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At least 397 records · Page 22

A Graph Neural Network Surrogate Model for hls4ml

Recent advancements in use of machine learning (ML) techniques on field-programmable gate arrays (FPGAs) have allowed for the implementation of embedded neural networks with extremely low latency. This is invaluable for particle detectors at the Large Hadron Collider, where latency and used area are strictly bounded. The hls4ml framework is a procedure that converts trained ML model software to a synthesis result to can be used on an FPGA. However, running the pipeline is a time-consuming procedure, and there is a strong risk of failure. In particular, it may not be possible to successfully convert a model into a synthesis result, or the resource consumption of the model may exceed the resources of the target FPGA. To aid with this development, we introduce wa-hls4ml, a surrogate model using a graph neural network to emulate the structure of the source models. The goal is to estimate the chance of success and resource consumption of a given model when passed through the hls4ml pipeline, without needing to run the pipeline.

Plotnikov, Dennis↗

GPLaSDI: Gaussian Process Latent Space Dynamics Identification

GPLaSDI is a software that introduces GPLaSDI, a novel LaSDI-based framework that relies on Gaussian process (GP) for latent space ODE interpolations. Using GPs offers two significant advantages. First, it enables the quantification of uncertainty over the reduced order model (ROM) predictions. Second, leveraging this prediction uncertainty allows for efficient adaptive training through a greedy selection of additional training data points. This approach does not require prior knowledge of the underlying PDEs. Consequently, GPLaSDI is inherently non-intrusive and can be applied to problems without a known PDE or its residual. We demonstrate the effectiveness of our approach on the Burgers equation, Vlasov equation for plasma physics, and a rising thermal bubble problem. Our proposed method achieves between 200 and 100,000 times speed-up, with up to 7% relative error.

Choi, Youngsoo↗

Uncertainty Visualization of Critical Points of 2D Scalar Fields for Parametric and Nonparametric Probabilistic Models

This paper presents a novel end-to-end framework for closed-form computation and visualization of critical point uncertainty in 2D uncertain scalar fields. Critical points are fundamental topological descriptors used in the visualization and analysis of scalar fields. The uncertainty inherent in data (e.g., observational and experimental data, approximations in simulations, and compression), however, creates uncertainty regarding critical point positions. Uncertainty in critical point positions, therefore, cannot be ignored, given their impact on downstream data analysis tasks. Here, in this work, we study uncertainty in critical points as a function of uncertainty in data modeled with probability distributions. Although Monte Carlo (MC) sampling techniques have been used in prior studies to quantify critical point uncertainty, they are often expensive and are infrequently used in production-quality visualization software. We, therefore, propose a new end-to-end framework to address these challenges that comprises a threefold contribution. First, we derive the critical point uncertainty in closed form, which is more accurate and efficient than the conventional MC sampling methods. Specifically, we provide the closed-form and semianalytical (a mix of closed-form and MC methods) solutions for parametric (e.g., uniform, Epanechnikov) and nonparametric models (e.g., histograms) with finite support. Second, we accelerate critical point probability computations using a parallel implementation with the VTK-m library, which is platform portable. Finally, we demonstrate the integration of our implementation with the ParaView software system to demonstrate near-real-time results for real datasets.

97 MATHEMATICS AND COMPUTING↗

components for the MuMMI software release

The Department of Energy and the National Cancer Institute have developed new software for conducting multi-scale simulations of complex systems. This software, called the Multiscale Machine-Learned Modeling Infrastructure (MuMMI), couples simulations on three spatial scales to study slow, large-scale reorganizations of biomolecular systems with the speed of continuum and coarse-grained models while revealing selected interactions at full atomic precision. In these simulations, coarse-to-fine model conversions are used to spawn relevant fine-scale simulations along chosen order parameters, and fine-to-coarse feedback is used to iteratively improve the accuracy and multi-scale consistency of coarse-scale and continuum simulations. The complete MuMMI framework will be reviewed and released as open-source software by Lawrence Livermore National Laboratory. This review covers a subset of the MuMMI components that were developed exclusively at the Los Alamos National Laboratory.

