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At least 739 records · Page 41

Identification Uncertainty in Inverse Material Model Parameter Determination: A Sensitivity‐Based Decision Process for Load Path Selection

This research proposes a sensitivity-based framework for selecting the optimal prescribed loading path for a biaxial cruciform specimen. Optimality here is determined by the direction and magnitude of the prescribed displacement that minimizes the influence of random noise on the material model parameter identification. Using simulated experimental data based on finite element simulation, in this work, we identify the material model parameters of a Ludwik hardening model and plane stress implementation of the Hill-48 yield criterion using finite element model updating (FEMU). Our analysis reveals that the identification (or estimator) uncertainty of model parameters depends on the displacement boundary conditions (i.e., loading sequence) and the ground-truth value of the individual parameters. Optimal experimental design (OED) criteria based on the Fisher information matrix were investigated to mitigate indecision in the choice of optimal load path when the identification uncertainty of different material model parameters optimized at different load paths. The determinant of the Fisher information matrix was chosen here as the more useful metric due to its ability to capture uncertainty of the most influential material model parameters. The proposed framework demonstrates potential for real-time automated load step selection using scalar criteria derived prior to mechanical loading. The framework can be generalized to other geometries, boundary conditions and material models, allowing this procedure to be utilized for different experimental configurations and materials.

Fayad, Samuel S. [University of Illinois at Urbana↗

Semi-supervised permutation invariant particle-level anomaly detection

The development of analysis methods to distinguish potential beyond the Standard Model phenomena in a model-agnostic way can significantly enhance the discovery reach in collider experiments. However, the typical machine learning (ML) algorithms employed for this task require fixed length and ordered inputs that break the natural permutation invariance in collision events. To address this, a semi-supervised anomaly detection tool is presented that takes a variable number of particle-level inputs and leverages a signal model to encode this information into a permutation invariant, event-level representation via supervised training with a Particle Flow Network (PFN). Data events are then encoded into this representation and given as input to an autoencoder for unsupervised ANomaly deTEction on particLe flOw latent sPacE (ANTELOPE), classifying anomalous events based on a low-level and permutation invariant input modeling. Performance of the ANTELOPE architecture is evaluated on simulated samples of hadronic processes in a high energy collider experiment, showing good capability to distinguish disparate models of new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Computational catalyst discovery: Active classification through myopic multiscale sampling

We report the recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is in tension with the explorative nature of early-stage discovery projects. In other words, why invest so much time finding a “best” catalyst when it is likely to fail for some other, unforeseen problem? We address this issue by relaxing the catalyst discovery goal into a classification problem: “What is the set of catalysts that is worth testing experimentally?” Here, we present a catalyst discovery method called myopic multiscale sampling, which combines multiscale modeling with automated selection of DFT calculations. It is an active classification strategy that seeks to classify catalysts as “worth investigating” or “not worth investigating” experimentally. Our results show an ~7–16 times speedup in catalyst classification relative to random sampling. These results were based on offline simulations of our algorithm on two different datasets: a larger, synthesized dataset and a smaller, real dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast inference of Boosted Decision Trees in FPGAs for particle physics

We describe the implementation of Boosted Decision Trees in the hls4ml library, which allows the translation of a trained model into FPGA firmware through an automated conversion process. Thanks to its fully on-chip implementation, hls4ml performs inference of Boosted Decision Tree models with extremely low latency. With a typical latency less than 100 ns, this solution is suitable for FPGA-based real-time processing, such as in the Level-1 Trigger system of a collider experiment. These developments open up prospects for physicists to deploy BDTs in FPGAs for identifying the origin of jets, better reconstructing the energies of muons, and enabling better selection of rare signal processes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Nature of innovations affecting photovoltaic system costs

