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At least 487 records · Page 27

Automatic building energy model development and debugging using large language models agentic workflow

Building energy modeling (BEM) is a complex process that demands significant time and expertise, limiting its broader application in building design and operations. While Large Language Models (LLMs) agentic workflow have facilitated complex engineering processes, their application in BEM has not been specifically explored. This paper investigates the feasibility of automating BEM using LLM agentic workflow. Here, we developed a generic LLM-planning-based workflow that takes a building description as input and generates an error-free EnergyPlus building energy model. Our robust workflow includes four core agents: 1) Building Description Pre-Processing, 2) IDF Object Information Extraction, 3) Single IDF Object Generator Suite, and 4) IDF Debugging Agent. These agents divide the complex tasks into manageable sub-steps, enabling LLMs to generate accurate and reliable results at each stage. The case study demonstrates the successful translation of a building description into an error-free EnergyPlus model for the iUnit modular building at the National Renewable Energy Laboratory. The effectiveness of our workflow surpasses: 1) naive prompt engineering, 2) other LLM-based workflows, and 3) manual modeling, in terms of accuracy, reliability, and time efficiency. The paper concludes with a discussion on the interplay between foundational models and LLM agent planning design, advocating for the use of fine-tuned, specialized models to advance this field.

97 MATHEMATICS AND COMPUTING↗

PanDA: Production and Distributed Analysis System

The Production and Distributed Analysis (PanDA) system is a data-driven workload management system engineered to operate at the LHC data processing scale. The PanDA system provides a solution for scientific experiments to fully leverage their distributed heterogeneous resources, showcasing scalability, usability, flexibility, and robustness. The system has successfully proven itself through nearly two decades of steady operation in the ATLAS experiment, addressing the intricate requirements such as diverse resources distributed worldwide at about 200 sites, thousands of scientists analyzing the data remotely, the volume of processed data beyond the exabyte scale, dozens of scientific applications to support, and data processing over several billion hours of computing usage per year. PanDA’s flexibility and scalability make it suitable for the High Energy Physics community and wider science domains at the Exascale. Beyond High Energy Physics, PanDA’s relevance extends to other big data sciences, as evidenced by its adoption in the Vera C. Rubin Observatory and the sPHENIX experiment. As the significance of advanced workflows continues to grow, PanDA has transformed into a comprehensive ecosystem, effectively tackling challenges associated with emerging workflows and evolving computing technologies. The paper discusses PanDA’s prominent role in the scientific landscape, detailing its architecture, functionality, deployment strategies, project management approaches, results, and evolution into an ecosystem.

97 MATHEMATICS AND COMPUTING↗

AI-Ready Control System for the Fermilab Accelerator Complex

Reliable, high-intensity operation of the Fermilab Accelerator Complex is critical to the success of the Long-Baseline Neutrino Facility and Deep Underground Neutrino Experiment. We describe the requirements and infrastructure necessary to support routine use of artificial intelligence and machine learning (AI/ML) in the accelerator control system. Three capabilities are identified: a machine learning operations (MLOps) framework standardizing the lifecycle of AI/ML automation from data management through deployment and monitoring; a data quality framework defining and enforcing standards required to build trustworthy AI/ML applications; and workflow integration with large language models to assist physicists, engineers, and operators with information retrieval, code development, and routine analysis. Use cases spanning beam diagnostics, beam control, and support system automation illustrate the technical requirements across the complex.

43 PARTICLE ACCELERATORS↗

DeepLynx Ecosystem 2025

Poor data integration and governance continue to plague complex engineering projects, resulting in missed cost, schedule, and performance targets. Departments operate in isolated systems with manual data exchange, creating fragmented information that compounds errors and leads to significant delays and cost overruns. The DeepLynx ecosystem addresses these challenges through an open-source, modular data management platform that transforms fragmented project data into an integrated digital thread. Built on a federated microservice architecture, the ecosystem comprises seven specialized tools centered around DeepLynx Nexus, a unified data catalog with hierarchical organization and graph-based navigation capabilities. The ecosystem includes: DeepLynx Stream for real-time timeseries data ingestion from industrial sources; DeepLynx Ingest for governed data uploads with formal review workflows; DeepLynx Lattice for ontology-based entity and relationship extraction; DeepLynx Run for workflow orchestration and secure AI/ML compute; DeepLynx Visualize for 3D digital twin visualization; and DeepLynx Insight for AI-assisted document analysis with traceable, grounded responses. Deployable in cloud, on-premise, or hybrid environments using containerized Docker applications and Helm charts, the DeepLynx ecosystem provides flexible infrastructure that adapts to organizational requirements. By consolidating project data into a unified data lake with role-based access controls and OAuth2 authentication, DeepLynx enables digital thread and digital twin capabilities that improve decision-making, reduce risk, and support complex engineering workflows throughout the project lifecycle.

