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At least 91 records · Page 5

Generation of an Aerothermal Data Base for the X33 Spacecraft

The X-33 experimental program is a cooperative program between industry and NASA, managed by Lockheed-Martin Skunk Works to develop an experimental vehicle to demonstrate new technologies for a single-stage-to-orbit, fully reusable launch vehicle (RLV). One of the new technologies to be demonstrated is an advanced Thermal Protection System (TPS) being designed by BF Goodrich (formerly Rohr, Inc.) with support from NASA. The calculation of an aerothermal database is crucial to identifying the critical design environment data for the TPS. The NASA Ames X-33 team has generated such a database using Computational Fluid Dynamics (CFD) analyses, engineering analysis methods and various programs to compare and interpolate the results from the CFD and the engineering analyses. This database, along with a program used to query the database, is used extensively by several X-33 team members to help them in designing the X-33. This paper will describe the methods used to generate this database, the program used to query the database, and will show some of the aerothermal analysis results for the X-33 aircraft.

Roberts, Cathy↗

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↗

In Situ Indexing and Query Processing of AMR Data

We have developed the first, holistic, Adaptive Mesh Refinement (AMR) capable, in situ query framework to ensure the tractability of the current- and next-generation AMR simulation analysis on the path to extreme scale. We have addressed key issues pertaining to in situ analysis, memory hierarchy, generalized parallel indexing, index-compression, and real-time access pattern detection. We have published the following research papers in high profile peer reviewed computer science conferences: (a) Parallel In Situ Detection of Connected Components in Adaptive Mesh Refinement Data; (b) AMR-aware In Situ Indexing and Scalable Querying; (c) Pattern-driven dynamic data layout optimization; (d) In situ Storage Layout Optimization for AMR Spatio-temporal Read Accesses; (e) AMRZone: A Runtime AMR Data Sharing Framework for Scientific Applications; (f) Exploring Memory Hierarchy and Network Topology for Runtime AMR Data Sharing Across Scientific Applications.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

RAG for FLAG: AI Assistance for a Physics Code

Artificial intelligence (AI) has quickly become an important tool in scientific research, where significant efforts are underway to develop tools that will expedite the research process. One area of particular impact is scientific software, which can be particularly complex, and therefore time consuming to learn and use effectively. AI assistants are increasingly helping to streamline the process by performing tasks such as interactively answering user questions or suggesting solutions. Los Alamos National Laboratory (LANL) develops several advanced scientific codes, such as FLAG, which can be used to run multiphysics simulations. With this study, our goal was to develop an AI assistant for FLAG that could help make the process of understanding the software and running physics simulations more efficient. To develop an AI assistant for FLAG, we used a method called retrieval-augmented generation (RAG), which is a technique that uses information from relevant data sources to enhance the accuracy of large language models (LLMs). We used the FLAG user manual and other FLAG documentation as the knowledge base for the RAG system. When a user provides a query, RAG retrieves relevant sections from the knowledge base in response, then uses those excerpts to generate grounded and contextually rich answers. We found that our AI assistant was able to provide context aware answers and source references to user queries. To evaluate performance, we developed a set of 40 benchmark questions and compared the accuracy of the responses to those of two standard LLMs without retrieval. Our AI assistant significantly outperformed the standard LLMs at answering FLAG-related questions, with an 82.5% accuracy rate, compared to 47.5% for both of the standard LLMs. This has the potential to make the process of learning and using FLAG much easier, especially for new users. Ultimately, it supports LANL’s broader mission by empowering scientists and engineers to focus more on discovery and analysis rather than on navigating complex software systems.

97 MATHEMATICS AND COMPUTING↗

To Derive or Not to Derive: I/O Libraries Take Charge of Derived Quantities Computation

The ever-increasing volume of data produced by HPC simulations necessitates scalable methods for data exploration and knowledge extraction. Scientific data analysis often involves complex queries across distributed datasets, requiring manipulation of multiple primary variables and generating derived data that needs to be handled efficiently, creating challenges for applications that need to parse many large datasets. Relying on individual applications to handle all intermediate data generally leads to redundant computations across studies and unnecessary data transfers. In this paper, we investigate the performance of different approaches where applications define derived variables as quantities of interest (QoIs) and offload the computation and transfer of these QoIs to the I/O library. This significantly reduces redundancy and optimizes data movement across the distributed storage and processing infrastructure by allowing control over when and where derived variables are computed. We present a detailed analysis of the performance-storage trade-offs associated with different solutions and showcase results for our study on two large-scale datasets created from climate and combustion simulations.

