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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Problem Complexity and LLM: H-M Team Reliability in Challenging Environments

In traditional human-machine operations, the functional decomposition of actions and responsibilities among various agents is assigned a priori. For instance, in current air traffic operations, although assisted by software, human pilots have the ultimate control of aircraft. Multiagent human-machine and machine-machine systems will face problems of varying and potentially unpredicted complexity in future challenging scenarios of planetary, en route, and orbital activities. Hence, it is important to enable dynamic transfer of decision-making to appropriate team members, human or machine, depending on which agent is best equipped to solve that specific problem on a time budget. In this paper, we consider aspects of problem-solving and its modeling that affect the outcomes of decision-making as a function of solution quality and the likelihood of solving the problem on a required time budget. We focus on Large Language Models (LLM) as potential machine teammates and conclude that practical, predictive modeling of their performance, at the current stage of their development, is infeasible. Simple examples help us illustrate that current LLM will require fundamental advancements to provide reliable support in team decision-making, especially in safety-critical and time-critical domains. The study is not meant to diminish the value of the remarkable capabilities of LLM, but rather to gain a better understanding of the technology’s appropriate use and the needed additions.

function allocation↗
DOE OSTI2023

Transferring a Molecular Foundation Model for Polymer Property Predictions

Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and material discovery. Self-supervised pretraining of transformer models requires large-scale data sets, which are often sparsely populated in topical areas such as polymer science. Further, state-of-the-art approaches for polymers conduct data augmentation to generate additional samples but unavoidably incur extra computational costs. In contrast, large-scale open-source data sets are available for small molecules and provide a potential solution to data scarcity through transfer learning. In this work, we show that using transformers pretrained on small molecules and fine-tuned on polymer properties achieves comparable accuracy to those trained on augmented polymer data sets for a series of benchmark prediction tasks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

genomeocean: a pretrained microbial genome foundational model (genomeoceanLLM) v1.0

We present Genomeocean, a foundational genome language model that represents the microbial genome sequences from complex environmental samples. By training on a large, diverse metagenomic dataset, Genomeocean learns species-specific sequence composition and can generate long, realistic open reading frames (ORFs). Our model employs a Byte-pair-encoding (BPE) tokenization strategy, allowing it to efficiently process large genomic datasets and generate long sequences up to 50kb. We demonstrate that fine-tuning Genomeocean can generate novel gene clusters encoding biosynthetic pathways, showcasing its ability to model both fundamental and complex biological processes. Our work establishes Genomeocean as a powerful tool for understanding microbial genome biology and paves the way for its application in a range of fields, from synthetic biology to microbiome research.

Wang, Zhong [Lawrence Berkeley National Laboratory↗
DOE OSTI2026

BrickQA: Bridging the Semantic Gap in Building Operations with Dynamic Graph Exploration

While standardized ontologies like the Brick schema address data heterogeneity in Building Automation Systems (BAS), accessing this semantic data remains a challenge as domain experts often lack the expertise to formulate complex SPARQL queries. To bridge this gap, we present BrickQA, a Large Language Model (LLM)-based framework that translates natural language into executable SPARQL queries through structured query decomposition, dynamic schema exploration, and inline validation. BrickQA utilizes an iterative reasoning agent to actively navigate graph topology through dynamic exploration actions without requiring exhaustive context injection or model fine-tuning. This approach effectively mitigates hallucinations, particularly in large-scale building knowledge graphs. Empirical evaluation on BuildingQA, a standardized benchmark, demonstrates that BrickQA significantly outperforms ReAct baselines, delivering a 0.291–0.355 absolute F1 improvement while achieving 3 × –12.7 × higher token cost-efficiency. Beyond these metrics, the framework maintains structural fidelity across heterogeneous buildings and remains resilient to ambiguous queries without requiring site-specific fine-tuning. Furthermore, a case study on operational analytics validates the framework’s capability to handle temporal and aggregation constraints, effectively transforming abstract semantic models into actionable facility management insights.1