Innovations improve technology costs through various kinds of engineering advancements, including changes to materials choices and device or process designs. Understanding how these innovations relate to cost change can reveal aspects of the process of technology evolution, yet developing such understanding is often not possible with a strictly quantitative approach due to data limitations. In this paper we develop a hybrid quantitative-qualitative framework for relating specific innovations to cost change by using the variables in a quantitative technology cost change model as an organizing principle. We demonstrate this framework by applying it to the cost decline in photovoltaic (PV) systems over the last five decades. This framework generates new understanding of a set of innovations that contributed to PV modules’ sustained cost decline and the more modest trends observed in balance-of-system (BOS) costs. The results show the great diversity of innovations that affected PV costs, drawing on wide-ranging fields of expertise within scientific research and practice. We find that there are differences in the characteristics of innovations that reduced the cost of PV modules compared to innovations influencing BOS costs. Numerous module innovations reduced costs by advancing manufacturing tools and processes that improved material quality. Many BOS innovations reduced costs through a combination of component design changes, integration, automation, digitalization, and standardization. Overall, most innovations in our sample affected PV hardware. However, some also target ‘soft technologies’ such as task durations through innovations like fast-track permitting, which require improved collaboration and process streamlining. This framework also provides insight into the nature of knowledge spillovers between technologies. Both module and BOS hardware innovations show the benefits of PV’s position within an ‘ecosystem’ of continuously advancing technologies in many industries, in particular semiconductors and electronics, and also point to the importance of public institutions for accelerating testing, permitting, and training.

14 SOLAR ENERGY↗

Panel-Segmentation: A Python Package for Automated Solar Array Metadata Extraction Using Satellite Imagery

The NREL Python Panel-Segmentation package is a toolkit that automates the process of extracting accurate and valuable metadata related to solar array installations, using publicly available Google Maps satellite imagery. Previously published work includes automated azimuth estimation for individual solar installations in satellite images. Our continued research focuses on automated detection and classification of solar installation mounting configuration (tracking or fixed-tilt; rooftop, ground, or carport). Specifically, a Faster-RCNN Resnet-50 feature pyramid network (FPN) model was trained and validated on 862 manually labeled satellite images. This model was used to perform object detection on satellite imagery, locating and classifying individual solar installations' mounting configuration and type. Model results showed a mean average precision score (mAP) of 77.79%, with the model strongest at detecting fixed-tilt ground mount and fixed-tilt carport installations. The object detection model and its outputs have been incorporated into the Panel-Segmentation package's automated metadata extraction pipeline, which returns the mounting configuration and azimuth for individual solar arrays in satellite imagery. The complete image data set with labels has been released on the U.S. Department of Energy (DOE) DuraMAT DataHub, to encourage further research in this area.

deep learning↗

Data Architecture and Analytics Requirements for Artificial Intelligence and Machine Learning Applications to Achieve Condition-Based Maintenance

This report identified some of the important requirements that needs to be taken into consideration as part of the data evolution for the CBM application of a CWS in a NPP. In the data evolution process, the information is converted into insight leading into actions using advancements in AI/ML technologies. A notion of RESET AI: design, development, deployment, and operation principals are introduced to lifecycle of AI technologies. Towards the end of the report, we discussed how this CBM can be realized in a SDE. As path forward, this report lays the foundation for developing a more detailed industry guidance supporting data evolution for other plant applications like operations and plant support. These would be developed as part of ongoing research in the fiscal year 2023.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Residual Stress Measurements in Extreme Environments for Hazardous, Layered Specimens

In nuclear fuel plates of low-enriched U-10Mo (LEU) clad with aluminum by hot isostatic pressing (HIP), post-irradiation stresses arising during reactor shutdown are a major concern for safe reactor operations. Measurement of those residual stresses has not previously been possible because the high radioactivity of the plates requires handling only by remote manipulation in a hot cell. The incremental slitting method for measuring through-thickness stress profiles was modified, and a system for automated, remote operation was built and tested. Experimental modifications consisted of replacing electric-discharge machining (EDM) with a small end mill and strain-gauge measurements with cantilever displacement measurements. The inverse method used to calculate stresses was the pulse-regularization method modified to allow discontinuities across material interfaces. The new system was validated by comparing with conventional slitting on a depleted U-10Mo (DU) fuel plate. The new system was applied to two measurements each on six as-fabricated (pre-irradiation) LEU miniature fuel plates. Variations between the measurements at two locations in the same plate were strongly correlated with measured geometrical heterogeneity in the plate—a tilt in the fuel foil. Compressive stresses in the U-10Mo were shown to increase from 20 to 250 MPa as the ratio of aluminum thickness to U-10Mo thickness increased causing increased constraint during cooling. Faster cooling rates during processing also increased stress magnitudes. The measurements trends agreed with data in the literature from similar plates made with DU, which further validates the method. Because other methods are impractical in a hot cell, the modified slitting method is now poised for the first measurements of post-irradiation stresses.

