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All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS1987

Optimization of the computational load of a hypercube supercomputer onboard a mobile robot

A combinatorial optimization methodology is developed, which enables the efficient use of hypercube multiprocessors onboard mobile intelligent robots dedicated to time-critical missions. The methodology is implemented in terms of large-scale concurrent algorithms based either on fast simulated annealing, or on nonlinear asynchronous neural networks. In particular, analytic expressions are given for the effect of single-neuron perturbations on the systems' configuration energy. Compact neuromorphic data structures are used to model effects such as precedence constraints, processor idling times, and task-schedule overlaps. Results for a typical robot-dynamics benchmark are presented.

Barhen, Jacob↗
NASA NTRS1989

Animation graphic interface for the space shuttle onboard computer

Graphics interfaces designed to operate on space qualified hardware challenge software designers to display complex information under processing power and physical size constraints. Under contract to Johnson Space Center, MICROEXPERT Systems is currently constructing an intelligent interface for the LASER DOCKING SENSOR (LDS) flight experiment. Part of this interface is a graphic animation display for Rendezvous and Proximity Operations. The displays have been designed in consultation with Shuttle astronauts. The displays show multiple views of a satellite relative to the shuttle, coupled with numeric attitude information. The graphics are generated using position data received by the Shuttle Payload and General Support Computer (PGSC) from the Laser Docking Sensor. Some of the design considerations include crew member preferences in graphic data representation, single versus multiple window displays, mission tailoring of graphic displays, realistic 3D images versus generic icon representations of real objects, the physical relationship of the observers to the graphic display, how numeric or textual information should interface with graphic data, in what frame of reference objects should be portrayed, recognizing conditions of display information-overload, and screen format and placement consistency.

Wike, Jeffrey↗
DOE OSTI2025

Attention to quantum complexity

The imminent era of error-corrected quantum computing demands robust methods to characterize quantum state complexity from limited, noisy measurements. We introduce the Quantum Attention Network (QuAN), a classical artificial intelligence (AI) framework leveraging attention mechanisms tailored for learning quantum complexity. Inspired by large language models, QuAN treats measurement snapshots as tokens while respecting permutation invariance. Combined with our parameter-efficient miniset self-attention block, this enables QuAN to access high-order moments of bit-string distributions and preferentially attend to less noisy snapshots. We test QuAN across three quantum simulation settings: driven hard-core Bose-Hubbard model, random quantum circuits, and toric code under coherent and incoherent noise. QuAN directly learns entanglement and state complexity growth from experimental computational basis measurements, including complexity growth in random circuits from noisy data. In regimes inaccessible to existing theory, QuAN unveils the complete phase diagram for noisy toric code data as a function of both noise types, highlighting AI’s transformative potential for assisting quantum hardware.

Kim, Hyejin [Cornell Univ., Ithaca, NY (United Sta↗
DOE OSTI2025

El Agente: An autonomous agent for quantum chemistry

Computational chemistry tools are widely used to study the behavior of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El Agente Q, an LLM-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language user prompts. The system is built on a novel cognitive architecture featuring a hierarchical memory framework that enables flexible task decomposition, adaptive tool selection, post-analysis, and autonomous file handling and submission. El Agente Q is benchmarked on six university-level course exercises and two case studies, demonstrating robust problem-solving performance (averaging >87% task success) and adaptive error handling through in situ debugging. It also supports longer-term, multi-step task execution for more complex workflows, while maintaining transparency through detailed action trace logs. Together, these capabilities lay the foundation for increasingly autonomous and accessible quantum chemistry.

agentic systems↗
DOE OSTI2015

PANTHER. Pattern ANalytics To support High-performance Exploitation and Reasoning.

