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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Optimizing Geospatial Assessments for Nuclear Safeguards Applications with Large Language Models

A multidisciplinary team at Argonne National Laboratory evaluated the ability of large language models (LLMs) to identify geographic locations from open-source text and assessed post-processing measures to strengthen the reliability of those extractions in support of international nuclear safeguards. The study focused on addressing challenges such as toponym ambiguity, imprecise descriptions, and misinformation, which often undermine the accuracy of LLM-derived geospatial assessments. By integrating authoritative geospatial datasets, employing rigorous validation techniques, and leveraging human-in-the-loop processes, the project aimed to enhance the precision, transparency, and reproducibility of geospatial localization workflows. The findings demonstrate that while LLMs exhibit significant potential for accelerating geospatial analysis, their outputs require systematic grounding and verification to ensure reliability in high-stakes applications. This work contributes to the broader field of geospatial intelligence and supports strategic objectives of international organizations such as the International Atomic Energy Agency (IAEA) and the U.S. Department of Energy (DOE).

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Scalable workflow for evaluating and optimizing large language models

This work describes the improved workflow for evaluating open-source large language models (LLMs) for trustworthiness. The workflow facilitates the acquisition of LLMs, the generation of LLM responses, and the evaluation of the responses for their trustworthiness. As a use case, the workflow is employed to evaluate dense, quantized, and pruned Meta Llama3.1 LLMs for their truthfulness. The outcome of the project could set the stage for understanding and developing trustworthy models in the future projects.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2010

Language Model Combination and Adaptation Using Weighted Finite State Transducers

In speech recognition systems language model (LMs) are often constructed by training and combining multiple n-gram models. They can be either used to represent different genres or tasks found in diverse text sources, or capture stochastic properties of different linguistic symbol sequences, for example, syllables and words. Unsupervised LM adaption may also be used to further improve robustness to varying styles or tasks. When using these techniques, extensive software changes are often required. In this paper an alternative and more general approach based on weighted finite state transducers (WFSTs) is investigated for LM combination and adaptation. As it is entirely based on well-defined WFST operations, minimum change to decoding tools is needed. A wide range of LM combination configurations can be flexibly supported. An efficient on-the-fly WFST decoding algorithm is also proposed. Significant error rate gains of 7.3% relative were obtained on a state-of-the-art broadcast audio recognition task using a history dependently adapted multi-level LM modelling both syllable and word sequences

Liu, X.↗

DOE OSTI2024

SCITUNE: Aligning Large Language Models with Human-Curated Scientific Multimodal Instructions

Instruction finetuning is a popular paradigm to align large language models (LLM) with human intent. Despite its popularity, this idea is less explored in improving the LLMs to align existing foundation models with scientific disciplines, concepts and goals. In this work, we present SciTune as a tuning framework to improve the ability of LLMs to follow scientific multimodal instructions. To test our methodology, we use a human-generated scientific instruction tuning dataset and train a large multimodal model LLaMA-SciTune that connects a vision encoder and LLM for science-focused visual and language understanding. LLaMA-SciTune significantly outperforms the state-of-the-art models in the generated figure types and captions in multiple scientific multimodal benchmarks. In comparison to the models that are fine-tuned with machine generated data only, LLaMA-SciTune surpasses human performance on average and in many sub-categories on the ScienceQA benchmark.

• Artificial intelligence (AI) / machine learning ↗

NASA NTRS2022

FPP: A Modeling Language for F Prime

We present F Prime Prime (FPP), a new open-source modeling language for F Prime. F Prime is an open-source flight software framework developed at JPL and deployed, among other places, on the Mars helicopter Ingenuity. FPP provides a convenient way to model the architectural elements of an F Prime application, e.g., components, ports, and their connections. It has a succinct and readable syntax, a well- defined semantics, and robust error checking and reporting. The FPP tool suite, written in Scala, analyzes FPP models, reports errors, and translates correct FPP models to a combination of XML and C++. Existing F Prime tools translate the XML to a partial implementation in C++, to be completed by the developers. The model elements have clean interfaces and are highly reusable. An accompanying visualization tool constructs diagrams of components and connections that FSW developers can use to understand and communicate their designs, for ex- ample at reviews. We discuss the design and implementation of FPP and the integration of FPP into F Prime. We also discuss our experience using FPP to construct F Prime models. Finally, we discuss our plans for future work, including improved code generation, improved visualization, and more advanced analysis capabilities.

