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DOE OSTI2025

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↗

DOE OSTI2024

What Are Ontologies and When Should They Be Used?

Data without description is at best unusable, and at worst, misused. If we do not understand the assumptions and meaning of our data, we are unable to confidently use it. Data today is largely described within a database’s schema, detailing structure and primitive datatypes as part of a relational model, but if we require assurance some data value can be correctly evaluated alongside others beyond the immediate systems in which they are defined, a more portable, richer semantics is needed. Ontologies define knowledge unambiguously across systems and establish the means to reason upon said knowledge using logical inference. They model neutral domains of information rather than data definitions from software or databases that would only serve to enrich a single system’s idiosyncrasies. In this paper, we take a casual stance to explore what ontologies are, how they are built, why they are useful, and when they should be used.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Opportunities for enhancing MLCommons efforts while leveraging insights from educational MLCommons earthquake benchmarks efforts

MLCommons is an effort to develop and improve the artificial intelligence (AI) ecosystem through benchmarks, public data sets, and research. It consists of members from start-ups, leading companies, academics, and non-profits from around the world. The goal is to make machine learning better for everyone. In order to increase participation by others, educational institutions provide valuable opportunities for engagement. In this article, we identify numerous insights obtained from different viewpoints as part of efforts to utilize high-performance computing (HPC) big data systems in existing education while developing and conducting science benchmarks for earthquake prediction. As this activity was conducted across multiple educational efforts, we project if and how it is possible to make such efforts available on a wider scale. This includes the integration of sophisticated benchmarks into courses and research activities at universities, exposing the students and researchers to topics that are otherwise typically not sufficiently covered in current course curricula as we witnessed from our practical experience across multiple organizations. As such, we have outlined the many lessons we learned throughout these efforts, culminating in the need for benchmark carpentry for scientists using advanced computational resources. The article also presents the analysis of an earthquake prediction code benchmark while focusing on the accuracy of the results and not only on the runtime; notedly, this benchmark was created as a result of our lessons learned. Energy traces were produced throughout these benchmarks, which are vital to analyzing the power expenditure within HPC environments. Additionally, one of the insights is that in the short time of the project with limited student availability, the activity was only possible by utilizing a benchmark runtime pipeline while developing and using software to generate jobs from the permutation of hyperparameters automatically. It integrates a templated job management framework for executing tasks and experiments based on hyperparameters while leveraging hybrid compute resources available at different institutions. The software is part of a collection called cloudmesh with its newly developed components, cloudmesh-ee (experiment executor) and cloudmesh-cc (compute coordinator).

58 GEOSCIENCES↗

DOE OSTI2023

Layer-wise Imaging Dataset from Powder Bed Additive Manufacturing Processes for Machine Learning Applications (Peregrine v2022-10.1)

This release consists of six datasets which together include multi-modal layer-wise powder bed images from two different powder bed printing technologies. These datasets are designed primarily to facilitate the development and testing of new computer vision and machine learning based anomaly and defect detection algorithms. The authors provide both training data with corresponding ground truth pixel masks and evaluation data with corresponding baseline prediction pixel masks made by a trained neural network. The laser powder bed fusion (L-PBF) datasets are sourced from EOS M290 and AddUp FormUp 350 printers and the binder jet (BJ) dataset is sourced from an ExOne M-Flex printer. The materials represented in these datasets include 17-4 PH Stainless Steel, GammaPrint-700, Inconel 718, Maraging Steel, and H13 Steel. The sensor imaging modalities represented include visible-light (VL), temporally-integrated (i.e., long duration exposure) near-infrared (TI-NIR), and wide-band infrared (IR). To download the dataset: (1) Create a Globus account. (2) Create a Globus Endpoint on your computer. (3) Transfer the dataset from the OLCF DOI-DOWNLOADS Collection to your Collection. Common troubleshooting steps: (a) Confirm that the transfer is going from OLCF DOI-DOWNLOADS to your Collection. (b) Create an exception for Globus in your antivirus software so that it can create an Endpoint. (c) Manually create a Globus access directory (where the data will be downloaded) by going to the Preferences > Access tab.