Sandia has approached the analysis of big datasets with an integrated methodology that uses computer science, image processing, and human factors to exploit critical patterns and relationships in large datasets despite the variety and rapidity of information. The work is part of a three-year LDRD Grand Challenge called PANTHER (Pattern ANalytics To support High-performance Exploitation and Reasoning). To maximize data analysis capability, Sandia pursued scientific advances across three key technical domains: (1) geospatial-temporal feature extraction via image segmentation and classification; (2) geospatial-temporal analysis capabilities tailored to identify and process new signatures more efficiently; and (3) domain- relevant models of human perception and cognition informing the design of analytic systems. Our integrated results include advances in geographical information systems (GIS) in which we discover activity patterns in noisy, spatial-temporal datasets using geospatial-temporal semantic graphs. We employed computational geometry and machine learning to allow us to extract and predict spatial-temporal patterns and outliers from large aircraft and maritime trajectory datasets. We automatically extracted static and ephemeral features from real, noisy synthetic aperture radar imagery for ingestion into a geospatial-temporal semantic graph. We worked with analysts and investigated analytic workflows to (1) determine how experiential knowledge evolves and is deployed in high-demand, high-throughput visual search workflows, and (2) better understand visual search performance and attention. Through PANTHER, Sandia's fundamental rethinking of key aspects of geospatial data analysis permits the extraction of much richer information from large amounts of data. The project results enable analysts to examine mountains of historical and current data that would otherwise go untouched, while also gaining meaningful, measurable, and defensible insights into overlooked relationships and patterns. The capability is directly relevant to the nation's nonproliferation remote-sensing activities and has broad national security applications for military and intelligence- gathering organizations.

58 GEOSCIENCES↗
DOE OSTI2018

Data Driven Smart Proxy for CFD Application of Big Data Analytics & Machine Learning in Computational Fluid Dynamics, Part Three: Model Building at the Layer Level

To ensure the usefulness of simulation technologies in practice, their credibility needs to be established with Uncertainty Quantification (UQ) methods. In this project smart proxy is introduced to significantly reduce the computational cost of conducting large number of multiphase CFD simulations. Smart proxy for CFD models are developed using pattern recognition capabilities of Artificial Intelligence (AI), Machine Learning (LM) and Data Mining (DM) technologies. Several CFD simulation runs with different inlet air velocities for a rectangular fluidized bed are used to create a smart CFD proxy that is capable of replicating the CFD results for a wide variety of inlet velocities. The smart CFD proxy is validated with blind CFD runs (CFD runs that have not played any role during the development [training, calibration and validation] of the smart CFD proxy). In our earlier work, CFD data was used to train ANN at the cell level. That is an ANN was trained for each computational cell used in the CFD simulations. In the present work, the ANN is constructed and trained based on cross sectional area average of each variable, such as pressure, velocities and volume fraction (Layer Level). This leads to improvements in the training time at the expense of less spatial resolution. The resulting trained ANN provides spatially average value of parameters of interest, along the length of the fluidized bed. Upon completion of this project, UQ studies that rely on hundreds or thousands of smart CFD proxy runs can be accomplished in minutes. Following figure demonstrates a validation example (blind CFD run) showing the results from the MFiX and the smart CFD proxy for pressure drop across a fluidized bed at time-step of 1400 (the layer number corresponds to the vertical location in the bed).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Vulnerabilities in Artificial Intelligence and Machine Learning Applications and Data

Artificial intelligence (AI) applications driven by machine learning (ML) are transformational technologies within the international nuclear security regime. Advancements realized by AI—faster and improved data insights, more efficient and automated processes, reductions in human error—enable nuclear security applications such as behavior analysis for insider threat mitigation, source tracking of stolen nuclear material, and facial recognition software for physical protection. In addition to the advantages, however, there are also inherent vulnerabilities and threats associated with its use and risk mitigations must be built into any AI/ML-enabled systems. This work provides a background on AI and ML and different data types used in the field, including open-source intelligence information (OSINT) that is discoverable by AI tools and application data that are used by AI tools for decision-making and automation. Current and potential AI applications and vulnerabilities related to their use within the nuclear security regime are also discussed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Artificial Intelligence for Digital Security and Protections