Starch, Michael D.↗

DOE OSTI2025

Leveraging Large Language Models for Real-World Data Evidence: A Framework for Automated Treatment Extraction and Data Harmonization

Background: The ability to comprehensively collect treatment information from cancer patient medical records would enable studies to evaluate real-world benefits and risks tied to specific treatments. Currently, it is difficult to system- atically collect high-quality treatment information because it is often stored in unstructured text. Manually extracting and standardizing drug and regimen data is time-intensive. Recent advances in large language models (LLMs) offer a potential solution for automated extraction of structured treatment information from clinical text. Objective: This study systematically evaluates the utility of four LLMs from the Llama family for automated extraction of oncology treatment information from clinical text. This information can guide researchers using cancer registry data to provide insights into cancer care and outcomes beyond clinical trials. Methods: Four instruction-tuned Llama models with varying parameter counts (1B, 3B, 8B, and 70B) were evaluated for their ability to extract treatment information from clinical documents. A unified oncology knowledge base integrating seven major public data sources was developed to standardize and normalize extracted entities—a critical step for harmonizing data from diverse sources. Extracted treatment data were compared against expert-annotated ground truth. Model performance was assessed using accuracy metrics (Precision, Recall, F1-Score) and opera- tional feasibility metrics, including processing speed and structural compliance of the output. Results: A strong positive correlation was observed between model size and extraction accuracy. F1-score improved from 0.609 for the 1B model to 0.710 (3B), 0.807 (8B), and 0.828 (70B). While larger models demonstrated superior accuracy and compliance, they incurred higher computational costs. The modest performance difference between 8B and 70B suggests diminishing returns with increasing model size. Conclusions: LLMs represent a viable technology for automating oncology treatment extraction. The 8B-parameter model emerged as a highly effective option, balancing high accuracy and computational efficiency. Selecting an appropriate LLM for deployment in cancer registries involves a trade-off between desired accuracy and available operational resources. Harmonizing extracted entities with the oncology knowledge base facilitates standardized integration into common data models, enhancing data quality for real-world evidence analyses.

artificial intelligence↗

NASA NTRS2024

Enhancing Metal Additive Manufacturing Training with the Advanced Vision Language Model: A Pathway to Immersive Augmented Reality Training for Non-Experts

This paper introduces an innovative training system for the Renishaw AM400 metal printer, leveraging the synergy of the advanced Vision Language Model (VLM) with Augmented Reality (AR) within the Digital Twins (DT) framework. Aimed at overcoming the limitations of conventional training methods in metal additive manufacturing (AM), our system integrates AR to provide an immersive learning environment, enhancing the real-world experience with interactive digital overlays. The core of the system lies in its use of VLM, which, pre-trained on diverse datasets, excels in processing multi-modal data, thereby offering nuanced and contextually relevant guidance for trainees. Key experiments demonstrate the system’s effectiveness, particularly highlighting the usage of VLM as an Artificial Intelligence (AI) agent to integrate external tools like YOLO-v7 for valve state classification and CRAFT for control panel text recognition. This approach significantly improves recognition accuracy, operational understanding, and human–machine interaction, especially for non-expert users, making complex metal AM operations more accessible. The research not only showcases the potential of AR and VLM in industrial training but also sets a new standard for smart manufacturing practices, indicating broader applications in various industrial domains.

