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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

MADA: Multi-Agent Design Assistant

MADA (Multi-Agent Design Assistant) is a Large Language Model (LLM) powered multi-agent framework that coordinates specialized agents for complex design workflows. The system was designed for HPC workflows with the following agents in mind: 1) A Job Management Agent (JMA) launches and manages ensemble simulations on HPC systems, 2) a Geometry Agent (GA) generates meshes, and 3) an Inverse Design Agent (IDA) proposes new designs informed by simulation outcomes. Our framework reduces cumbersome manual workflow setup, and enables automated design exploration at scale. However, the software also enables users to rapidly create new multi-agent systems. Simply define new agents in a configuration file, giving each their own set of tools (via MCP), and then chat and prompt your new multi-agent system. Is

Gunnarson, BrianS [Lawrence Livermore National Lab↗
DOE OSTI2025

The Artificial Intelligence Ontology: LLM-Assisted Construction of AI Concept Hierarchies

The Artificial Intelligence Ontology (AIO) is a systematization of artificial intelligence (AI) concepts, methodologies, and their interrelations. Developed via manual curation, with the additional assistance of large language models (LLMs), AIO aims to address the rapidly evolving landscape of AI by providing a comprehensive framework that encompasses both technical and ethical aspects of AI technologies. The primary audience for AIO includes AI researchers, developers, and educators seeking standardized terminology and concepts within the AI domain. We use the term “branches” for classes, and their subclasses, in our ontology that are subclasses of owl:Thing. AIO contains eight branches: Bias, Layer, Machine Learning Task, Mathematical Function, Model, Network, Preprocessing, and Training Strategy, each designed to support the modular composition of AI methods and facilitate a deeper understanding of deep learning architectures and ethical considerations in AI. AIO uses the Ontology Development Kit (ODK) for its creation and maintenance, with its content being more easily updated through AI-driven curation support. This approach not only ensures the ontology's relevance amidst the fast-paced advancements in AI but also significantly enhances its utility for researchers, developers, and educators by simplifying the integration of new AI concepts and methodologies. The ontology's utility is demonstrated through the annotation of AI methods data in a catalog of AI research publications and the integration into the BioPortal ontology resource, highlighting its potential for cross-disciplinary research. The AIO ontology is open source and is available on GitHub ( https://w3id.org/aio/ ) and BioPortal ( https://bioportal.bioontology.org/ontologies/AIO ).

Joachimiak, Marcin P. [Biosystems Data Science Dep↗
DOE OSTI2026

Data for A Generalized Platform for Artificial Intelligence-powered Autonomous Protein Engineering

Proteins are the molecular machines of life with numerous applications in energy, health, and sustainability. However, engineering proteins with desired functions for practical applications remains slow, expensive, and specialist-dependent. Here we report a generally applicable platform for autonomous enzyme engineering that integrates machine learning and large language models with biofoundry automation to eliminate the need for human intervention, judgement, and domain expertise. Requiring only an input protein sequence and a quantifiable way to measure fitness, this automated platform can be applied to engineer a wide array of proteins. As a proof of concept, we engineer Arabidopsis thaliana halide methyltransferase (AtHMT) for a 90-foldimprovement in substrate preference and 16-fold improvement in ethyl-transferase activity, along with developing a Yersinia mollaretii phytase (YmPhytase) variant with 26-fold improvement in activity at neutral pH. This is accomplished in four rounds over 4 weeks, while requiring construction and characterization of fewer than 500 variants for each enzyme. This platform for autonomous experimentation paves the way for rapid advancements across diverse industries, from medicine and biotechnology to renewable energy and sustainable chemistry.