Gainaru, Ana↗

SEED: Semantic Energy Exploration and Discovery

The Bioenergy Knowledge Discovery Framework (KDF) hosts a vast repository of specialized data, yet traditional keyword-based search methods often struggle to provide direct answers, requiring significant domain expertise and manual effort to filter through raw documents. To overcome these barriers, this software introduces a semantic search engine that enables both specialists and non-specialists to query the KDF using natural language. By shifting from rigid keyword matching to intent-based retrieval, the tool automatically identifies and ranks the most relevant sources within the database. The system functions by processing natural language queries to extract the most pertinent information, delivering an AI-generated plain-language summary alongside exact supporting quotes from retrieved documents. This integrated approach provides users with immediate, evidence-based answers while eliminating the need for exhaustive manual review. By surfacing direct insights and contextual evidence, the software enhances the usability of existing KDF resources and democratizes access to complex bioenergy data. Ultimately, this semantic search solution accelerates the discovery process and supports faster, more informed decision-making across the bioenergy sector.

Pan, Meiyu (Melrose) [Oak Ridge National Laborator↗

The proposal entry processor: Telescience applications for Hubble Space Telescope science operations

The Proposal Entry Processor (PEP) System supports the submission, entry, technical evaluation review, selection and implementation of Hubble Space Telescope (HST) observing proposals. The PEP system is described concentrating on features which illustrate principles of telescience as applied to the HST. These principles are applicable to other observatories, both space and ground based. The PEP proposal forms allow a scientist to specify scientific objectives without becoming needlessly involved in implementation details. The Remote Proposal Submission System (RPSS) allows proposers to submit proposals electronically via Telenet, SPAN, and other networks. The RPSS performs syntax and sematic checks on proposals. The PEP uses a fourth generation database system to store proposal information and to allow general queries and reports. The Transformation subsystem uses an expert system written in OPS5 to cast a scientific description of an observing program into parameters used by the planning and scheduling system. The TACOS system is a natural language database which supports the proposal selection process. Technical evaluations for resource usage and duplicate science are performed using rulebased systems.

Jackson, Robert↗

Overview of Rotor Hover Performance Capabilities at Low Reynolds Number for Mars Exploration

The Evolutionary aLgorithm for Iterative Studies of Aeromechanics (ELISA) software was developed in support of the Rotorcraft Optimization for the Advancement of Mars eXploration (ROAMX) project. ELISA was developed to enable aerodynamic rotor hover optimization for low Reynolds number flows in the Mars atmosphere. ELISA comprises two modules. The first module is dedicated to airfoil optimization and allows for the creation of multi-objective Pareto optimal (PO) airfoil sets with the airfoil performance evaluation performed using OVERFLOW. The second module is dedicated to rotor hover performance optimization and generates multi-objective PO rotor sets with the rotor performance evaluation performed using the comprehensive analysis code CAMRAD II. This paper presents recent updates to the ELISA optimization toolset. The airfoil module now includes variation in section Reynolds number, alongside simultaneous maximization of section lift and minimization of section drag. Consequently, the rotor optimization module can query PO airfoil sets (as a function of section lift, drag, and Reynolds number) and generate PO C81 decks tailored to specific Reynolds numbers, eliminating the need for adequate initial chord guesses and allowing for arbitrary rotor solidities to be studied. Furthermore, the rotor optimization has been extended to incorporate a third dimension, alongside maximization of blade loading and minimization of rotor power. This enables optimization across a relevant density range on Mars, presenting the lowest power rotor hover geometry, for each attainable blade loading, for each density. The goal of this work is to present the relevance of recent updates to the ELISA optimization toolset, by showing full rotor hover optimization using unconventional airfoils across a practical Mars density range, and by presenting various optimizations for changing blade numbers with unconstrained solidity in the Mars atmosphere.