Metal additive manufacturing↗

DOE OSTI2025

Evaluating Economic Impact: An Investment Tool for Large Language Model Integration in Workweek Management

This paper explores the development and application of an investment tool designed to quantify the costs and potential savings associated with integrating large language models (LLMs) into work week management optimization (WMO) within the nuclear industry. LLMs, with their advanced natural language processing capabilities, can significantly enhance various aspects of work management, such as problem identification, prioritization, planning, scheduling, information retrieval, and information summary. Our investment tool focuses on evaluating the return on investment (ROI) for LLM applications in WMO by considering four pivotal decision factors: model selection, application, user training, and hosting options. This paper details the development and implementation of the ROI model and illustrates its application through multiple case studies, analyzing the impact of different variables, such as work time saved, number of requests, and model performance, on the computed ROI over two years. The computed ROI is also compared over different hosting solutions. Our findings indicate that ROI increases with enhanced work time savings and optimal request load but can decline with high request volumes or increased model costs. This model aids decision-makers in the nuclear industry by providing a structured approach to assessing the economic viability and potential savings from integrating LLMs into WMO processes.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Evaluating Economic Impact: An Investment Tool for Large Language Model Integration in Workweek Management

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2026

Agentic framework for programmatic crystal structure generation using a fine-tuned worker–supervisor large language model

Platinum group metals (PGMs) underpin many catalytic technologies but face severe supply constraints, motivating the search for alternative materials and computational methods to accelerate discovery. While atomistic simulation tools such as Pymatgen and ASE have streamlined structure manipulation, they require detailed inputs, limiting accessibility for experimentalists and slowing early-stage exploration. Here, in this study, we present an AI-driven agentic framework that orchestrates worker–supervisor large language models (LLMs). The worker translates natural-language prompts of varying abstraction into valid crystallographic structures using a compact LLM fine-tuned with low-rank adaptation on a curated text–code–CIF dataset, emphasizing energy-efficient training. Benchmarking against the baseline CodeGen-350M-mono model shows that fine-tuning reduces hallucination rates from 100% to as low as 5% and improves structural match accuracy to up to 82% for fully specified inputs. Accuracy declines with decreasing prompt detail but remains nontrivial even when only stoichiometry and space group are provided, underscoring the LLM’s capacity for crystallographic inference. The supervisor Claude LLM evaluates the outputs and triggers iterative refinement through the worker’s built-in structure manipulation capabilities (e.g., supercell scaling, strain, vacancy, and substitution operations). We further demonstrate use cases for technologically relevant catalysts, including IrO 2 , pyrochlore Pb 2 Ir 2 O 7 , Ni 2 FeO 4 , and Ni 3 Mo, where the framework generates physically consistent structures that can be refined via geometry optimization. This work introduces a low-energy, language-driven pathway for integrating human and machine intelligence in materials design, paving the way for AI-assisted synthesis planning and high-throughput screening of complex oxides.

AI agent↗

DOE OSTI2026

Systematic benchmarking demonstrates large language models have not reached the diagnostic accuracy of traditional rare-disease decision support tools

Large language models (LLMs) show promise in supporting differential diagnosis, but their performance is challenging to evaluate due to the unstructured nature of their responses, and their accuracy compared to existing diagnostic tools is not well characterized. To assess the current capabilities of LLMs to diagnose genetic diseases, we benchmarked these models on 5213 previously published case reports using the Phenopacket Schema, the Human Phenotype Ontology and Mondo disease ontology. Prompts generated from each phenopacket were sent to seven LLMs, including four generalist models and three LLMs specialized for medical applications. The same phenopackets were used as input to a widely used diagnostic tool, Exomiser, in phenotype-only mode. The best LLM ranked the correct diagnosis first in 23.6% of cases, whereas Exomiser did so in 35.5% of cases. While the performance of LLMs for supporting differential diagnosis has been improving, it has not reached the level of commonly used traditional bioinformatics tools. Future research is needed to determine the best approach to incorporate LLMs into diagnostic pipelines.