AI/ML↗
DOE OSTI2024

Assessing the evolution of research topics in a biological field using plant science as an example

Scientific advances due to conceptual or technological innovations can be revealed by examining how research topics have evolved. But such topical evolution is difficult to uncover and quantify because of the large body of literature and the need for expert knowledge in a wide range of areas in a field. Using plant biology as an example, we used machine learning and language models to classify plant science citations into topics representing interconnected, evolving subfields. The changes in prevalence of topical records over the last 50 years reflect shifts in major research trends and recent radiation of new topics, as well as turnover of model species and vastly different plant science research trajectories among countries. Our approaches readily summarize the topical diversity and evolution of a scientific field with hundreds of thousands of relevant papers, and they can be applied broadly to other fields.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

LLM integration into EPICS

The utilization of large language models (LLMs) such as ChatGPT has seen a remarkable increase in various fields over the past few years. These models have demonstrated their versatility and capability in understanding and generating human-like text, making them invaluable tools in numerous applications. In this project, we explore the integration of a LLM into the Experimental Physics and Industrial Control System (EPICS). The primary focus of this integration is to employ the LLM for advanced image processing and spatial analysis on images obtained from the beamlines. By leveraging the capabilities of the LLM, we aim to enhance the accuracy and efficiency of image interpretation, enabling more precise data analysis and decision-making within the EPICS framework. This integration not only showcases the potential of LLMs in scientific and industrial applications but also sets the stage for future advancements in automated control systems.

Adams, Ethan↗
DOE OSTI2024

From Text to Maps: LLM-Driven Extraction and Geotagging of Epidemiological Data

Epidemiological datasets are essential for public health analysis and decision-making, yet they remain scarce and often difficult to compile due to inconsistent data formats, language barriers, and evolving political boundaries. Traditional methods of creating such datasets involve extensive manual effort and are prone to errors in accurate location extraction. To address these challenges, we propose utilizing large language models (LLMs) to automate the extraction and geotagging of epidemiological data from textual documents. Our approach significantly reduces the manual effort required, limiting human intervention to validating a subset of records against text snippets and verifying the geotagging reasoning, as opposed to reviewing multiple entire documents manually to extract, clean, and geotag. Additionally, the LLMs identify information often overlooked by human annotators, further enhancing the dataset’s completeness. Our findings demonstrate that LLMs can be effectively used to semi-automate the extraction and geotagging of epidemiological data, offering several key advantages: (1) comprehensive information extraction with minimal risk of missing critical details; (2) minimal human intervention; (3) higher-resolution data with more precise geotagging; and (4) significantly reduced resource demands compared to traditional methods.

Harrod, Karly↗
DOE OSTI2026

XMark: Reliable Multi-Bit Watermarking for LLM-Generated Texts

Multi-bit watermarking has emerged as a promising solution for embedding imperceptible binary messages into Large Language Model (LLM)-generated text, enabling reliable attribution and tracing of malicious usage of LLMs. Despite recent progress, existing methods still face key limitations: some become computationally infeasible for large messages, while others suffer from a poor trade-off between text quality and decoding accuracy. Moreover, the decoding accuracy of existing methods drops significantly when the number of tokens in the generated text is limited, a condition that frequently arises in practical usage. To address these challenges, we propose XMark, a novel method for encoding and decoding binary messages in LLM-generated texts. The unique design of XMark’s encoder produces a less distorted logit distribution for watermarked token generation, preserving text quality, and also enables its tailored decoder to reliably recover the encoded message with limited tokens. Extensive experiments across diverse downstream tasks show that XMark significantly improves decoding accuracy while preserving the quality of watermarked text, outperforming prior methods. The code will be made publicly available upon acceptance.

Xu, Jiahao [University of Nevada, Reno]↗
DOE OSTI2024

Defining Safe and Efficient Interconnection Policies for Energy Storage and Solar + Storage to Improve Integration and Reduce Costs

Energy storage has a unique and pivotal role to play in the transition to a low-carbon economy because it can help the electric grid accommodate more renewable energy. However, a number of barriers currently impede the process of connecting energy storage systems to the distribution grid. The Toolkit and Guidance for the Interconnection of Energy Storage and Solar-Plus-Storage (the “BATRIES Toolkit”), which is the publication subject to this Final Technical / Scientific Report, provides vetted solutions to eight regulatory and technical barriers to the interconnection of standalone storage and solar-plus-storage systems (referred to as “energy storage”) to the distribution grid. These recommendations are based on over a year of research and analysis by utility and industry experts. The BATRIES Toolkit also includes model language that utilities and utility regulators can use to update state interconnection rules to reduce the costs and time to safely interconnect energy storage and solar-plus-storage systems. The solutions are nationally applicable and can be applied in diverse states and markets across the U.S.