Rotor↗

An ontology-based knowledge graph for representing interactions involving RNA molecules

The "RNA world" represents a novel frontier for the study of fundamental biological processes and human diseases and is paving the way for the development of new drugs tailored to each patient's biomolecular characteristics. Although scientific data about coding and non-coding RNA molecules are constantly produced and available from public repositories, they are scattered across different databases and a centralized, uniform, and semantically consistent representation of the "RNA world" is still lacking. We propose RNA-KG, a knowledge graph (KG) encompassing biological knowledge about RNAs gathered from more than 60 public databases, integrating functional relationships with genes, proteins, and chemicals and ontologically grounded biomedical concepts. To develop RNA-KG, we first identified, pre-processed, and characterized each data source; next, we built a meta-graph that provides an ontological description of the KG by representing all the bio-molecular entities and medical concepts of interest in this domain, as well as the types of interactions connecting them. Finally, we leveraged an instance-based semantically abstracted knowledge model to specify the ontological alignment according to which RNA-KG was generated. RNA-KG can be downloaded in different formats and also queried by a SPARQL endpoint. A thorough topological analysis of the resulting heterogeneous graph provides further insights into the characteristics of the "RNA world". RNA-KG can be both directly explored and visualized, and/or analyzed by applying computational methods to infer bio-medical knowledge from its heterogeneous nodes and edges. The resource can be easily updated with new experimental data, and specific views of the overall KG can be extracted according to the bio-medical problem to be studied.

59 BASIC BIOLOGICAL SCIENCES↗

Combining qualitative and quantitative spatial and temporal information in a hierarchical structure: Approximate reasoning for plan execution monitoring

The problem of plan generation (PG) and the problem of plan execution monitoring (PEM), including updating, queries, and resource-bounded replanning, have different reasoning and representation requirements. PEM requires the integration of qualitative and quantitative information. PEM is the receiving of data about the world in which a plan or agent is executing. The problem is to quickly determine the relevance of the data, the consistency of the data with respect to the expected effects, and if execution should continue. Only spatial and temporal aspects of the plan are addressed for relevance in this work. Current temporal reasoning systems are deficient in computational aspects or expressiveness. This work presents a hybrid qualitative and quantitative system that is fully expressive in its assertion language while offering certain computational efficiencies. In order to proceed, methods incorporating approximate reasoning using hierarchies, notions of locality, constraint expansion, and absolute parameters need be used and are shown to be useful for the anytime nature of PEM.

Hoebel, Louis J.↗

NOUS: Construction and Querying of Dynamic Knowledge Graphs

The ability to construct domain specific knowledge graphs (KG) and perform question-answering or hypothesis generation is a trans- formative capability. Despite their value, automated construction of knowledge graphs remains an expensive technical challenge that is beyond the reach for most enterprises and academic institutions. We propose an end-to-end framework for developing custom knowl- edge graph driven analytics for arbitrary application domains. The uniqueness of our system lies A) in its combination of curated KGs along with knowledge extracted from unstructured text, B) support for advanced trending and explanatory questions on a dynamic KG, and C) the ability to answer queries where the answer is embedded across multiple data sources.

Choudhury, Sutanay↗

Risk-Informed Condition Evaluation of Solar-centered Energy Generation and Distribution Networks through Bayesian Learning and Inference

We develop a methodology based on Bayesian inference over Probabilistic Graphical Models (PGMs) to understand and quantify risk in solar-centered grids using targeted measurements and learned system behavior. Being non-prescriptive but, rather, able to infer system behavior and, ultimately, address risk queries from data, our machine learning-type paradigm is tailored for diverse topologies and threat scenarios often associated with distributed energy generation and photovoltaic distributed energy resources (PV-DERs) in particular. We describe algorithmic processes for: (i) learning the structure of PGMs that result from attack-prone PV-DER-proliferated distribution systems, (ii) quantifying cause-effect relationships, and (iii) evaluating risk queries based on diverse evidence. The contributions are illustrated on a residential grid subject to output impairment attacks on its PV-DER infrastructure.