Reese, Justin T. [Lawrence Berkeley National Labor↗

DOE OSTI2025

Exploring Large Language Model Agents in Cybersecurity: A Literature Review with Experiments

The accelerated development and integration of large language model (LLM) agents have led researchers and developers to explore their effectiveness in cybersecurity, specifically with penetration testing (pentesting). Recent research efforts have attempted to use LLM agents to automate the process of pentesting because of the cost and time requirements that are required to perform a manual review. However, not all of the tools perform as expected. This paper reviews some of the newest and most popular autonomous pentesting frameworks, highlighting the capabilities and limitations of each one with the goal of providing the components needed to successfully and effectively build an autonomous pentesting agent in the future.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Cross-domain digital twin architecture for predictive maintenance via machine learning and Large Language Models

This research introduces a comprehensive framework for creating and deploying a digital twin platform for continuous monitoring and predictive maintenance within industrial settings. Through utilizing advanced technologies, including Unreal Engine 5, Unity 3D, the Message Queue Telemetry Transport protocol, Random Forest machine learning algorithms, and Large Language Models (LLMs), we establish a platform that digitally reproduces physical equipment and translates digital controls into real-world actions. This facilitates preventive maintenance approaches and improves operational effectiveness. The digital twin platform gathers sensor data from operational equipment, analyzes it using machine learning, and delivers practical insights to prevent potential malfunctions and enhance equipment performance. Furthermore, the incorporation of a web portal enables efficient monitoring and access to historical data, educational materials, and equipment status information. Preliminary findings indicate that digital twins can transform industrial equipment management and maintenance methodologies.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Developing and Testing a Common Space Systems Ontology using the Ontological Modeling Language

This paper describes the development and testing of the initial version of a common space systems ontology (CoSSO) for use by the Advanced Concepts Office (ACO) at NASA's Marshall Space Flight Center. The ontology provides a shared conceptualization of concepts of interest to the ACO for modeling aerospace systems concepts in a pre-phase A context to aid with the transition to a more model-based paradigm. The ontological concepts and relations, as well as the anticipated use cases, were developed through interactions with the relevant subject matter experts at the ACO and implemented in the Ontological Modeling Language (OML). The ontology builds on the Basic Formal Ontology (BFO) and the Common Core Ontologies (CCO). While most of the ontology is still in the initial stages, an Environmental Control and Life Support System (ECLSS) ontology is being built on top of the main CoSSO and heavily developed as a proof of concept. The ECLSS ontology is designed with different use cases in mind, namely predicting and diagnosing errors in ECLS systems on long-duration missions, with a focus on the Four-Bed CO$_2$ carbon dioxide scrubber currently on board the ISS. The ECLSS ontology is being developed in a similar manner to the CoSSO, and designed to be compatible with it. The current state of both ontologies is presented and discussed, along with plans for future development and testing.

Conceptual Design↗

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

ChatGPT and Other Large Language Models for Cybersecurity of Smart Grid Applications

Cybersecurity breaches targeting electrical substations constitute a significant threat to the integrity of the power grid, necessitating comprehensive defense and mitigation strategies. Any anomaly in information and communication technology (ICT) should be detected for secure communications between devices in digital substations. This paper proposes large language models (LLMs), e.g., ChatGPT, for the cybersecurity of IEC 61850-based communications. Multi-cast messages such as generic object oriented system events (GOOSE) and sampled values (SV) are used for case studies. The proposed LLM-based cybersecurity framework includes, for the first time, data pre-processing of communication systems and human-in-the-loop (HITL) training (considering the cybersecurity guidelines recommended by humans). The results show a comparative analysis of detected anomaly data carried out based on the performance evaluation metrics for different LLMs. A hardware-in-the-loop (HIL) testbed is used to generate and extract a dataset of IEC 61850 communications.

ChatGPT↗

NASA NTRS2009

Modeling Languages Refine Vehicle Design

Cincinnati, Ohio s TechnoSoft Inc. is a leading provider of object-oriented modeling and simulation technology used for commercial and defense applications. With funding from Small Business Innovation Research (SBIR) contracts issued by Langley Research Center, the company continued development on its adaptive modeling language, or AML, originally created for the U.S. Air Force. TechnoSoft then created what is now known as its Integrated Design and Engineering Analysis Environment, or IDEA, which can be used to design a variety of vehicles and machinery. IDEA's customers include clients in green industries, such as designers for power plant exhaust filtration systems and wind turbines.

Source record↗