Ko, Yun-Dam↗
DOE OSTI2025

ON THE EFFECTIVENESS OF LLMS IN UNIT TEST GENERATION FOR STRUCTURED TEXT PROGRAMS

The reliability of industrial automation systems heavily depends on the correctness of Programmable Logic Controller (PLC) programs, which are often written in Structured Text (ST). While Large Language Models (LLMs) have shown promise in automating test generation for mainstream programming languages, their effectiveness for the syntactically strict ST language remains underexplored. This thesis presents a systematic empirical evaluation of three state-of-the-art LLMs—GPT-4o, Gemini 2.5 Pro, and Claude Sonnet 4.5—for generating ST unit tests. We examine three prompting strategies: Natural Language (NL), Code Language (CL), and Chain-of-Thought (CoT), across a curated set of 11 ST function blocks. The quality of the generated tests is assessed using Compilation Success Rate (CSR), Statement Coverage (SC), and Branch Coverage (BC). In the zero-shot setting, Claude Sonnet 4.5 achieves the highest CSR, while Gemini 2.5 Pro consistently delivers the best statement and branch coverage, particularly under CL prompts. By incorporating a one-shot CL prompt, all models exhibit substantial improvements—most notably GPT-4o, whose CSR increases from 45.45% to 90.91%, with substantial gains in both SC and BC. To further contextualize these findings, we compare GPT-4o’s one-shot results with PLCAutoTester, a state-ofthe- art ST unit test generation tool, on an additional benchmark dataset. While LLMgenerated tests approach competitive coverage levels, PLCAutoTester maintains significantly higher and more stable coverage across programs. This study provides the first comprehensive benchmark of modern LLMs for ST unit testing, highlighting their strengths, limitations, and improvements through one-shot prompting, and positioning their performance relative to specialized automated testing tools in industrial automation.

42 ENGINEERING↗
DOE OSTI2024

An evaluation of GPT models for phenotype concept recognition

Clinical deep phenotyping and phenotype annotation play a critical role in both the diagnosis of patients with rare disorders as well as in building computationally-tractable knowledge in the rare disorders field. These processes rely on using ontology concepts, often from the Human Phenotype Ontology, in conjunction with a phenotype concept recognition task (supported usually by machine learning methods) to curate patient profiles or existing scientific literature. With the significant shift in the use of large language models (LLMs) for most NLP tasks, we examine the performance of the latest Generative Pre-trained Transformer (GPT) models underpinning ChatGPT as a foundation for the tasks of clinical phenotyping and phenotype annotation. The experimental setup of the study included seven prompts of various levels of specificity, two GPT models (gpt-3.5-turbo and gpt-4.0) and two established gold standard corpora for phenotype recognition, one consisting of publication abstracts and the other clinical observations. The best run, using in-context learning, achieved 0.58 document-level F1 score on publication abstracts and 0.75 document-level F1 score on clinical observations, as well as a mention-level F1 score of 0.7, which surpasses the current best in class tool. Without in-context learning, however, performance is significantly below the existing approaches. Our experiments show that gpt-4.0 surpasses the state of the art performance if the task is constrained to a subset of the target ontology where there is prior knowledge of the terms that are expected to be matched. While the results are promising, the non-deterministic nature of the outcomes, the high cost and the lack of concordance between different runs using the same prompt and input make the use of these LLMs challenging for this particular task.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2012

Specification and Design of Electrical Flight System Architectures with SysML

Modern space flight systems are required to perform more complex functions than previous generations to support space missions. This demand is driving the trend to deploy more electronics to realize system functionality. The traditional approach for the specification, design, and deployment of electrical system architectures in space flight systems includes the use of informal definitions and descriptions that are often embedded within loosely coupled but highly interdependent design documents. Traditional methods become inefficient to cope with increasing system complexity, evolving requirements, and the ability to meet project budget and time constraints. Thus, there is a need for more rigorous methods to capture the relevant information about the electrical system architecture as the design evolves. In this work, we propose a model-centric approach to support the specification and design of electrical flight system architectures using the System Modeling Language (SysML). In our approach, we develop a domain specific language for specifying electrical system architectures, and we propose a design flow for the specification and design of electrical interfaces. Our approach is applied to a practical flight system.

specifications↗
DOE OSTI2025

Generative AI for design of nanoporous materials: review and future prospects

Generative artificial intelligence (AI) is emerging as a powerful tool for advancing the design of nanoporous materials such as metal–organic frameworks, covalent–organic frameworks, and zeolites. These materials have potential application in important areas such as carbon capture, catalysis, gas storage, chemical separation, and drug delivery due to their modular, tunable structures, and their performance in these areas depends on precise control over their structure, chemical functionalities, and properties. Herein, we provide a review of generative AI algorithms that are emerging as powerful tools for the design of nanoporous materials, namely generative adversarial networks, variational autoencoders, diffusion models, genetic algorithms, reinforcement learning, and large language models. Some models are particularly good at generating diverse and high-quality designs, while others excel at exploring large design spaces or optimizing materials with desired properties. Certain algorithms also allow for efficient transitions between different designs, and some offer versatility in generating materials based on textual input. We discuss the advantages, limitations, and applications of these algorithms in porous material design and emphasize the future potential of integrating AI with experimental workflows to accelerate the development and validation of AI-generated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Expert evaluation of LLM world models: A high-T c superconductivity case study

