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At least 217 records · Page 12

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DOE OSTI2026

Future foundries: A convergent manufacturing platform

This article introduces the Future Foundries platform developed at Oak Ridge National Laboratory, a first-generation research system designed to demonstrate convergent manufacturing. Convergent manufacturing brings together additive, subtractive, and transformative processes in a digitally interconnected environment to enable end-to-end production workflows. By linking traditionally discrete steps, convergent platforms accelerate production, improve repeatability, and support high-mix, low-volume manufacturing. The Future Foundries platform exemplifies this vision in practice by combining four modular, vendor-agnostic process cells that include robotic WAAM, induction heating, optical metrology, and machining, coordinated through an automated pallet handler and a ROS 2-based digital thread. This architecture provides the flexibility and scalability needed for agile production in small and medium-sized manufacturing enterprises and for field deployable manufacturing. Two case studies illustrate the platform’s capabilities. The first presents an integrated workflow for fabricating, transforming, and repairing critical replacement components, showing how consolidated thermal, additive, inspection, and machining operations reduce manual part handling and streamline process flow. The second case study highlights coordinated multi-part production enabled by automated pallet logistics and multi-cell scheduling. Together, these examples showcase convergent manufacturing as a practical and scalable strategy for strengthening domestic casting and forging capacity, improving supply-chain resilience, and enabling rapid, adaptable production of mission-critical components.

Convergent manufacturing↗

DOE OSTI2026

Best practices in software development for robust and reproducible geoscientific models based on insights from the Global Carbon Budget's dynamic vegetation models

Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.

Gregor, Konstantin [Technical Univ. of Munich (Ger↗

DOE OSTI2024

Modeling and Design of the Triton OWC System (Final Report)

Two versions of the Triton Oscillating Water Column type device will be modeled in WEC Sim. First, a model of a wave-tank scale device which can be tuned and validated against tank test data. Second, a model of the deployment-scale device will be constructed following the method of the tank-scale device to ensure that relevant physics are captured. In the latter case, the geometry, PTO architecture, and other design details are not yet finalized, so the model will serve as a platform for design iteration as time and budget allows. A subset of this iteration will be automated using existing WEC-Sim capabilities. A primary focus of this work will be familiarizing Triton personnel with the WEC-Sim workflow and model details so that the model of the deployment device can continue to be enhanced after project end.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

Pre-metered coating flow models with Goma 7: Workflow Tutorial

Tutorials for modeling of slot-die and slide-die coating flows with Goma 7, an open source finite element code, are presented. The tutorials cover the workflow to attaining steady state solutions for these flows, and continuation strategies for navigating the operating windows. Advanced topics of coating window prediction, automated multiparameter continuation, non-Newtonian rheology, dynamic contact line modeling, and some more solution strategies are also covered.

08 HYDROGEN↗

DOE OSTI2025

Treyson Ricks - Intern Showcase Poster

Quinone-based sorbents offer a tunable, energy-efficient route to electrochemical CO2 capture, but systematic guidance for molecular design is lacking. Here, we report a high-throughput computational workflow that combines density functional theory (DFT) screening with machine-learning (ML) modeling to evaluate CO2 binding thermodynamics across several quinone derivatives, spanning benzoquinones, naphthoquinones, and anthraquinones. In addition to using solvents to stabilize the quinone anion and dianion, we studied the effect of ion-pairing on the reduction potentials and the CO2 binding energy. Automated Python scripts handled geometry optimizations and adduct-formation energies on an HPC cluster, reducing manual effort significantly. This integrated platform can uncover structure–property relationships and enables rapid in silico evaluation of untested candidates. We present one example from our workflow to showcase the capability of using quinones with ion-pairing to effectively capture CO2. Our approach paves the way for the rational selection of optimal quinone sorbents and can be extended with experimental thermochemical and kinetic data, alternative redox cycles, and stability assessments to accelerate development of next-generation electrochemical CO2 capture materials.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

DOE OSTI2026

AI-Based Analytics and Energy Modeling Framework for Characterizing Urban Energy Systems