42 - ENGINEERING↗

Proceedings for the Workshop on Applied Nuclear Data Activities 2025

The 2025 Workshop for Applied Nuclear Data Activities (WANDA) covered four topic areas in nuclear data: Nuclear Data and Deterrence, Nuclear Data Prioritization for Fusion, High-Assay Low-Enriched Uranium and Novel Moderators for Advanced Reactors, and Data Preservation and Data Workflows. The intention of this workshop is to connect different communities that are invested in nuclear data and have their own unique sets of needs for the purposes of sharing information, fostering collaboration in areas of shared interest, and leveraging synergistic capabilities. The attendance of federal program managers at these workshops is essential in creating awareness of the needs of their respective communities and in providing information to better guide funding investments. In each of these topical sessions, a general description of the nuclear data needs and/or capabilities was presented, along with discussions of existing capabilities that could be leveraged, potential synergistic needs or resources, and challenges that must be overcome for the application space to progress. There are many synergistic nuclear data needs among these application spaces. The discussion largely focused on increasing the accuracy of the nuclear data and better quantifying the data uncertainties that have the greatest impact on applications. The full-day session on data processing and data workflows was by nature intended to be synergistic and applicable to all technical sessions at WANDA. A notable common theme that was highlighted across all sessions was the need for accelerated delivery of nuclear data products across complex and time-consuming workflows.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Web-based application for the collection, management and release of Alignment and Calibration configurations used in data processing at the Compact Muon Solenoid experiment

The Compact Muon Solenoid (CMS) experiment makes a vast use of alignment and calibration measurements in several data processing workflows: in the High Level Trigger, in the processing of the recorded collisions and in the production of simulated events for data analysis and studies of detector upgrades. A complete alignment and calibration scenario is factored in approximately three-hundred records, which are updated independently and can have a time-dependent content, to reflect the evolution of the detector and data taking conditions. Given the complexity of the CMS condition scenarios and the large number (50) of experts who actively measure and release calibration data, in 2015 a novel web-based service has been developed to structure and streamline their management. The cmsDbBrowser provides an intuitive and easily accessible entry point for the navigation of existing conditions by any CMS member, for the bookkeeping of record updates and for the actual composition of complete calibration scenarios. This paper describes the design, choice of technologies and the first year of usage in production of the cmsDbBrowser.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A Science Data Gateway for Environmental Management

Science data gateways are effective in providing complex science data collections to the world-wide user Q1 communities. In this paper we describe a gateway for the Advanced Simulation Capability for Environmental Management (ASCEM) framework. Built on top of established web service technologies, the ASCEM data gateway is specifically designed for environmental modeling applications. Its key distinguishing feature sinclude (1) handling of complex spatiotemporal data, (2) offering a variety of selective data access mechanisms, (3) providing state-of-the-art plotting and visualization of spatiotemporal data records, and (4) integrating seamlessly with a distributed workflow system using a RESTful interface. ASCEM projectscientists have been using this data gateway since 2011.

ASCEM, Akuna, Database Management↗

SU-D-BRD-03: Improving Plan Quality with Automation of Treatment Plan Checks

Purpose: To evaluate the effectiveness of an automated plan check tool to improve first-time plan quality as well as standardize and document performance of physics plan checks. Methods: The Plan Checker Tool (PCT) uses the Eclipse Scripting API to check and compare data from the treatment planning system (TPS) and treatment management system (TMS). PCT was created to improve first-time plan quality, reduce patient delays, increase efficiency of our electronic workflow, and to standardize and partially automate plan checks in the TPS. A framework was developed which can be configured with different reference values and types of checks. One example is the prescribed dose check where PCT flags the user when the planned dose and the prescribed dose disagree. PCT includes a comprehensive checklist of automated and manual checks that are documented when performed by the user. A PDF report is created and automatically uploaded into the TMS. Prior to and during PCT development, errors caught during plan checks and also patient delays were tracked in order to prioritize which checks should be automated. The most common and significant errors were determined. Results: Nineteen of 33 checklist items were automated with data extracted with the PCT. These include checks for prescription, reference point and machine scheduling errors which are three of the top six causes of patient delays related to physics and dosimetry. Since the clinical roll-out, no delays have been due to errors that are automatically flagged by the PCT. Development continues to automate the remaining checks. Conclusion: With PCT, 57% of the physics plan checklist has been partially or fully automated. Treatment delays have declined since release of the PCT for clinical use. By tracking delays and errors, we have been able to measure the effectiveness of automating checks and are using this information to prioritize future development. This project was supported in part by P01CA059827.