36 MATERIALS SCIENCE↗

DOE OSTI2021

ORNL Slicer 2 v0.96 BETA

ORNL Slicer 2 v0.96 BETA is the seventh BETA release of the ORNL Slicer 2 software package. It was released on 9/1/2021 to all users of v0.95, currently totaling over 100 users. This technical memo will highlight all of the new features, updates, and bug fixes released in this latest iteration of the ORNL Slicer 2.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

AOI.1 Application of Artificial Intelligence techniques enabling coal fired power plants the ability to achieve higher efficiency, improved availability, and increased reliability of their operations (Final Report)

During this effort, SparkCognition with support from the Electric Power Research Institute (EPRI) was tasked with applying artificial intelligence (AI) to improve the reliability, efficiency, and safety of operations at a coal-fired plant. By implementing AI techniques, like machine learning (ML), it is believed that operators can leverage existing data sources to gain more insights such as advanced warning of machine degradation. With enough lead time, a reliability engineer can take action to minimize, or even avoid, impact to production. To complete this work effort, SparkCognition developed and refined an ML-based model using sensor data for a Steam Turbine unit at a host site. The models were deployed in an online, web-based solution that allows users to visualize model outputs and supporting data. The final solution, based on SparkCognition’s proprietary software platform called SparkPredict®, was shared with EPRI who completed an online evaluation of results to determine the solution’s ability to detect actionable events.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2023

Verification of the DIF3D Software to Support Fast Reactor Analysis (Rev. 3)

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. DIF3D is central to this system. The driver for this effort requires the 3D Cartesian, triangular-Z, and hexagonal-Z core geometry options of DIF3D be verified. Previous work identified the DIF3D features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying DIF3D’s ability to correctly translate the user’s model in to DIF3D’s preferred format, verifying that options planned for use have the desired effect, and verifying the correctness of the eigenvalue, fixed-source, forward, and adjoint solvers in DIF3D-FD and DIF3D-VARIANT. This manuscript provides the verification tasks and their results with respect to the features needed for current design activities. Since analytic solutions of the neutron diffusion and transport equations are either limited in scope or not possible, multiple tiers of problems unique to each solver and geometry type were implemented. Each of these tiers tests features independent and complementary arguments for why the separate testing of functionalities is acceptable. Finally, this separate testing was also supplemented with a high-level integral check of each the diffusion and transport capabilities and applicable geometries. To accommodate cases which an analytic solution is not feasible, MCNP6.2 was relied upon to provide a higher-order reference solution. This therefore required that the capabilities within MCNP6.2 which were relied upon for this work are also verified in this work. No MCNP discrepancies were noted in this effort. Note that the MCNP6.2 verification included in this work does not stand as a full verification of MCNP6.2, but merely verifies the features used in verifying DIF3D. The verification effort identified no issues that are debilitating or otherwise impactful to design usage of DIF3D, and thus DIF3D version 11.0, release 3012 is considered verified. As some additional changes have been made to the ARC software since this point all versions between release 3012 and 3266 can be considered verified as version 3253 was used for all updates in this revision. The types of issues that were identified were predominantly in the areas of: unclear documentation, software bugs which were inconsequential to final results, editing options which were ignored in favor of printing more information than requested, bugs in the outputs of intermediate results, or secondary output binary file information which was not present. While not a bug, this verification report also identified that the algorithm used to evaluate the peak fast flux in a nodal transport solution can be quite unreliable due to the methodology used and the location of the peak within the mesh. The authors of the report therefore recommend the usage of the EvaluateFlux software (distributed with ARC) as a more robust alternative noting that DIF3D will properly notify the user when the peaking values it is providing are potentially incorrect.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Batched Sparse Linear Algebra Phase 2 (Final Report)