Neale, Christopher↗

FLORIS v3.5 Wake Modeling and Wind Farm Controls Software [SWR-17-43 and SWR-14-20]

FLORIS is a controls-focused wind farm simulation software incorporating steady-state engineering wake models into a performance-focused Python framework. It has been in active development at NREL since 2013 and the latest release is FLORIS v3.5.Online documentation is available at https://nrel.github.io/floris. The software is in active development and engagement with the development team is highly encouraged. If you are interested in using FLORIS to conduct studies of a wind farm or extending FLORIS to include your own wake model, please join the conversation in GitHub Discussions! https://www.nrel.gov/wind/floris.html

Fleming, Paul↗

geoPFA: A Python-Based Open-Source Software for 3D Geothermal PFA

This work presents a novel Python-based framework, geoPFA, for conducting 3D play fairway analysis (PFA) tailored to superhot geothermal systems. The workflow has been applied to the Nesjavellir field in Iceland, a candidate site for the third Iceland Deep Drilling Project's superhot production scenarios. This application demonstrates the value of modular, transparent, and extensible workflows for integrating geological, geophysical, and simulation-derived datasets in high-enthalpy environments. Preliminary results indicate favorable zones consistent with known hydrothermal activity. The geoPFA library will soon be publicly available, offering a scalable and reproducible approach to geothermal exploration across varied geological contexts.

15 GEOTHERMAL ENERGY↗

Building Efficiency Targeting Tool for Energy Retrofits (BETTER) Web Application (BETTER Web App) v1.0

The Building Efficiency Targeting Tool for Energy Retrofits (BETTER) V.1.0 web application identifies cost-saving energy and emissions reductions in buildings and portfolios, without site visits or complex modeling. With minimal data entry, BETTER benchmarks a building's or portfolio's energy use against peers; quantifies energy, cost, and greenhouse gas (GHG) reduction potential; and recommends energy efficiency measures for individual buildings or portfolios, targeting specific energy savings levels. The source code of BETTER's modular, cross-platform analytical engine has previously been disclosed (2019-001) and is available on GitHub and can be adopted, redeveloped, and redistributed freely under an open-source license, allowing users to incorporate BETTER's analytical capabilities into their own software platforms and tools. The BETTER V.1.0 web application, developed with the Django web-framework and the Model-View-Controller (MVC) architecture being disclosed here, provides a graphical user interface (GUI) for any user to view the software tutorials, download and upload a data entry template, configure and run the BETTER analyses, and view the final analytical reports.

Szum, Carolyn↗

Autonomous Inverter Controls for Resilient and Secure Grid Operation: Vector Control Design for Grid Forming

The project addresses both fundamental and practical challenges of GFM/GFL inverter control for the power grids with high inverter based resources (IBRs) penetration. A data- driven modeling technique is applied to accurately model dynamics of PWM inverters, including electromagnetic-transient (EMT). Systematic and integrative designs of grid- forming (GFM) and grid-following (GFL) primary controls are developed to guarantee system performance under either normal or abnormal operating conditions without violating constraints. This modeling and control framework provides black-start capability in case of an outage without relying on rotating generators, and its secondary control is also shown to enhance resilience against cyber-physical attacks.

14 SOLAR ENERGY↗

Multi-Entity Simulation with CoSim Toolbox

Co-simulation is an analysis technique for linking multiple software models during runtime by facilitating data exchange and simulation time synchronization. There are numerous challenges when constructing an effective co-simulation including simulation tool installation, data management, and writing new models in a manner compatible with the co-simulation framework of choice. CoSim Toolbox is an integration of multiple pieces of software designed to make assembling such a co-simulation in HELICS easier. This report summarizes the existing capabilities of CoSim Toolbox and outlines future development plans.