60 APPLIED LIFE SCIENCES↗

Continuous Integration and Delivery for HPC

Continuous integration, delivery, and deployment (CICD) is widely used in DevOps communities, as it allows for teams of all sizes to deploy rapidly-changing hardware and software resources quickly and confidently. In this paper, we will describe how University of Colorado Boulder Research Computing has adopted these practices on the RMACC Summit supercomputer to allow system engineers and researchers alike to capitalize on the benefits of CICD-centric development workflows. We will introduce the topic of CICD at a high level and describe how such practices can ease common software management challenges for High-Performance Computing (HPC) resources. We will then document the infrastructure deployed for Summit, and explain how software such as Jenkins and Singularity enabled adaptation for an HPC environment. We will conclude with two case studies discussing the use of our CICD infrastructure: one case study from the perspective of a system engineer maintaining user-facing resources, and the other case study from the perspective of a researcher developing, maintaining, and using the MFiX-Exa codebase.

97 MATHEMATICS AND COMPUTING↗

Enabling AI in synthetic biology through Construction File specification

The Construction File (CF) specification establishes a standardized interface for molecular biology operations, laying a foundation for automation and enhanced efficiency in experiment design. It is implemented across three distinct software projects: PyDNA_CF_Simulator, a Python project featuring a ChatGPT plugin for interactive parsing and simulating experiments; ConstructionFileSimulator, a field-tested Java project that showcases 'Experiment' objects expressed as flat files; and C6-Tools, a JavaScript project integrated with Google Sheets via Apps Script, providing a user-friendly interface for authoring and simulation of CF. The CF specification not only standardizes and modularizes molecular biology operations but also promotes collaboration, automation, and reuse, significantly reducing potential errors. The potential integration of CF with artificial intelligence, particularly GPT-4, suggests innovative automation strategies for synthetic biology. While challenges such as token limits, data storage, and biosecurity remain, proposed solutions promise a way forward in harnessing AI for experiment design. This shift from human-driven design to AI-assisted workflows, steered by high-level objectives, charts a potential future path in synthetic biology, envisioning an environment where complexities are managed more effectively.

59 BASIC BIOLOGICAL SCIENCES↗

ROBOT: A Tool for Automating Ontology Workflows

BACKGROUND:Ontologies are invaluable in the life sciences, but building and maintaining ontologies often requires a challenging number of distinct tasks such as running automated reasoners and quality control checks, extracting dependencies and application-specific subsets, generating standard reports, and generating release files in multiple formats. Similar to more general software development, automation is the key to executing and managing these tasks effectively and to releasing more robust products in standard forms. For ontologies using the Web Ontology Language (OWL), the OWL API Java library is the foundation for a range of software tools, including the Protégé ontology editor. In the Open Biological and Biomedical Ontologies (OBO) community, we recognized the need to package a wide range of low-level OWL API functionality into a library of common higher-level operations and to make those operations available as a command-line tool. RESULTS:ROBOT (a recursive acronym for "ROBOT is an OBO Tool") is an open source library and command-line tool for automating ontology development tasks. The library can be called from any programming language that runs on the Java Virtual Machine (JVM). Most usage is through the command-line tool, which runs on macOS, Linux, and Windows. ROBOT provides ontology processing commands for a variety of tasks, including commands for converting formats, running a reasoner, creating import modules, running reports, and various other tasks. These commands can be combined into larger workflows using a separate task execution system such as GNU Make, and workflows can be automatically executed within continuous integration systems. CONCLUSIONS:ROBOT supports automation of a wide range of ontology development tasks, focusing on OBO conventions. It packages common high-level ontology development functionality into a convenient library, and makes it easy to configure, combine, and execute individual tasks in comprehensive, automated workflows. This helps ontology developers to efficiently create, maintain, and release high-quality ontologies, so that they can spend more time focusing on development tasks. It also helps guarantee that released ontologies are free of certain types of logical errors and conform to standard quality control checks, increasing the overall robustness and efficiency of the ontology development lifecycle.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DNDO Analysis Cell Concept