The purpose of the work was to help LLNL develop a broadly applicable set of capabilities that focus on batched sparse linear functionality and its software implementation. The enablement occurred in a broader scope of the Exascale Computing Program (ECP) with an eye on the xSDK collection of applications and libraries. These served as the main dissemination targets and in the end benefitted from this project’s outcomes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Deep Learning Prediction of Protein Complex Structures

Proteins interact to form protein complex to carry out biological functions such as catalytic chemical reaction. Therefore, it is important to develop computational methods to predict protein-protein interaction and the structures of protein complexes to study and enhance protein function. In this project, we successfully developed several deep learning methods to predict inter-protein contacts and the reinforcement learning and optimization methods to reconstruct protein complex structures from predicted inter-chain contacts. The methods were integrated with the MULTICOM protein complex structure prediction system and applied to predict the complex structures of biomass production-related proteins of green algae. During the two and a half years of research and development, all the specific milestones of the project were achieved successfully. 16 publications/manuscripts were produced. 10 software tools were developed. A patent application was submitted. Our MULTICOM predictors leveraging some tools developed in this project were ranked among the top predictors in the 15th Critical Assessment of Techniques for Protein Structure Prediction (CASP15) in 2022.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Batched Sparse Linear Algebra Phase 2

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Unified Software Architecture for Advanced Materials and Manufacturing Technologies Data Management and Processing: FY 2023 Multidimensional Data Correlation Platform

This report details the various digital manufacturing activities ongoing at ORNL as part of the Advanced Materials and Manufacturing Technologies (AMMT) program. The AMMT program is exploring a data-driven approach to demonstrate the use of AM for the fabrication of components for nuclear applications, with the goal of providing a greater understanding of manufacturing quality outcomes that would pave the way toward the development of standards for certification and qualification. The objective of this work package is to establish a digital manufacturing discipline common to all participants of the AMMT program to improve the performance, reliability, and lifetime of nuclear components. As part of this effort, we will develop a unified software architecture for AMMT data management and processing, deploy the digital platform across AMMT participants’ facilities, and generate pedigreed datasets in a common format across multiple labs and facilities. To this end, the MDDC work package has focused on three activities during FY23. First, the MDF Digital Tool was overhauled to better serve the needs of the AMMT program. Next, multiple laser powder bed fusion (L-PBF) systems at the MDF were upgraded to a common sensor package for collecting comparable in situ data across machines. Finally, various improvements relevant to the AMMT program were implemented in the ORNL-developed software tool, Peregrine. This report marks the completion of FY23 milestone M3CR-22OR0403051: Report Describing the Architecture of the Digital Platform to Support AMMT Activities.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Inspecta Technical Report

Sandia National Laboratories (SNL) is in the process of creating Inspecta (International Nuclear Safeguards Personal Examination and Containment Tracking Assistant), an Artificial Intelligence (AI)-powered smart digital assistant (SDA) with robotic capabilities, aimed at enhancing the effectiveness, efficiency, and safety of international nuclear safeguards inspections. This innovative tool is designed to assist inspectors on-site by supporting or automating tasks that are typically mundane, hazardous, or susceptible to errors. In 2021, the development team established the specifications for Inspecta by analyzing International Atomic Energy Agency (IAEA) documents and consulting with former IAEA inspectors and subject matter experts. This process involved aligning in-field inspection tasks with existing commercial or open-source technologies to outline a roadmap for the initial prototype of Inspecta, while also identifying areas needing further research and development. From 2022 – 2024, the focus has shifted to integrating a critical inspection activity, the examination of seals, into an early version of Inspecta. This has involved developing both the software and hardware capabilities necessary for this task. This report outlines the ongoing advancements in Inspecta's functionalities, specifically those supporting the seal examination process.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)