97 MATHEMATICS AND COMPUTING↗

Generalizable Web User Interface for Scalable and Streamlined Deployment of Building Energy Management Systems in Small and Medium-Sized Commercial Buildings

Small and medium-sized commercial buildings (SMCBs) comprise 94% of US commercial buildings yet face significant barriers to implementing building energy management systems despite advances in smart device technology. Existing solutions present critical limitations: cloud-based API solutions simplify deployment but create vendor lock-in constraints; commercial integrated software solutions ensure compatibility via standardized protocols but require substantial cost and technical expertise; open-source IoT platforms offer cost-effective vendor independence but provide insufficient standardized protocol support for commercial building automation. This research presents a generalizable web user interface framework that bridges the gap between evolving smart device capabilities and lagging software infrastructure for SMCBs. The proposed system integrates VOLTTRON open-source middleware with an automated configuration converter that transforms unified specifications written in YAML, a human-readable data-serialization format, into system-specific files, streamlining manual setup processes. The vendor-agnostic architecture supports industry-standard protocols (BACnet and Modbus) and semantic building models while providing adaptive web interfaces that dynamically adjust to various building configurations. Demonstrations through simulation-based testing and a field deployment show automatic interface adaptation across heterogeneous HVAC systems and multizone monitoring. The automated configuration converter also substantially reduces labor-intensive setup.

Chung, Jihoon [ORNL] (ORCID:0000000184880815)↗

T3CO (Transportation Technology Total Cost of Ownership) Open Source [SWR-21-54]

T3CO (Transportation Technology Total Cost of Ownership), is open source software for modeling total cost of ownership for commercial vehicles with advanced powertrains. T3CO is a modeling framework for determining geospatially and temporally optimized total cost of ownership (TCO) for vehicle powertrain technologies. T3CO runs NREL's FASTSim™ software for a representative set of operating conditions to minimize TCO based on vehicle parameters that affect purchase and operating costs (e.g., fuel/electricity consumption, asset depreciation, opportunity costs associated with charging time) while simultaneously ensuring that firm performance constraints (e.g. zero-to-sixty time, gradeability) are satisfied. T3CO will enable the user to control which powertrain parameters are used in optimizing TCO, and these parameters will be modified by a multi-objective optimization (MOO) algorithm to identify a Pareto-optimal solution set. The optimization algorithm will be modular so that users can choose from many different MOO options or insert their own user-defined optimization tool. NREL T3CO Homepage: https://www.nrel.gov/transportation/t3co.html PyPI package: https://pypi.org/project/t3co/

Lustbader, Jason↗

SAM Theory Manual

The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR reactor safety analysis. It aims to provide fast-running, modest-fidelity, whole-plant transient analyses capabilities, which are essential for fast turnaround design scoping and engineering analyses of advanced reactor concepts. While SAM is being developed as a system-level modeling and simulation tool, advanced modeling techniques being implemented include a reduced-order three-dimensional module, pseudo 3-D conjugate heat transfer modeling in reactor core, flexible and multi-scale modeling of heat transfer between fluid and structures, in addition to the advances in software environments and design, and numerical methods. SAM aims to be a generic system-level safety analysis tool for advanced non-LWRs, including Liquid-Metal-cooled fast Reactors (LMR), Molten Salt Reactors (MSR), Fluoride-salt-cooled High- temperature Reactors (FHR), and High-Temperature Gas-cooled Reactors (HTGR). SAM takes ad- vantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented computational framework (MOOSE), and its underlying meshing and finite-element library and linear and non-linear solvers, to leverage the modern advanced software environments and numerical methods. This document provides the theoretical and technical basis of the code to help users understand the underlying physical models (such as governing equations, closure models, and component models), system modeling approaches, numerical discretization and solution methods, and the overall capabilities in SAM. As new code capabilities and features are added, the SAM Theory Manual will be updated periodically to keep it consistent with the state of the development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