The Domestic Nuclear Detection Office (DNDO) has a mission of implementing rad/nuc interdiction capabilities for a managed and coordinated response to threats, integration of federal nuclear forensics programs, and coordinating the development of the global nuclear detection and reporting architecture. In the process of executing this mission, DNDO has generated substantial information, data, technical results, operational workflows and analytical tools. The effective utilization of these resources is an overarching goal of the organization. After nearly a decade of performing work, DNDO faces a challenge in capitalizing on the large amount of data, reports, processes, tools, and people. As new work is being planned, managers and researchers need to have an understating of what information has been collected, what tools are available, the collaborations which can be utilized to propel the work forward, processes to plan and execute, and how to present conclusions and results that can assist the government in making decisions. This type of challenge can be met through the use of a series of organized and connected elements which form a broader structure (cell) that promotes cross utilization of elements such that they can be tailored (analyzed) to fit the context of the problem to be solved. The development of an analysis cell for DNDO will address the challenges of utilizing existing elements, identifying gaps, annually reporting the performance of rad/nuc interdiction instrumentation, and planning the execution of future work.

Pagh, Richard T.↗

AiiDA: automated interactive infrastructure and database for computational science

Computational science has seen in the last decades a spectacular rise in the scope, breadth, and depth of its efforts. Notwithstanding this prevalence and impact, it is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. Great benefits could follow instead from adopting concepts and tools coming from computer science to manage, preserve, and share these computational efforts. We illustrate here our paradigm sustaining such vision, based around the four pillars of Automation, Data, Environment, and Sharing. We then discuss its implementation in the open-source AiiDA platform (http://www.aiida.net), that has been tuned first to the demands of computational materials science. AiiDA’s design is based on directed acyclic graphs to track the provenance of data and calculations, and ensure preservation and searchability. Remote computational resources are managed transparently, and automation is coupled with data storage to ensure reproducibility. Last, complex sequences of calculations can be encoded into scientific workflows. We believe that AiiDA’s design and its sharing capabilities will encourage the creation of social ecosystems to disseminate codes, data, and scientific workflows.

Materials Science↗

Variable Grid Method

NETL’s Variable Grid Method (VGM) is a novel approach that leverages GIS capabilities to simultaneously visualize and quantify spatial data trends and underlying data uncertainty. The flexible VGM approach utilizes a range of spatial datasets and uncertainty quantifications, which can be calculated using data related to sample density, sample variance, interpolation error, multiple simulations, etc., to create an integrated visualization of data and uncertainty. The intuitive manner of the VGM helps communicate the relationship between uncertainty and spatial data to effectively guide research, support advanced computation analyses, and helps inform research, management and policy decisions. The VGM approach is being developed into a standalone tool designed to integrate into a variety of research workflows, providing users the capabilities to utilize the VGM for their datasets, analysis, and models in support of their decision making needs. The VGM approach was developed as part of NETL’s Offshore portfolio. It was further matured and utilized in projects associated with both NETL’s Unconventional Resources and Carbon Storage portfolios, and is now being further developed by Varigrid, LLC.

Carbon Storage↗

Monitoring data transfer latency in CMS computing operations

During the first LHC run, the CMS experiment collected tens of Petabytes of collision and simulated data, which need to be distributed among dozens of computing centres with low latency in order to make efficient use of the resources. While the desired level of throughput has been successfully achieved, it is still common to observe transfer workflows that cannot reach full completion in a timely manner due to a small fraction of stuck files which require operator intervention.For this reason, in 2012 the CMS transfer management system, PhEDEx, was instrumented with a monitoring system to measure file transfer latencies, and to predict the completion time for the transfer of a data set. The operators can detect abnormal patterns in transfer latencies while the transfer is still in progress, and monitor the long-term performance of the transfer infrastructure to plan the data placement strategy.Based on the data collected for one year with the latency monitoring system, we present a study on the different factors that contribute to transfer completion time. As case studies, we analyze several typical CMS transfer workflows, such as distribution of collision event data from CERN or upload of simulated event data from the Tier-2 centres to the archival Tier-1 centres. For each workflow, we present the typical patterns of transfer latencies that have been identified with the latency monitor.We identify the areas in PhEDEx where a development effort can reduce the latency, and we show how we are able to detect stuck transfers which need operator intervention. Lastly, we propose a set of metrics to alert about stuck subscriptions and prompt for manual intervention, with the aim of improving transfer completion times.