Developing location-specific district energy models is essential for understanding energy patterns and supporting efficient management and planning decisions. However, accurately characterizing these models remains challenging due to gaps in building characteristics and labor-intensive traditional modeling workflows. To address these challenges, we develop an AI-based framework that integrates top-down and bottom-up building energy data to automate urban energy model characterization. The framework trains multimodal deep learning models using heterogeneous ResStockTM datasets to infer missing building characteristics from varying levels of known information and generate simulation-ready inputs for district-scale energy modeling. It also employs a conditioning-based injection approach to generate ”what-if” scenarios, enabling users to explore retrofit, efficiency, and technology-upgrade pathways. Integrated within URBANoptTM, a bottom-up district energy modeling platform for simulating co-located buildings, the framework infers detailed building-level inputs required for bottom-up simulations. Both localized and generalized AI models are developed to learn relationships across categorical, numerical, and time-series data, enabling reconstruction of missing attributes and generation of targeted upgrade scenarios. We demonstrate this methodology on a residential neighborhood in Baltimore, MD, assessing internal consistency against ResStock reference data and URBANopt simulation, and comparing selected attributes against real-world building characteristics. Results show strong overall predictive accuracy in data completion and scenario generation, with localized and generalized models offering complementary trade-offs between precision and scalability. Overall, our automated framework streamlines energy modeling and provides a reliable framework for urban building energy characterization.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

GlideinBenchmark: collecting resource information to optimize provisioning

Choosing the right resource can speedup jobs completion, better utilize the available hardware and visibly reduce costs, especially when renting computers on the cloud. This was demonstrated in earlier studies on HEPCloud. But the benchmarking of the resources proved to be a laborious and time-consuming process. This paper presents GlideinBenchmark, a new Web application leveraging the pilot infrastructure of GlideinWMS to benchmark resources, and shows how to use the data collected and published by GlideinBenchmark to automate the optimal selection of resources. An experiment can select the benchmark or the set of benchmarks that most closely evaluate the performance of its workflows. With GlideinBenchmark and the help of the GldieinWMS Factory it controls the benchmark execution. Finally, a scheduler like HEPCloud’s Decision Engine can use the results to optimize resource provisioning.

Mambelli, Marco↗

DOE OSTI2025

Automating Testing of DUNE Electronics via a Finite State Machine

The Deep Underground Neutrino Experiment (DUNE) is a flagship international collaboration designed to study neutrinos tiny, nearly massless particles that may hold answers to fundamental questions about the Universe. Fermilab s Robotic Test Stand (RTS) plays a critical role in ensuring the quality of approximately 50,000 Application-Specific Integrated Circuit (ASIC) chips that will be used in DUNE s massive liquid argon detectors. These electronics will be inside the cryostat; therefore, they will need to have a high yield of working chips and low noise. To improve the automation and reliability of the RTS, this project focused on designing and implementing a Python-based finite state machine (FSM) to manage chip handling workflows. The FSM was developed as a modular software framework to coordinate robotic arm movements, manage chip tray positions, and monitor system states during testing. Key features include robust error handling routines, a pause/resume system for safe mid-cycle interruptions, and a simulation mode for iterative testing without hardware dependencies. The system was designed to prepare for seamless integration with RTS hardware components such as the robotic arm and vision system. This integration will streamline collaboration and enable efficient deployment of updates across the six total institutions performing testing. The outcomes of this internship contribute to Fermilab s mission to advance high-energy physics and support the DOE s national goals by directly improving the testing of equipment to be used in DUNE. The project also provided valuable experience in software design and contributing to the success of DUNE.

Kang, Caleb [William Rainey Harper Coll.]↗

DOE OSTI2025

GlideinBenchmark: collecting resource information to optimize provisioning

Choosing the right resource can speed up job completion, better utilize the available hardware, and visibly reduce costs, especially when renting computers in the cloud. This was demonstrated in earlier studies on HEPCloud. However, the benchmarking of the resources proved to be a laborious and time-consuming process. This paper presents GlideinBenchmark, a new Web application leveraging the pilot infrastructure of GlideinWMS to benchmark resources, and it shows how to use the data collected and published by GlideinBenchmark to automate the optimal selection of resources. An experiment can select the benchmark or the set of benchmarks that most closely evaluate the performance of its workflows. GlideinBenchmark, with the help of the GlideinWMS Factory, controls the benchmark execution. Finally, a scheduler like HEPCloud's Decision Engine can use the results to optimize resource provisioning.