This report describes the University of Iowa portion of a project that is now continuing at Michigan State University. We are developing novel methods, algorithms, and software to enable simulations of molecules and materials at high temperature. This is a key challenge in chemistry and materials science. By refining an approach called Density Matrix Quantum Monte Carlo (DMQMC), we developed faster and more accurate ways to conduct these simulations. These advances will help us understand how temperature affects the behavior of electrons, chemical bonds, and phase transitions in solids and molecules. These breakthroughs are especially important for applications where light and heat drive chemical reactions, superconductivity, and materials used in energy and sensing. In addition, this project involved the development of the open-source HANDE-QMC software package, supporting the broader community in benchmarking and developing finite-temperature electronic structure methods.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Experimental measurements and mathematical modeling of cold plate for aviation thermal management

Herein, this study, which has been motivated by the recent applications of the cold plate device in aviation thermal management, reports on physics-based mathematical models derived from the conservation laws of mass, momentum, and energy, and empiricism-based models. One of the objectives of the present work is to report on an elaborate and successful experimental work carried out on an additively manufactured device for the purpose of rigorously validating the numerical predictions. The excellent agreement between the numerical predictions and measured performance provides much needed confidence in the implementation, in the software package, of the offset-strip fin passage correlations, as well as in the software implementation of user-defined wavy fin correlations for aerospace heat exchangers and cold plates operating with ram air at Reynolds numbers below 8000. The contributions of this work can also be found in the development of a new and accurate thermal-hydraulic analysis procedure, referred to in this paper as plate-fin analogy. Results from this procedure are compared with those from thermal resistance network. The comparative study in this paper of the bulk and discrete enthalpy flux method is also new, as is the relative assessment of four off-set strip fin thermal-hydraulic models.

42 ENGINEERING↗

DOE OSTI2020

BASS: An R Package for Fitting and Performing Sensitivity Analysis of Bayesian Adaptive Spline Surfaces

In this work, we present the R package BASS as a tool for nonparametric regression. The primary focus of the package is fitting fully Bayesian adaptive spline surface (BASS) models and performing global sensitivity analyses of these models. The BASS framework is similar to that of Bayesian multivariate adaptive regression splines (BMARS) from Denison, Mallick, and Smith (1998), but with many added features. The software is built to efficiently handle significant amounts of data with many continuous or categorical predictors and with functional response. Under our Bayesian framework, most priors are automatic but these can be modified by the user to focus on parsimony and the avoidance of overfitting. If directed to do so, the software uses parallel tempering to improve the reversible jump Markov chain Monte Carlo (RJMCMC) methods used to perform inference. We discuss the implementation of these features and present the performance of BASS in a number of analyses of simulated and real data.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

HOSS: Hybrid Optimization Software Suite

HOSS software, developed at LANL, is a powerful, flexible, and parallelized package that enables the user to predict deformation and failure of materials in a variety of situations. LANL’s HOSS software is an R&D 100 finalist that integrates solid mechanics and computational fluid dynamics into a multi-physics platform able to handle millions of interacting and fracturing solids and/or particle systems. This nextgeneration simulation software integrates solid mechanics and computational fluid dynamics into a multi-physics platform able to provide state-of-the-art simulation solutions for a wide field of applications including oil and gas, construction, mining, defense, material sciences, and biomechanics.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Digitizing Curves from LA-10860 to be Used in CritView

This report documents the digitization of figures from LA-10860-MS in order to import the data into the CritView software application. The original figures were created by Los Alamos National Laboratory and the latest revision was released in 1986. All figures were digitized using Engauge Digitizer (ver. 12.1) .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

IER 500: AWE-LLNL Measurement Campaign at DAF [Slides]

Presentation Hosted at Device Assembly Facility (DAF). Joint collaboration by Atomic Weapons Establishment (AWE) and Lawrence Livermore National Laboratory (LLNL). Multiple measurements were recorded through a two-week period with 12 unique objects measured. LLNL deployed Machine learning software program for diagnostic assessments. Current status notes the dedicated DAF team LLNL maintains. Additionally, LLNL is compiling a report on the AWE-LLNL measurements and designing security benchmark experiments. The presentation concludes with future work envisioned.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