97 MATHEMATICS AND COMPUTING↗

TeMPI Shim

This is the manual for the TeMPI Shim library, whose goal is to facilitate scientific apps being loosely coupled through MPI. TeMPI Shim can be used to create and manage Message Passing Interface (MPI, see [MPI]) Communicators for Single Program, Multiple Data (SPMD, see [SPMD]) and Multiple Programs, Multiple Data (MPMD, see [MPMD]) workflows. MPI provides the MPI_APPNUM command number to each of the processes within its context. This number, starting at 0, is the application number being executed. In a case where 3 applications are being run in MPMD mode, there would be MPI_APPNUM values of 0, 1, and 2. TeMPI Shim creates intra- and inter-communicators between each pair of MPI_APPNUM values. In the aforementioned case, application 0 would have intra- and inter-communicators to speak to itself, application 1, and application 2. This is replicated for each of the applications. Additionally, TeMPI Shim creates intra- and inter-communicators for the first MPI rank of each application to directly communicate only with each other. Finally, TeMPI Shim creates its own copy of the default world communicator, i.e., MPI_COMM_WORLD. In the case where there is only a single application, it will have the communicators to only speak with itself. TeMPI Shim is useful in this case since it is considered good practice for MPI applications to copy the default world communicator and reference this copy (see [Duplicate World]_) anyways. Ultimately, it provides value independent of the number of applications present.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Computational Tools and Workflows for Quantitative Risk Assessment and Decision Support for Geologic Carbon Storage Sites: Progress and Insights from the U.S. DOE’s National Risk Assessment Partnership

The 2005 Intergovernmental Panel on Climate Change (IPCC) Special Report on CCS raised the profile of CO2 capture and storage (CCS) as an important technology for reducing greenhouse gas (GHG) emissions. CCS is now recognized as a key component of most climate change mitigation scenarios. Since publication of that report the international research, development, and deployment (RD&D) community has advanced key technical aspects, clarified regulatory requirements, explored value chain and infrastructure solutions, and developed incentive paradigms to enable and promote large-scale deployment of CCS. These efforts have included research to better characterize geologic storage resources, to improve injection performance and storage efficiency, to assess and manage subsurface environmental risks, and to advance monitoring technologies to assure system conformance. These efforts have helped to build confidence in the viability of geologic carbon storage (GCS), but stakeholder concerns about long-term risks and liability associated with GCS remain a hurdle to broad acceptance and large-scale deployment of CCS. Since 2010, the U.S. DOE’s National Risk Assessment Partnership (NRAP) – a research collaboration between five contributing national laboratories – has worked to establish and demonstrate methods and tools to quantify and manage the subsurface environmental risks associated with GCS, amidst uncertainty. This work supports the Office of Fossil Energy and Carbon Management Carbon Transport and Storage Program’s goal of advancing safe and secure commercial-scale GCS deployment. To address the technical challenge of simulating the physical response of the GCS site to large-scale CO2 injection, NRAP has adopted an approach that relies on coupling computationally efficient reduced-order and/or data-driven proxy models of important system components (i.e., storage reservoir, sealing caprock, leakage pathways, intermediate formations, overlying groundwater aquifers, and the atmosphere) in integrated assessment framework. That integrated model of the physical system is complemented with fit-for purpose functionality to support site characterization and risk-related decisions. The recently released NRAP Phase II toolset includes the Open-Source Integrated Assessment Model (NRAP-Open-IAM) for evaluation of trends in leakage risk and potential impact, tools to support monitoring design optimization (Designs for Risk Evaluation and Management – DREAM v3.0 and Passive Seismic Monitoring Tool - PSMT), and tools for state of stress evaluation (State-of-Stress Analysis Tool - SOSAT) and forecasting induced seismicity risk. The NRAP team has also released a pair of reports describing conceptual workflows to incorporate physics-based, quantitative risk assessment into many of the design, planning, operation, and closure decisions for GCS projects. An online catalogue highlights published studies where these tools and methods are demonstrated. In this presentation, the utility of these products to assess risks and address key stakeholder questions will be highlighted through examples, and related insights about the safety and security of geologic carbon storage in qualified storage sites will be discussed. The prospect of rapid, large-scale deployment of GCS technology to aggressively reduce anthropogenic CO2 emissions requires careful consideration of interference between multiple commercial-scale storage projects within a basin. Going forward, NRAP is expanding and adapting site-scale risk quantification tools and methods to enable assessment of risks and inform management decisions for basin-scale deployment. Increasingly, this work will leverage next-generation approaches for surrogate modelling, fast prediction, and advanced visualization enabled by machine learning and artificial intelligence to promote virtual learning, scenario evaluation, and augment risk-based decision making.

quantitative risk assessment, geologic carbon stor↗