Large Language Models (LLMs) show great promise as a powerful tool for scientific literature exploration. However, their effectiveness in providing scientifically accurate and comprehensive answers to complex questions within specialized domains remains an active area of research. Using the field of high-temperature cuprates as an exemplar, we evaluate the ability of LLM systems to understand the literature at the level of an expert. We construct an expert-curated database of 1,726 scientific papers that covers the history of the field, and a set of 67 expert-formulated questions that probe deep understanding of the literature. We then evaluate six different LLM-based systems for answering these questions, including both commercially available closed models and a custom retrieval-augmented generation (RAG) system capable of retrieving images alongside text. Experts then evaluate the answers of these systems against a rubric that assesses balanced perspectives, factual comprehensiveness, succinctness, and evidentiary support. Among the six systems, two using RAG on curated literature outperformed existing closed models across key metrics, particularly in providing comprehensive and well-supported answers. We discuss promising aspects of LLM performances as well as critical short-comings of all the models. The set of expert-formulated questions and the rubric will be valuable for assessing expert level performance of LLM based reasoning systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling

Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relational structures. While machine learning performance has historically improved with larger models and datasets, GNNs for atomistic materials modeling remain relatively small compared to large language models (LLMs), which leverage billions of parameters and terabyte-scale datasets to achieve remarkable performance in their respective domains. To address this gap, we explore the scaling limits of GNNs for atomistic materials modeling by developing a foundational model with billions of parameters, trained on extensive datasets in terabytescale. Our approach incorporates techniques from LLM libraries to efficiently manage large-scale data and models, enabling both effective training and deployment of these large-scale GNN models. This work addresses three fundamental questions in scaling GNNs: the potential for scaling GNN model architectures, the effect of dataset size on model accuracy, and the applicability of LLM-inspired techniques to GNN architectures. Specifically, the outcomes of this study include (1) insights into the scaling laws for GNNs, highlighting the relationship between model size, dataset volume, and accuracy, (2) a foundational GNN model optimized for atomistic materials modeling, and (3) a GNN codebase enhanced with advanced LLM-based training techniques. Our findings lay the groundwork for large-scale GNNs with billions of parameters and terabyte-scale datasets, establishing a scalable pathway for future advancements in atomistic materials modeling.

Li, Chaojian [ORNL] (ORCID:0000000340309777)↗
DOE OSTI2026

A roadmap toward scaling, reasoning and self-evolving foundation models for nuclear and particle physics

Foundation models have revolutionized artificial intelligence, with Large Language Models demonstrating unprecedented capabilities in multimodal understanding, reasoning and tool use. Nuclear and particle physics stands at a critical juncture where similar transformative potential awaits realization. The field generates exabytes of experimental data, exascale simulations, and decades of theoretical insights — yet these remain largely disconnected from modern Artifical Intelligence (AI) capabilities, with most physics AI applications confined to narrow, task-specific models that suffer from domain shifting when applied to real experimental data. We present a roadmap for FM4NPP (Foundation Model for Nuclear and Particle Physics), systematically scaling from current proof-of-concept models to trillion-parameter architectures capable of autonomous discovery. Our approach advances three critical frontiers: unified data infrastructure integrating detector data, scientific knowledge and computational tools across global facilities; multi-facility foundation models enabling cross-experiment knowledge transfer and accelerated discovery; and agentic AI capabilities for reasoning and autonomous tool use. The resulting self-evolving FM4NPP will transform physics research by converting time-intensive data analysis, theory derivation and computational bottlenecks into rapid AI–human collaborative discovery. This paradigm shift promises to fundamentally accelerate scientific progress in nuclear and particle physics, enabling researchers to focus on high-level insights while AI handles routine analysis and explores vast parameter spaces beyond human capacity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

RingX: Scalable Parallel Attention for Long-Context Learning on HPC

The attention mechanism has become foundational for remarkable AI breakthroughs since the introduction of the Transformer, driving the demand for increasingly longer context to power frontier models such as large-scale reasoning language models and high-resolution image/video generators. However, its quadratic computational and memory complexities present substantial challenges. Current state-of-the-art parallel attention methods, such as ring attention, are widely adopted for long-context training but utilize a point-to-point communication strategy that fails to fully exploit the capabilities of modern HPC network architectures. In this work, we propose ringX, a scalable family of parallel attention methods optimized explicitly for HPC systems. By enhancing workload partitioning, refining communication patterns, and improving load balancing, ringX achieves up to 3.4 × speedup compared to conventional ring attention on the Frontier supercomputer. Optimized for both bi-directional and causal attention mechanisms, ringX demonstrates its effectiveness through training benchmarks of a Vision Transformer (ViT) on a climate dataset and a Generative Pre-Trained Transformer (GPT) model, Llama3 8B. Our method attains an end-to-end training speedup of approximately 1.5 × in both scenarios. To our knowledge, the achieved 38% model FLOPs utilization (MFU) for training Llama3 8B with a 1M-token sequence length on 4,096 GPUs represents one of the highest training efficiencies reported for long-context learning on HPC systems. Our code implementation is available at https://github.com/jqyin/ringX-attention.