14 SOLAR ENERGY↗
DOE OSTI2023

“Shoulda, Coulda, Woulda”: Conceptualizing the Differences in Trust Between Human-Human Teaming and Human-Machine Teaming

Intelligent decision support systems (IDSSs) are machine teammates designed to facilitate better human decision-making in high-consequence domains such as health care, power grid operations, and fraud detection. IDSSs identify patterns in datasets and provide intelligent decision-making recommendations to human teammates. However, previous research indicates that humans often trust IDSS recommendations less than the recommendations from their human teammates, even when the machine teammate is more accurate. To conceptualize why trust differs, we review the literature surrounding trust, error, and predictability. Then, we compile and compare participant trust ratings and decision-making in an abridged systematic review of previous studies manipulating teammate type, error rate, and error type. Finally, we conduct a content analysis of participants’ qualitative responses to trust queries from a survey on generative language models. Results suggest that humans may trust IDSS teammates less than other human teammates because of differences in (1) interaction complexity, (2) blame attribution, and (3) swift trust. We conclude that human factors practitioners should collaborate with data scientists and domain experts to build and maintain trust in IDSSs by anthropomorphizing algorithms, matching mental models, and considering individual differences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Complete Evaluation on Advanced Reactor Machine Learning Subversion Attacks (Final)

Navigating through the world of Artificial Intelligence (AI) in nuclear reactors and their Instrumentation and Control (I&C) systems demands a careful, deliberate journey. AI’s capability to manage massive datasets and streamline control systems has indeed carved out a significant role in various sectors, including nuclear energy. However, while AI, and particularly Large Language Models (LLMs), bring a lot to the table in terms of operational efficiency and anomaly detection, they also expose the sector to a new breed of cybersecurity threats, like Inference Attacks, Adversarial Attacks, and Trojan Attacks. This guide is designed to be a straightforward manual, diving deep into the intertwining worlds of AI and cybersecurity within nuclear reactors, and tailoring insights for three crucial audiences: I&C Vendors/Developers, Nuclear Regulators, and Nuclear Reactor Operators and Cyber Defense Teams. (1) Section 2, directed at I&C Vendors/Developers, will provide a clear and focused look at several cybersecurity attacks, offering practical recommendations and detailed scenarios related to AI cybersecurity. This section isn’t just about identifying problems but also about giving solid, usable solutions. (2) Section 3, meant for Nuclear Regulators, gets straight to the point about regulations, policy suggestions, and guidelines that are needed to lay down a robust, secure, and ethical foundation for the application of AI in nuclear operations. The focus is on making sure that everything adheres to international standards and laws while being practicable and clear-cut. (3) Section 4, aimed at Nuclear Reactor Operators and Cyber Defense Teams, offers an exhaustive exploration and technical reports, with clear recommendations and scenario analyses vital to protect operational environments and guarantee the secure application of AI in nuclear reactor operations. The goal is simple: as we step into an era where AI becomes a fundamental element of our technological and energy infrastructures, this guide is here to act as a clear, direct handbook, ensuring that AI is implemented within the nuclear sector in a manner that is secure, responsible, and practical. It’s about striking a balance – optimizing the undeniable benefits offered by AI while securing and shielding against potential cyber threats as we move through this new and complex landscape.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Memcomputing the Spectrum of Correlated Quantum Systems

The goals and objectives of the grant DE‐SC0020892 were to apply a new computing paradigm, MemComputing, to efficiently simulate properties of correlated quantum systems. The method has been applied to a wide set of problems ranging from quantum state tomography to finding the ground state of correlated systems. In all cases, substantial advantages compared to state-of-the-art approaches have been obtained. The project has also led to the suggestion of the transformer architecture (used nowadays in large-language models) as an efficient quantum state representation, and a better understanding of the role of memory in the generation of long-range order in neural networks. This grant has supported the work of a PhD student, inspired a new class on unconventional computing taught at the University of California, San Diego and has generated several peer-reviewed papers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Assurance of Reasoning Enabled Systems (ARES)

