community is to pursue AI safety as a “Big Science” project on a scale comparable to the Manhattan Project. High risks and high payoffs are on the table, but safe AI is a fast-moving target, and large-scale investments are needed to guide development of this technology in a responsible way. We highlight the need for a multilayered solution combining the development of new methods and algorithmic approaches to mitigate threats with an active participation of the government(s) in setting high industry standards and regulations based on state-of-the-art technology. The U.S. Department of Energy (DOE) national laboratories have served as leading institutions for scientific innovation in the U.S. for more than 70 years. Drawing on their expertise in the AI community and their history of safeguarding critical and sensitive information, and as we look to the future, national labs are the best choice for evaluating and safeguarding AI technologies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Outcomes of HPC User Support using a Science Gateway AI Assistant

High Performance Computing (HPC) is a vital resource for nuclear energy research, facilitating advanced simulations and complex modeling of the quantification and qualification of advanced reactor technology. However, a common gap in knowledge exists around utilizing HPC systems, particularly for nuclear energy researchers unfamiliar with specific HPC systems. A researcher may be well-versed in using one HPC system and understanding its associated processes. Yet, they might struggle when faced with a different HPC system and its unique processes. HPC support staff play a crucial role in addressing these challenges by providing educational resources and assisting users. However, they also face the challenge of maintaining these systems and ensuring they run efficiently for all users, a responsibility that can be challenging to scale effectively with the increasing demand and expansion of HPC systems. This paper addresses this knowledge gap with an artificial intelligence (AI) assistant that offers on-demand, site-specific HPC support for researchers. Idaho National Laboratory (INL) has deployed an AI assistant that is intended to supplement expert HPC support staff and assist nuclear energy researchers. This paper reports on a four-and-a-half-month study evaluating the integration of an AI assistant within a science gateway, with the goal of enhancing existing HPC support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory

We have recently demonstrated the ability of using self-driving laboratories for AI-driven searches of organic emitters for solid-state lasing devices. Our past workflow featured solubility challenges for such large molecular moieties. In this next-generation study, we return to the drawing board to explore a family of com-pounds that are much solution processable and composed of a set of electronic cores that provide a broader color response. Out of 252 potential candidates,and with guidance from DFT calculations, we selectively perform a compre-hensive study exploring 51 fluorene-based A-B-A type organic laser oligomers, armed with our self-driving lab. The candidates range from simple hydrocarbon molecules to complex hetero atom-mixed molecules. As a result of this study, we highlight diketopyrrolopyrrole and benzodiazole derivatives for their largely red-shifted emissions. Furthermore, we investigate the effect of color change aris-ing from hetero atom permutation, fluorine addition, thiophene coupling, and a combination of fluorine addition and thiophene coupling. Amplified spontaneous emission (ASE) measurements in the solid state further corroborate the lasing potential of selected candidates, reinforcing their suitability for future device applications. The computational study with density functional theory confirms the experimental results.

fluorescence↗
DOE OSTI2024

Nuclear Quadrupole Resonance for Substance Detection

This review paper provides a comprehensive overview of recent advances in nuclear quadrupole resonance (NQR) spectroscopy for substance detection, highlighting its principles, methodologies, and applications. The paper elucidates the fundamental physics underlying NQR spectroscopy, emphasizing the interaction between nuclear quadrupole moments and electric field gradients. It explores the various experimental techniques and instrumentation developments that have enabled the sensitive detection and precise characterization of substances containing quadrupolar nuclei. A significant portion of the survey is dedicated to discussing the diverse applications of NQR spectroscopy, including the detection of explosives, drug pharmaceuticals, and material authentication. Furthermore, the survey examines the challenges and limitations associated with NQR spectroscopy, including issues related to signal-to-noise ratio (SNR), temperature dependency, and substance restrictions. Strategies to overcome these challenges are discussed, offering insights into the future directions of NQR spectroscopy research that includes artificial intelligence (AI), internet of things (IoT) integration, incorporating a cloud database for NQR parameter storage, and multi-modal analysis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