Proper functioning of nuclear power plants relies on a mix of well-regulated human and machine-driven workflows. This regulation supports nuclear safety through a series of processes and many of the tasks that support these processes have a repetitive nature that make artificial intelligence (AI) informed by machine learning (ML) a potential aid in a variety of tasks. AI is being evaluated for activities that include inspections, fuel processing, monitoring, and other activities. The introduction of any new technology presents a potential new attack vector. In the case of AI/ML, there are many attacks that have already been discovered and over time the attacks can be expected to follow the growth pattern observed in cyber security. While future planning is necessary, current efforts need to be established now to predict the threat emergence over the next year 10 years and mitigate potential threats. Based on these observations, AI/ML will need to become trustworthy, which corresponds to techniques and procedures that emphasize AI explainability along with resilience techniques to data, algorithms, models, and systems. This kind of system robustness is the foundation for defenses against AI/ML-specific attacks. Attempting to look forward and take a broad view of capabilities provides input to research roadmaps and the ability to distill vulnerabilities into specific use cases may provide greater assistance in understanding the technology benefits while introducing new risks. The impact of current and future AI in three areas—capabilities, challenges, and recovery strategies—represents an initial attempt at balancing both.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1988

Toward intelligent robot systems in aerospace

The incorporation of progressively more autonomous capabilities in spacecraft has been made possible by advancements in electronics technologies for sensors, communication, and computing equipment; as a result, space missions have been able to cope with ever-increasing complexity and data throughputs, as demonstrated by the six-order-of-magnitude increase in planetary mission data rates. In order to continue this pace of development into the Space Station era, NASA has accelerated its R&D in automation and robotics, with emphasis on autonomous, knowledge-based and expert system-employing technologies and AI.

Heer, Ewald↗
NASA NTRS1993

Methods and means used in programming intelligent searches of technical documents

In order to meet the data research requirements of the Safety, Reliability & Quality Assurance activities at Kennedy Space Center (KSC), a new computer search method for technical data documents was developed. By their very nature, technical documents are partially encrypted because of the author's use of acronyms, abbreviations, and shortcut notations. This problem of computerized searching is compounded at KSC by the volume of documentation that is produced during normal Space Shuttle operations. The Centralized Document Database (CDD) is designed to solve this problem. It provides a common interface to an unlimited number of files of various sizes, with the capability to perform any diversified types and levels of data searches. The heart of the CDD is the nature and capability of its search algorithms. The most complex form of search that the program uses is with the use of a domain-specific database of acronyms, abbreviations, synonyms, and word frequency tables. This database, along with basic sentence parsing, is used to convert a request for information into a relational network. This network is used as a filter on the original document file to determine the most likely locations for the data requested. This type of search will locate information that traditional techniques, (i.e., Boolean structured key-word searching), would not find.

Gross, David L.↗
DOE OSTI2018

Non-Traditional Supercomputing

The High-Performance Computing of today is much different than the supercomputing resources a few decades ago. The supercomputers of the past were huge complexes of hundreds of interconnected computers that had large teams of specialists to keep them running. Today, while supercomputers like Summit (the world's most powerful supercomputer as of June 2018, installed at Oak Ridge National Laboratory) are still in high demand for extremely fast computational power (over 200,000 trillion calculations per second, or 200 petaflops), researchers at Sandia now have access to non-traditional computing resources in the way of very powerful graphics processing units (GPUs). These GPU systems have enabled an entirely new avenue of exploration for Sandia, allowing researchers to further tackle problems in energy, advanced materials, artificial intelligence, and nuclear weapons. Many teams at Sandia utilize these GPU clusters to build models through the use of machine learning. These models are faster representations of their code-driven counterparts and can often be leveraged from the exascale computing resources of traditionally larger systems with huge boosts in performance. We highlight two resources for these smaller systems: the team that builds the hardware, and the team that researches and builds the machine learning algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine learning in materials science: From explainable predictions to autonomous design

The advent of big data and algorithmic developments in the field of machine learning (and artificial intelligence, in general) have greatly impacted the entire spectrum of physical sciences, including materials science. Materials data, measured or computed, combined with various techniques of machine learning have been employed to address a myriad of challenging problems, such as, development of efficient and predictive surrogate models for a range of materials properties, screening and down-selection of novel candidate materials for targeted applications, new methodologies to improve and further expedite molecular and atomistic simulations, with likely many more important developments to come in the foreseeable future. While the applications thus far have provided a glimpse of the true potential data-enabled routes have to offer, it has also become clear that further progress in this direction hinges on our ability to understand, explain and rationalize findings of a machine learning model in light of the domain-knowledge. This focused review provides an overview of the main areas where machine learning has been widely and successfully used in materials science. Subsequently, a brief discussion of several techniques that have been helpful in extracting physically-meaningful insights, causal relationships and design-centric knowledge from materials data is provided. Finally, we identify some of the imminent opportunities and challenges that materials community faces in this exciting and rapidly growing field.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Application of robots in space.