ARES was in part motivated by the determination of President’s Council of Advisors on Science and Technology (PCAST) on May 13th, 2023 that published a set of inquiries: In an era in which convincing images, audio, and text can be generated with ease on a massive scale, how can we ensure reliable access to verifiable, trustworthy information? How can we be certain that a particular piece of media is genuinely from the claimed source? What technologies, policies, and infrastructure can be developed to detect and counter AI-generated disinformation? In an effort to automatically analyze and patch/optimize code the work in this report describes various neural Machine Learning (ML) analysis engine implementations to assist in situations where source code is deficient or completely lacking to decompile (lift) binary code to ’C’. The goal is to gradually reduce human intervention. To this end, two Large Language Model (LLM) variants (Code LLama 2, LLama 3.1 and Starcoder1, Starcoder 2) where finetuned with ’before/after’ code pairs on the OpenBLAS library. LLama trained on the lowering process, Starcoder trained on the lifting process with National Security Agency’s (NSA) open-source Ghidra decompiler assist. The inferencing test results indicate correctness for only very short sequences for Starcoder 2. Moving forward, the experiments conclude with a set of recommendations of required resources and technologies

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Demonstration and Evaluation of Explainable and Trustworthy Predictive Technology for Condition-based Maintenance

The domestic nuclear power plant (NPP) fleet has historically relied on labor-intensive and time-consuming predictive maintenance (PdM) programs, thus driving up operation and maintenance (O&M) costs to achieve high-capacity factors. Artificial intelligence (AI) and machine-learning (ML) can help simplify complex problems such as diagnosing equipment degradation to enable more effective decision-making efforts. The benefits of AI will be felt through more efficient plant O&M, improved work processes, and better integration of people and technology. Together, these benefits hold the promise to make nuclear power more sustainable by reducing O&M costs while improving employee engagement. While AI and ML technologies hold significant promise for the nuclear industry, there are challenges or barriers to their adoption. Explainability and trustworthiness of AI are two salient challenges that need to be addressed for wider deployment of these technologies in NPPs. This research focuses specifically on addressing the explainability and trustworthiness of AI technologies to advance the human, technical, and organization (HTO) readiness levels in adopting a risk-informed PdM strategy at commercial NPPs. In addition, this approach can be adapted to enhance the acceptability of AI in other nuclear applications with a few application-specific modifications. The technical approach ensuring wider adoption of AI technologies was developed by Idaho National Laboratory (INL)—in collaboration with Public Service Enterprise Group (PSEG), Nuclear, LLC—by utilizing the circulating water system (CWS) at two PSEG-owned plant sites for demonstration. Focused user studies were performed in collaboration with subject matter experts (SMEs) from PSEG and other nuclear domains to enhance human and organization readiness by building trust in AI-informed technologies. VIsualization for PrEdictive maintenance Recommendation (VIPER)—a Battelle Energy Alliance, LLC, copyrighted software—was developed and expanded to provide a user-centric visualization by incorporating inputs from the collaborating utility, human factors engineering guidelines, and data analysts. The VIPER software enables users, who may be unfamiliar with ML in general, to be interactively engaged by asking technical questions about PdM, work orders, diagnosis results and their confidence levels, the kind of data being used, and the types of ML algorithms employed. This interactive engagement enhances explainability and builds trust. One of the enabling accomplishments was the integration of large language models (LLMs), both text-based and vision-based, in the VIPER software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Retrieval Augmented Generation for Robust Cyber Defense

In cybersecurity, the ability to efficiently analyze and respond to vulnerabilities, weaknesses, attack patterns, and threat tactics is critical for effective defense strategies. With the increasing complexity and volume of cybersecurity data, traditional methods of querying and retrieving information are often inadequate. To address this challenge, we implemented Retrieval-Augmented Generation (RAG) systems—CyRAG and GraphCyRAG—that integrate large language models (LLMs) with both structured data from relational databases and knowledge graphs such as Neo4j. CyRAG is designed to handle structured data, focusing on CVE (Common Vulnerabilities and Exposures) and CWE (Common Weakness Enumeration) entities to generate accurate and context-rich responses. In contrast, GraphCyRAG leverages Neo4j knowledge graphs to retrieve interconnected information from CVE, CWE, CAPEC (Common Attack Pattern Enumeration and Classification), and ATT&CK (Adversarial Tactics, Techniques, and Common Knowledge) datasets. By utilizing Neo4j’s graph-based framework, GraphCyRAG enables deeper traversal of relationships between vulnerabilities and attack patterns, providing cybersecurity analysts with more comprehensive insights into potential attack vectors and mitigation strategies. Our preliminary results demonstrate that integrating knowledge graphs with RAG significantly enhances both the accuracy and depth of threat analysis, allowing for the retrieval of dynamic, real-time data and the generation of contextually aware responses. This approach helps analysts uncover hidden relationships between cyber entities, predict exploit paths, and prioritize mitigation efforts effectively. The integration of RAG with cybersecurity knowledge graphs represents a significant advancement in cybersecurity threat intelligence, enabling more informed decision-making and stronger defense strategies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