Yin, Junqi [ORNL] (ORCID:0000000338435520)↗
NASA NTRS1999

Using Model Checking to Validate AI Planner Domain Models

This report describes an investigation into using model checking to assist validation of domain models for the HSTS planner. The planner models are specified using a qualitative temporal interval logic with quantitative duration constraints. We conducted several experiments to translate the domain modeling language into the SMV, Spin and Murphi model checkers. This allowed a direct comparison of how the different systems would support specific types of validation tasks. The preliminary results indicate that model checking is useful for finding faults in models that may not be easily identified by generating test plans.

Penix, John↗
NASA NTRS2011

Vehicle System Management Modeling in UML for Ares I

The Spacecraft & Vehicle Systems Department of Marshall Space Flight Center is responsible for modeling the Vehicle System Management for the Ares I vehicle which was a part of the now canceled Constellation Program. An approach to generating the requirements for the Vehicle System Management was to use the Unified Modeling Language technique to build and test a model that would fulfill the Vehicle System Management requirements. UML has been used on past projects (flight software) in the design phase of the effort but this was the first attempt to use the UML technique from a top down requirements perspective.

Pearson, Newton W.↗
NASA NTRS2014

Improved Traceability of a Small Satellite Mission Concept to Requirements Using Model Based System Engineering

Model Based Systems Engineering (MBSE) has recently been gaining significant support as a means to improve the "traditional" document-based systems engineering (DBSE) approach to engineering complex systems. In the spacecraft design domain, there are many perceived and propose benefits of an MBSE approach, but little analysis has been presented to determine the tangible benefits of such an approach (e.g. time and cost saved, increased product quality). This paper presents direct examples of how developing a small satellite system model can improve traceability of the mission concept to its requirements. A comparison of the processes and approaches for MBSE and DBSE is made using the NASA Ames Research Center SporeSat CubeSat mission as a case study. A model of the SporeSat mission is built using the Systems Modeling Language standard and No Magic's MagicDraw modeling tool. The model incorporates mission concept and requirement information from the mission's original DBSE design efforts. Active dependency relationships are modeled to demonstrate the completeness and consistency of the requirements to the mission concept. Anecdotal information and process-duration metrics are presented for both the MBSE and original DBSE design efforts of SporeSat.

Model Based Systems Engineering↗
DOE OSTI2025

Intern Poster

Large Language Models (LLMs) have skyrocketed in popularity after the release of ChatGPT in late 2022. Although LLMs are powerful tools, they can be subject to hallucinations, which is when an LLM (or any AI model) produces misleading/ nonsensical information. The objective is to determine if statistical methods can be used to detect hallucinations as an LLM generates its answer token by token (essentially word by word).

97 - MATHEMATICS AND COMPUTING↗
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↗
DOE OSTI2024

Dynamic Retrieval Augmented Generation of Ontologies using Artificial Intelligence (DRAGON-AI)

Ontologies are fundamental components of informatics infrastructure in domains such as biomedical, environmental, and food sciences, representing consensus knowledge in an accurate and computable form. However, their construction and maintenance demand substantial resources and necessitate substantial collaboration between domain experts, curators, and ontology experts. We present Dynamic Retrieval Augmented Generation of Ontologies using AI (DRAGON-AI), an ontology generation method employing Large Language Models (LLMs) and Retrieval Augmented Generation (RAG). DRAGON-AI can generate textual and logical ontology components, drawing from existing knowledge in multiple ontologies and unstructured text sources.We assessed performance of DRAGON-AI on de novo term construction across ten diverse ontologies, making use of extensive manual evaluation of results. Our method has high precision for relationship generation, but has slightly lower precision than from logic-based reasoning. Our method is also able to generate definitions deemed acceptable by expert evaluators, but these scored worse than human-authored definitions. Notably, evaluators with the highest level of confidence in a domain were better able to discern flaws in AI-generated definitions. We also demonstrated the ability of DRAGON-AI to incorporate natural language instructions in the form of GitHub issues.These findings suggest DRAGON-AI's potential to substantially aid the manual ontology construction process. However, our results also underscore the importance of having expert curators and ontology editors drive the ontology generation process.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