36 MATERIALS SCIENCE↗

Data Federation Challenges in Remote Near-Real-Time Fusion Experiment Data Processing

Fusion energy experiments and simulations provide critical information needed to plan future fusion reactors. As next-generation devices like ITER move toward long-pulse experiments, analyses, including AI and ML, should be performed in a wide range of time and computing constraints, from near-real-time constraints, between-shot analysis, and to campaign-wide long-term analysis. However, the data volume, velocity, and variety make it extremely challenging for analyses using only local computational resources. Researchers need the ability to compose and execute workflows spanning edge resources to large-scale high-performance computing facilities.We present Delta, a system to address data analysis challenges, including AI/ML, in fusion science, by leveraging the ADIOS I/O library and middleware, to support executing science workflows over the wide area network for near-real-time streaming. We discuss the data federation challenges in performing remote workflows, focusing on on-going research work in (1) managing, reducing, and streaming data to minimize I/O and data movement overheads, (2) decompressing and reorganizing data for analysis, and (3) executing workflows for automated data analysis. We introduce examples for deep-learning based data analysis for the fusion domain and demonstrate how we use Delta to construct end-to-end workflows for a fusion device in Korea, connecting a remote DOE facility in the USA. The capability demonstrated by this project is the basis for improving the state of the art for near-real-time data federation amongst remote facilities.

Choi, Jong Youl↗

Towards a self-driving trigger at the LHC: adaptive response in real time

Real-time data filtering and selection—or trigger—systems at high-throughput scientific facilities such as the experiments at the Large Hadron Collider must process extremely high-rate data streams under stringent bandwidth, latency, and storage constraints. Yet these systems are typically designed as static, hand-tuned menus of selection criteria grounded in prior knowledge and simulation. In this work, we further explore the concept of a self-driving trigger, an autonomous data-filtering framework that reallocates resources and adjusts thresholds dynamically in real-time to optimize signal efficiency, rate stability, and computational cost as instrumentation and environmental conditions evolve. We introduce a benchmark ecosystem to emulate realistic collider scenarios and demonstrate real-time optimization of a menu including canonical energy sum triggers as well as modern anomaly-detection algorithms that target non-standard event topologies using machine learning. Using simulated data streams and publicly available collision data from the Compact Muon Solenoid experiment, we demonstrate the capability to dynamically and automatically optimize trigger performance under specific cost objectives without manual retuning. Our adaptive strategy shifts trigger design from static menus with heuristic tuning to intelligent, automated, data-driven control, unlocking greater flexibility and discovery potential in future high-energy physics analyses.

Emami, Shaghayegh [Michigan U.] (ORCID:00090007589↗

Understanding and modeling current and future coastal wetland methane dynamics (Final Report)