LUCID Thrust 1 - Dataset Identification and Biodata Catalog Creation

The LUCID DOE consortium, part of the Department of Energy’s Biological and Environmental Research (BER) program, advances Low Dose Radiation (LDR) research through multidisciplinary efforts across seven key thrusts. This document focuses on Thrust 1, which centers on the creation of curated multimodal population health datasets and supports broader efforts within the LUCID program, including AI-based hypothesis generation, experimental design, and the study of LDR-induced health risks. Specifically, it describes the identification and cataloging of Thrust 1’s curated LDR datasets and biodata, emphasizing their critical role in supporting various research thrusts within the consortium, with potential applications in healthcare and public policy. In addition, the document includes an evaluation of three Large Language Models (LLMs)—GPT-4, SOLAR-10B, and Mixtral-8x7B—based on their ability to extract features from 25 LDR studies. The results indicate that GPT-4 performed the best, while Mixtral-8x7B demonstrated limited knowledge. Overall, this work advances understanding in radiation protection, risk assessment, and medical treatments, while providing valuable resources for researchers, educators, and policymakers.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2025

Verifying LLM generative agents reflect human behavior in contested information environments to effectively simulate disinformation campaigns (Proteus)

Disinformation poses a significant and evolving threat to today’s online environment. Individuals encounter challenges in detecting disinformation, subsequently influencing their behavior and decision-making processes. Our research examines the potential use of large language model (LLM) generative agents (LGAs) to replicate human behavior to better understand how disinformation is spread in online environments. Using human subjects research, we first investigate how personality traits, individual differences, and demographic factors relate to decision-making in simulated online disinformation environments. Then, we examine whether LGAs can effectively replicate human responses in the same simulated online environments when assigned personality traits, demographic characteristics and behavioral attributes. Our findings indicate that LGAs can align with human decisions in these scenarios; however, alignment is contingent upon scenario context, persona settings and LLM selection. Results provide valuable insights for methodology refinement in future research and in utilizing LGAs to model complex national security challenges such as disinformation campaigns.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enterprise Artificial Intelligence Strategy for Los Alamos National Laboratory

In the 1984 martial arts drama film, The Karate Kid, a young Daniel LaRusso is unexpectedly placed in an adversarial environment unable to eYectively adapt to a series of new threats and limitations. Fortunately for the main character, once placed under the tutelage of a Mr. Miyagi, he finds resiliency not through the adoption of new tools, but a re-focused set of fundamentals. Much in the same way that Daniel learns waxing on and buYing oY car wax by hand has rewards for Karate, LANL is choosing the harder path of self-hosting Large Language Models (LLMs) for enterprise use instead of only relying on buying access to a hosted AI service like Azure’s OpenAI Application Programming Interface (API). We also are not willing to wait for software-as-a-service (SAAS) AI services to meet us where we need to be from a FedRAMP accreditation standpoint. Our operations regularly depend on access at CUI, UCNI, ITAR and other FIPS-199 moderate-impact data levels and hosting our own services gives us the right security and compliance posture to be useful across the broad range of our work at LANL. With the rise in threats to critical infrastructure, cloud service providers (CSPs), and supply chain attacks from both state and non-state actors, we are not placing the bet that SAAS hosted AI services will be available when we need them. Should a major event occur, we do not want our staY and operations left without a pathway for us to fix the problem and resume the use of AI tools.

42 ENGINEERING↗