Mambelli, Marco [Fermilab] (ORCID:0000000294892681↗

DOE OSTI2025

Automating Testing of DUNE Electronics via a Finite State Machine

The Deep Underground Neutrino Experiment (DUNE) is a flagship international collaboration designed to study neutrinos—tiny, nearly massless particles that may hold answers to fundamental questions about the Universe. Fermilab’s Robotic Test Stand (RTS) plays a critical role in ensuring the quality of approximately 50,000 Application-Specific Integrated Circuit (ASIC) chips that will be used in DUNE’s massive liquid argon detectors. These electronics will be inside the cryostat; therefore, they will need to have a high yield of working chips and low noise. To improve the automation and reliability of the RTS, this project focused on designing and implementing a Python-based finite state machine (FSM) to manage chip handling workflows. The FSM was developed as a modular software framework to coordinate robotic arm movements, manage chip tray positions, and monitor system states during testing. Key features include robust error handling routines, a pause/resume system for safe mid-cycle interruptions, and a simulation mode for iterative testing without hardware dependencies. The system was designed to prepare for seamless integration with RTS hardware components such as the robotic arm and vision system. This integration will streamline collaboration and enable efficient deployment of updates across the six institutions performing testing. The outcomes of this internship contribute to Fermilab’s mission to advance high-energy physics and support the DOE’s national goals by directly improving the testing of equipment to be used in DUNE. The project also provided valuable experience in software design and contributing to the success of DUNE.

Kang, Caleb [Fermilab]↗

DOE OSTI2025

Extraction and Analysis of Time Series Data from Building Automation Systems Using Large Language Models

Semantic schemas like Haystack 4, Brick and ASHRAE standard 223 enable the structured, standardized, and machine-readable representation of building data, facilitating interoperability, data integration, and advanced analytics. However, extracting information from these models requires specialized expertise in SPARQL and other programming languages, skills that are not commonly found among building professionals. Recent advancements in Large Language Models (LLMs), such as ChatGPT, enable the construction of queries using natural language, making it easier for individuals to interact with these systems in a manner that resembles everyday speech. However, these methods have not yet been tested on building semantic ontologies. This paper introduces a novel workflow and tool for enabling users to ask questions about a specific building's data, using natural language and receive answers automatically generated by GPT-4o. Our approach integrates semantic ontologies with advanced LLM capabilities to automate three critical steps: (1) generating SPARQL queries to retrieve time series references from ontological models, (2) extracting the corresponding time series data from the Building Automation System, and (3) performing computations and visualizations tailored to the user's query. The proposed method simplifies access to BAS data, allowing both domain experts and non-specialists to conduct sophisticated analyses without needing extensive technical knowledge of semantic web technologies. By demonstrating this pipeline, we facilitate more accessible and scalable data-driven decision-making in building operations and management.

Mulayim, Ozan Baris↗

DOE OSTI2025

Extraction and Analysis of Time Series Data from Building Automation Systems Using Large Language Models

Mulayim, Ozan Baris↗

DOE OSTI2025

Automating Anomaly Detection for Target systems at Spallation Neutron Source

The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory, produces the world’s most intense pulse neutrons beams. An accelerated proton beam is directed into a mercury target to generate neutrons via spallation. The target system accounted for over 40% of the overall downtime of the facility in 2022. Thus, early detection in anomalies in the target systems can enable taking corrective actions to avoid failures and reduce downtime. Fault prognostics and anomaly detection in accelerators, both at SNS and outside, has largely focused on the beam side. This paper presents one the first studies exploring leveraging machine learning to automate the detection of anomalies in the target system. The target system consists of over 30 different interconnected subsystems, and the present work focuses on the mercury process system as a use case. Analyzing data from 28 process variables from 2022 and 2023, tree-based and reconstruction-based algorithms are employed to detect anomalies in archived data. The algorithms detected previously unreported anomalies, several of which were deemed alert worthy by human experts, particularly those found by reconstruction-based algorithms. Using data from each production run in the accelerator increased the generalizability of the models in time. Efforts are now underway to implement a workflow for incorporating human feedback to update the models and evaluating performance on unseen data. The models will eventually be integrated into the existing System Tracking and Reliability system with a web interface for automated anomaly detection and reporting along with a pathway for incorporating human feedback for model updates.