Robots are defined as electromechanical systems (with local computers) receiving inputs from sensors, and in turn, controlling motors and effectors to do tasks requiring some measure of intelligence and permitting the whole system to interact with the real world. Robot systems for space applications are categorized into three general groups consisting of roving exploration robots, spacecraft robots, and planet development robots. The functions of systems in each category are defined in terms of intended applications, and requirements for operating and decision making are outlined. Further developments which must be achieved in robot technology are summarized.

Johnsen, E. G.↗
NASA NTRS1990

A description and evaluation of TIMER: A time-based terminal flow-control concept

A description of a time-based ATC concept called TIMER (Traffic Intelligence for the Management of Efficient Runway-scheduling) and the results of a fast time and real time computer evaluation are presented. The concept was designed to improve the efficiency of extended terminal area operations (en route approach, transition, and terminal flight to the runway). TIMER integrates en route metering, fuel efficient cruise and profile descents, terminal sequencing and spacing together with computer-generated controller aids, in order to fully use runway capacity and improve efficiency of delay absorption. The concept, by using simplified aircraft models, accommodates both 4-D and non 4-D equipped aircraft and is designed for integration into the manual, voice linked ATC system in an evolutionary manner and still be able to accommodate proposed system upgrade features such as data link and further ground automation. Fast time and real time computer simulation results identify and show the effects and interactions of such key variables as horizon of control, metering fix and final approach delivery time errors, aircraft separation requirements, delay discounting, wind, flight technical error, and knowledge of aircraft final approach speed. The current ATC system has a runway interarrival-error standard deviation of approx. 26 seconds. Simulation results indicate that, with computer aiding, the runway interarrival-error standard deviation for non 4-D equipped traffic can be reduced to the region of 8 to 12 seconds if expected final approach speed is known; however, the reduction is only in the region of 16 to 20 seconds if expected final approach speed is unknown. Another major finding is that en route metering fix delivery-error standard deviation should be kept to less than a number somewhere between 35 to 45 seconds to achieve full runway capacity. This requirement implies the need for either airborne automation or assistance to the controller since the current manual performance in today's en route metering environment is in the order of 1.5 minutes.

Credeur, Leonard↗
NASA NTRS2002

Latest Sensors and Data Acquisition Development Efforts at KSC

This viewgraph presentation summarizes the characteristics required on sensors by consumers desiring access to space, a long term plan developed at KSC (Kennedy Space Center) to identify promising technologies for NASA's own future sensor needs, and the characteristics of several smart sensors already developed. Also addressed are the computer hardware and architecture used to operate sensors, and generic testing capabilities. Consumers desire sensors which are lightweight, inexpensive, intelligent, and easy to use.

Perotti, Jose M.↗
NASA NTRS1999

Aerospace Engineering Systems

Continuous improvement of aerospace product development processes is a driving requirement across much of the aerospace community. As up to 90% of the cost of an aerospace product is committed during the first 10% of the development cycle, there is a strong emphasis on capturing, creating, and communicating better information (both requirements and performance) early in the product development process. The community has responded by pursuing the development of computer-based systems designed to enhance the decision-making capabilities of product development individuals and teams. Recently, the historical foci on sharing the geometrical representation and on configuration management are being augmented: Physics-based analysis tools for filling the design space database; Distributed computational resources to reduce response time and cost; Web-based technologies to relieve machine-dependence; and Artificial intelligence technologies to accelerate processes and reduce process variability. Activities such as the Advanced Design Technologies Testbed (ADTT) project at NASA Ames Research Center study the strengths and weaknesses of the technologies supporting each of these trends, as well as the overall impact of the combination of these trends on a product development event. Lessons learned and recommendations for future activities will be reported.

VanDalsem, William R.↗