SAM Theory Manual

The System Analysis Module (SAM) is an advanced and modern system analysis tool under development at Argonne National Laboratory for advanced non-LWR reactor safety analysis. It aims to provide fast-running, modest-fidelity, whole-plant transient analyses capabilities, which are essential for fast turnaround design scoping and engineering analyses of advanced reactor concepts. While SAM is being developed as a system-level modeling and simulation tool, advanced modeling techniques being implemented include a reduced-order three-dimensional module, pseudo 3-D conjugate heat transfer modeling in reactor core, flexible and multi-scale modeling of heat transfer between fluid and structures, in addition to the advances in software environments and design, and numerical methods. SAM aims to be a generic system-level safety analysis tool for advanced non-LWRs, including Liquid-Metal-cooled fast Reactors (LMR), Molten Salt Reactors (MSR), Fluoride-salt-cooled High-temperature Reactors (FHR), and High-Temperature Gas-cooled Reactors (HTGR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented computational framework (MOOSE), and its underlying meshing and finite-element library and linear and non-linear solvers, to leverage the modern advanced software environments and numerical methods. This document provides the theoretical and technical basis of the code to help users understand the underlying physical models (such as governing equations, closure models, and component models), system modeling approaches, numerical discretization and solution methods, and the overall capabilities in SAM. As new code capabilities and features are added, the SAM Theory Manual will be updated periodically to keep it consistent with the state of the development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Establishing model credibility for process-microstructure-property relationships in additive manufacturing using exascale computing

Additive Manufacturing (AM) of alloys holds significant promise as a disruptive technology in various industries, yet its adoption is often hindered by challenges in achieving consistent part quality. These issues are primarily due to the complex process-microstructure-property (PSP) relationships inherent to AM. Computational models can greatly aid in understanding these relationships, but their widespread impact and adoption has been limited by a lack of validated, open-source, and computationally efficient PSP modeling frameworks and hardware limitations. Here, this study leverages the ExaAM software suite and data from the AMBench-2018 series of laser powder bed fusion (LPBF) benchmark experiments to perform a comprehensive model assessment, including verification, validation, sensitivity analysis, and uncertainty quantification. The RADICAL-EnTK workflow manager was used to perform an ensemble of heat transport, solidification, and mechanical response simulations on the exascale computer Frontier, considering uncertainties in critical model inputs such as laser spot size and nucleation parameters, and consisting of 125 explicit grain structure simulations and 7875 crystal plasticity simulations. For a selected location within the Inconel 625 AMBench-2018 test artifact, sensitivity analysis and uncertainty quantification were performed using the predicted distributions of grain structure and mechanical properties. Qualitative agreement was found between the predicted grain size and texture and the observed AMBench-2018 microstructure, the mean predicted yield stress was within 5% of the experimental measurement mean, and the mean predicted engineering stress at 5% strain was within 10% of the experimental measurement mean. The insights gained from development and validation of the ExaAM PSP modeling framework will help guide future directions for enhancing the credibility and reliability of PSP models in AM, thereby accelerating the adoption of AM technologies in various industries.