Raj, Anant [ORNL] (ORCID:0000000306711244)↗

DOE OSTI2024

Automated Gold Nanorod Spectral Morphology Analysis Pipeline

The development of a colloidal synthesis procedure to produce nanomaterials with high shape and size purity is often a time-consuming, iterative process. This is often due to quantitative uncertainties in the required reaction conditions and the time, resources, and expertise intensive characterization methods required for quantitative determination of nanomaterial size and shape. Absorption spectroscopy is often the easiest method for colloidal nanomaterial characterization. However, due to the lack of a reliable method to extract nanoparticle shapes from absorption spectroscopy, it is generally treated as a more qualitative measure for metal nanoparticles. This work demonstrates a gold nanorod (AuNR) spectral morphology analysis tool, called AuNR-SMA, which is a fast and accurate method to extract quantitative structural information from colloidal AuNR absorption spectra. To demonstrate the practical utility of this model, we apply it to three distinct applications. First, we demonstrate this model's utility as an automated analysis tool in a high-throughput AuNR synthesis procedure by generating quantitative size information from optical spectra. Second, we use the predictions generated by this model to train a machine learning model to predict the resulting AuNR size distributions under specified reaction conditions. Third, we apply this model to spectra extracted from the literature where no size distributions are reported and impute unreported quantitative information on AuNR synthesis. This approach can potentially be extended to any other nanocrystal system where absorption spectra are size dependent, and accurate numerical simulation of absorption spectra is possible. In addition, this pipeline could be integrated into automated synthesis apparatuses to provide interpretable data from simple measurements, help explore the synthesis science of nanoparticles in a rational manner, or facilitate closed-loop workflows.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Understanding Event Trajectories Across Massive Temporal Datasets with Word Embeddings and Visualization

In collaboration with researchers from Virginia Tech, Savannah River National Laboratory has continued development of a natural language processing pipeline to identify and extract events of interest from massive open data sources in the domain of worldwide state-sponsored civil nuclear energy. The foundation of the pipeline is built on compass aligned temporal word embedding models, whereby contextual shifts are automatically identified by comparing keyword embedding vectors across successive time windows. Within the approach, a contextual shift indicates the occurrence of a potential event of interest. However, in such a broad topical domain that captures events at a global scale, across various life cycle stages, and across numerous different technology types, a user that is monitoring events may have broad interests in capturing many different event types with varying degrees of signal. As such, the quantity of information that may be returned from an automated event extraction pipeline can be substantial, requiring manual effort to sift through the information to identify any relevant bits of information. Therefore, a more streamlined workflow that aids in directing a user toward specific information at different points in time is necessary. The workflow presented here has been developed with this concept in mind, built on top of the initial prototype event extraction pipeline, whereby a user can analyze temporal text-based data sources at multiple different contextual levels to isolate key points in time and key subdomains captured within a data corpus. Using multiple corpuses that consist of approximately 7 million Tweets and 7 million news articles, the team has extended compass aligned temporal word embedding models to establish an interconnected and hierarchical structure that relates known key words of interest to documents, local topics (i.e., within a time window), and global topics across the corpuses. All of this information is packaged into a visual analytics system that is linked to the information extraction pipeline and enables a user to identify contextual information that describes the evolution of a high dimensional embedding space across time to isolate changes of interest and explore associated events. This report demonstrates the use of these analytics and a means to fuse information across multiple datasets.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

S AP F LOWER : an automated tool for sap flow data preprocessing, gap-filling, and analysis using deep learning

Sap flow, a critical process in plant water use and ecosystem water cycles, is often measured using thermal dissipation probes (TDP) due to their ease of installation and continuous data collection. However, sap flow data frequently include noise, outliers, and gaps, creating challenges for analysis and requiring substantial manual processing. We developed S AP F LOWER , a tool that automates data preprocessing, model training, gap-filling, sapwood area scaling and modeling, and water use analysis. It integrates autocleaning, machine learning and deep learning models (e.g. random forest, Gaussian process regression, long short-term memory (LSTM), bidirectional LSTM (BiLSTM)), and efficient workflows to process sap flow data. S AP F LOWER can remove over 90% of noisy data while preserving legitimate variations and achieve high accuracy in gap-filling based on user-determined parameters. Random forest, LSTM, and BiLSTM models reduced root mean square error to 10% or less for long-term gaps. Model training and prediction can be performed efficiently within seconds. S AP F LOWER significantly enhances the efficiency and accessibility of TDP data analysis by automating complex tasks, enabling researchers without programming expertise to employ advanced techniques. Future improvements will focus on species-specific corrections for TDP and support for additional measurement methods. S AP F LOWER is openly available on GitHub (https://github.com/JiaxinWang123/SapFlower) and Zenodo (doi: 10.5281/zenodo.13665919).

ecosystem water balance↗