24 POWER TRANSMISSION AND DISTRIBUTION↗

CyProduct: A software tool for accurately predicting the byproducts of human cytochrome P450 metabolism

In silico metabolism prediction is a cheminformatic task of autonomously predicting the set of metabolic byproducts produced from a specified molecule and a set of enzymes or reactions. Here we describe a novel machine-learned in silico cytochrome P450 (CYP450) metabolism prediction suite, called CyProduct, that accurately predicts metabolic byproducts for a specified molecule and a human CYP450 isoform. It includes three modules: (1) CypReact, a tool that predicts if the query compound reacts with a given CYP450 enzyme; (2) CypBoM, a tool that accurately predicts the “bond site” of the reaction (i.e., which specific bonds within the query molecule react with the CYP isoform); and (3) MetaboGen, a tool that generates the metabolic byproducts based on CypBoM’s bond-site prediction. CyProduct predicts metabolic biotransformation products for each of the nine most important human CYP450 enzymes. CypBoM uses an important new concept called “Bond of Metabolism” (BoM), which extends the traditional “Site of Metabolism" (SoM) by specifying the information about the set of chemical bonds that is modified or formed in a metabolic reaction (rather than the specific atom). We created a BoM database for 3487 CYP450-mediated Phase I reactions, then used this to train the CypBoM Predictor to predict the reactive bond locations on substrate molecules. CypBoM Predictor’s cross-validated Jaccard score for reactive bond prediction ranged from 0.380 to 0.452 over the nine CYP450 enzymes. Over variants of a test set of 72 known CYP450 substrates and 30 non-reactants, CyProduct outperformed the other packages -- including ADMET Predictor, BioTransformer and GLORY -- by an average of 200% (wrt Jaccard score) in terms of predicting metabolites. The CyProduct suite and the datasets are freely available at https://bitbucket.org/wishartlab/cyproduct/src/master/.

Machine learning, Cytochrome P450, Metabolism pred↗

Evidence-based Graph Adversary Mapping (EGRAM) [Poster]

Cybersecurity companies such as CrowdStrike, Dragos, Microsoft and Unit 42 categorize Advanced Persistent Threats (APTs) using their own naming schemes. As a result, these APTs are mapped to different malware sources and campaigns, all from differing sources, leading to inconsistent mapping. Inconsistent mapping causes confusion and adds further obscurity around these groups, making it difficult to track and mitigate APT cyberattacks. The Evidence-based Graph Adversary Mapping (EGRAM) tool remediates the mapping challenge by collecting, updating and converting adversary data and their sources into a valid, codified STIX v2.1 bundle which is then stored in a Neo4j graph database. It utilizes graph traversal methods and centrality analysis to generate actionable information as a Structured Threat Intelligence Graph (STIG), based on user queries. EGRAM exists as Python code and a Jupyter Notebook that acts as a searchable, evidence-based, source of intelligence for APT groups’ artifacts and cyber campaigns.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Exploring Semantic Search Capability of Graph Convolutions Over a Knowledge Graph Built Using Earth Science Corpora

Traditional knowledge graphs tend to be too generic, and often perform poorly on complex scientific queries. Often times, precedence is given to pop culture over scientific knowledge for queries. This is predominantly due to the use of internet sources for building the knowledge graph. With this work, we aim to explore the effectiveness of combining a knowledge graph generated from earth science corpora with a language model and graph convolutions for the purpose of surfacing latent and related sentences given a natural language query. In this model, sentences are conceptualized in the graph as nodes which are connected through entities—words and phrases of interest found in the text—extracted using Google Cloud’s entity extraction model. The language model we used for this is Bidirectional Encoder Representations from Transformers (BERT).The sentences are given a numeric representation by the BERT model. Graph convolutions are then applied to sentence embeddings in order to obtain a vector representation of the sentence as well as the surrounding graph structure, thereby leveraging the power of adjacency inherently encoded in graph structures. With this presentation, we demonstrate the ability of graph convolutions and their improved ability to surface relevant, latent information based on the subject of the input query.