Additive manufacturing↗

Mind the Gap: Building Simulation in the Architectural Design Studio

Building modelling and simulation approaches are increasingly being utilized in architectural design studios to guide and inform the design process and offer evidence-based feedback on proposed building performance. The development of intuitive and simplified simulation interfaces has greatly contributed to achieving this integration. One aspect that is often overlooked is the workflow that governs and regulates integrated design, which can have significant impacts on final design outcomes. Currently there are numerous software packages available for building performance simulations. This makes it challenging to select an appropriate tool that provides accurate results yet allows a designer to make informed architectural decisions with a designer-friendly interface. Furthermore, workflows to incorporate simulations into the design process proved to highly impact student’s project design integration. Yet, it is not clear what type of workflows are successful to achieve this goal, under what conditions, and/or for which building and site typologies. This paper addresses these issues by first reviewing three different workflows for integrating building performance simulation processes and highlighting their strengths and weaknesses. Second, a comparative case study approach was employed to test three of the most common workflows in three different integrated design architectural studios at the senior and vertical studio levels as well as in two courses that run parallel and complementary to the design studios. The workflows, processes, and the resultant student projects were further analyzed based on criteria for better integrated design and architectural excellence as outlined in the American Institute of Architects Committee on the Environment (AIA COTE) Top 10 Student’s Competition. Third, to situate the pedagogical case studies’ results within a larger context, a survey of the AIA COTE Top 10 student competition award recipients over the last five years was conducted. The results are summarized in a pedagogical framework that outlines best strategies of the type of workflows, software, design process used, methods to achieve desired interaction between design process and analytical feedback, and metrics for educators to evaluate the success of this integration and their learning outcomes in the design studio. The goal is to help bridge the gap between the building design and simulation within the design studio’s creative process for more integrated design outcomes.

Elzeyadi, Ihab↗

Data analysis and modeling pipelines for controlled networked social science experiments

There is large interest in networked social science experiments for understanding human behavior at-scale. Significant effort is required to perform data analytics on experimental outputs and for computational modeling of custom experiments. Moreover, experiments and modeling are often performed in a cycle, enabling iterative experimental refinement and data modeling to uncover interesting insights and to generate/refute hypotheses about social behaviors. The current practice for social analysts is to develop tailor-made computer programs and analytical scripts for experiments and modeling. This often leads to inefficiencies and duplication of effort. In this work, we propose a pipeline framework to take a significant step towards overcoming these challenges. Our contribution is to describe the design and implementation of a software system to automate many of the steps involved in analyzing social science experimental data, building models to capture the behavior of human subjects, and providing data to test hypotheses. The proposed pipeline framework consists of formal models, formal algorithms, and theoretical models as the basis for the design and implementation. We propose a formal data model, such that if an experiment can be described in terms of this model, then our pipeline software can be used to analyze data efficiently. The merits of the proposed pipeline framework is elaborated by several case studies of networked social science experiments.

97 MATHEMATICS AND COMPUTING↗

AI for nuclear physics: the EXCLAIM project

An overview of the recent activity of the newly funded EXCLusives with AI and Machine learning (EXCLAIM) collaboration is presented. The main goal of the collaboration is to develop a framework to implement AI and machine learning techniques in problems emerging from the phenomenology of high energy exclusive scattering processes from nucleons and nuclei, maximizing the information that can be extracted from various sets of experimental data, while implementing theoretical constraints from lattice QCD. A specific perspective embraced by EXCLAIM is to use the methods of theoretical physics to understand the working of ML, beyond its standardized applications to physics analyses which most often rely on industrially provided tools, in an automated way.

Analysis and statistical methods↗

SAM User’s Guide

The System Analysis Module (SAM) is a modern system analysis tool being developed at Argonne National Laboratory for advanced non-LWR safety analysis. It aims to provide fast-running, whole-plant transient analyses capability with improved-fidelity for Sodium-cooled Fast Reactors (SFR), Lead-cooled Fast Reactors (LFR), and Molten Salt Reactors (MSR) or Fluoride-cooled High-temperature Reactors (FHR). SAM takes advantage of advances in physical modeling, numerical methods, and software engineering to enhance its user experience and usability. It utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage the modern advanced software environments and numerical methods. This document provides a user’s guide, which will help users understand the input description and core capabilities of the SAM code. A brief overview of the code is presented, as well as how to obtain and run it. The input syntax for various parts of the code is provided. Additionally, a number of example problems, starting with simple unit component problems to problems with increasing complexity, are provided. Because the code is still under active development, this SAM User’s Guide will evolve with periodic updates.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