Muthukumaran Ramasubramanian↗

System, method and apparatus for generating phrases from a database

A phrase generation is a method of generating sequences of terms, such as phrases, that may occur within a database of subsets containing sequences of terms, such as text. A database is provided and a relational model of the database is created. A query is then input. The query includes a term or a sequence of terms or multiple individual terms or multiple sequences of terms or combinations thereof. Next, several sequences of terms that are contextually related to the query are assembled from contextual relations in the model of the database. The sequences of terms are then sorted and output. Phrase generation can also be an iterative process used to produce sequences of terms from a relational model of a database.

McGreevy, Michael W.↗

A Magnetoencephalographic/Encephalographic (MEG/EEG) Brain-Computer Interface Driver for Interactive iOS Mobile Videogame Applications Utilizing the Hadoop Ecosystem, MongoDB, and Cassandra NoSQL Databases

In Phase I, we collected data on five subjects yielding over 90% positive performance in Magnetoencephalographic (MEG) mid-and post-movement activity. In addition, a driver was developed that substituted the actions of the Brain Computer Interface (BCI) as mouse button presses for real-time use in visual simulations. The process was interfaced to a flight visualization demonstration utilizing left or right brainwave thought movement, the user experiences, the aircraft turning in the chosen direction, or on iOS Mobile Warfighter Videogame application. The BCI’s data analytics of a subject’s MEG brain waves and flight visualization performance videogame analytics were stored and analyzed using the Hadoop Ecosystem as a quick retrieval data warehouse. In Phase II portion of the project involves the Emotiv Encephalographic (EEG) Wireless Brain–Computer interfaces (BCIs) allow for people to establish a novel communication channel between the human brain and a machine, in this case, an iOS Mobile Application(s). The EEG BCI utilizes advanced and novel machine learning algorithms, as well as the Spark Directed Acyclic Graph (DAG), Cassandra NoSQL database environment, and also the competitor NoSQL MongoDB database for housing BCI analytics of subject’s response and users’ intent illustrated for both MEG/EEG brainwave signal acquisition. The wireless EEG signals that were acquired from the OpenVibe and the Emotiv EPOC headset can be connected via Bluetooth to an iPhone utilizing a thin Client architecture. The use of NoSQL databases were chosen because of its schema-less architecture and Map Reduce computational paradigm algorithm for housing a user’s brain signals from each referencing sensor. Thus, in the near future, if multiple users are playing on an online network connection and an MEG/EEG sensor fails, or if the connection is lost from the smartphone and the webserver due to low battery power or failed data transmission, it will not nullify the NoSQL document-oriented (MongoDB) or column-oriented Cassandra databases. Additionally, NoSQL databases have fast querying and indexing methodologies, which are perfect for online game analytics and technology. In Phase II, we collected data on five MEG subjects, yielding over 90% positive performance on iOS Mobile Applications with Objective-C and C++, however on EEG signals utilized on three subjects with the Emotiv wireless headsets and (n < 10) subjects from the OpenVibe EEG database the Variational Bayesian Factor Analysis Algorithm (VBFA) yielded below 60% performance and we are currently pursuing extending the VBFA algorithm to work in the time-frequency domain referred to as VBFA-TF to enhance EEG performance in the near future. The novel usage of NoSQL databases, Cassandra and MongoDB, were the primary main enhancements of the BCI Phase II MEG/EEG brain signal data acquisition, queries, and rapid analytics, with MapReduce and Spark DAG demonstrating future implications for next generation biometric MEG/EEG NoSQL databases.

McClay, Wilbert↗

A natural language interface for real-time dialogue in the flight domain

A flight expert system (FLES) is being developed to assist pilots in monitoring, diagnosisng and recovering from in-flight faults. To provide a communications interface between the flight crew and FLES, a natural language interface, has been implemented. Input to NALI is processed by three processors: (1) the semantic parser, (2) the knowledge retriever, and (3) the response generator. The architecture of NALI has been designed to process both temporal and nontemporal queries. Provisions have also been made to reduce the number of system modifications required for adapting NALI to other domains. This paper describes the architecture and implementation of NALI.

Ali, M.↗