The coastal terrestrial-aquatic interface (TAI) is a highly dynamic component of the Earth system that plays a critical role in biogeochemical cycling. Due to its dynamic nature, the processes that regulate decomposition and methane (CH 4 ) emissions are of greater significance at the TAI than in upland systems. Despite this, we have limited mechanistic understanding of how climate stressors interact to regulate the electron acceptors and donors that determine decomposition pathways within TAIs, including the generation of hot spots and hot moments. Accurately modeling these processes is critical for incorporating the coastal TAI into Earth systems models, such as DOE’s E3SM. With previous DOE support, we adapted an aerobic terrestrial representation of decomposition using PFLOTRAN, a reactive flow and transport model, and added anerobic decomposition pathways, salinity, and oxygen (O 2 ) that fluctuates independently of water table level. However, because this model (PFLOTRAN TAI ) is based on decomposition rates and organic matter carbon to nitrogen ratios from terrestrial systems, its performance in TAI systems is currently limited by the lack of empirical data to properly parameterize variables. In addition, while PFLOTRAN TAI can simulate movement of O 2 into sediments, it is not currently capable of tracking the movement of CH 4 gas through plant tissues due to both current model structure and lack of available data. Our overall objective of the project was the increase our mechanistic understanding of CH 4 dynamics in response to environmental change, such that we can improve the representation of these dynamics in PFLOTRAN. We installed automated flux chambers in a new field-scale active soil warming experiment and set up marsh organs (mesocosms) to test effects of warming, flooding, and salinity. This resulted in a new dataset consisting of chamber-level CH 4 flux measurements across multiple sites, ecological conditions, and timeframes, as well as corresponding measurements on porewater chemistry, soil carbon quality, plant biomass, and redox reaction rates. Using these data, we improved PFLOTRAN TAI to more accurately model CH 4 dynamics and successfully tested our hypotheses. This grant contributed to the professional development of 3 postdocs, 4 undergraduate interns, 4 teacher interns, 17 technicians, and 15 participatory scientists. The automated chamber technology designed for this grant has also been shared with multiple new projects.

54 ENVIRONMENTAL SCIENCES↗

Integration of the Kromek D3S Detector and Spot Robot For Secondary Inspections

Inspecting vehicles and containers for the presence of nuclear material is a challenging task for border control and security. When performed manually by inspectors, this task also has an associated risk of exposing the inspectors to unknown radiation. With the advent of agile, easy-to-program, quadruped robots like the Boston Dynamics Spot, automation of secondary inspection can improve the efficiency of the inspection process and alleviates the radiation risks to inspectors. In this project, Brookhaven National Laboratory and the University of Massachussetts at Lowell explored how to automate a simple secondary inspection mission. The Spot robot comes with its own software development kit (SDK) that allows clients/users to write custom code in the Python programming language to control the robot. Spot also has a payload computer called Spot-CORE, which runs the Ubuntu Linux operating system and allows users to integrate external sensors, such as a radiation detector, with Spot. In this study, the Kromek D3S detector has been integrated with Spot via the Spot-CORE, allowing Spot to capture gamma spectra and neutron counts for a specified acquisition period. Two custom routines, search and confirmation, have been developed and executed in this specified order. The search routine directs Spot to go around the nearest obstacle, e.g., vehicle and container, in a preset distance and step to collect gamma and neutron gross counts with the D3S detector. The radiation data and the robot location corresponding to each step are stored and fed to the confirmation routine at the end of the search. The confirmation routine then navigates Spot to the locations of the highest gamma or neutron counts to perform a long, e.g., one minute, measurement, and gives the operators the signature gamma spectra and neutron counts at the hotspots. This paper presents a detailed description of this automated system along with results of the preliminary tests in identifying the location and signature of a 137Cs radiation source in a vehicle.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Image Processing Pipeline for Fluoroelastomer Crystallite Detection in Atomic Force Microscopy Images

Phase transformations in materials systems can be tracked using atomic force microscopy (AFM), enabling the examination of surface properties and macroscale morphologies. In situ measurements investigating phase transformations generate large datasets of time-lapse image sequences. The interpretation of the resulting image sequences, guided by domain-knowledge, requires manual image processing using handcrafted masks. Here this approach is time-consuming and restricts the number of images that can be processed. Her in this study, we developed an automated image processing pipeline which integrates image detection and segmentation methods. We examine five time-series AFM videos of various fluoroelastomer phase transformations. The number of image sequences per video ranges from a hundred to a thousand image sequences. The resulting image processing pipeline aims to automatically classify and analyze images to enable batch processing. Using this pipeline, the growth of each individual fluoroelastomer crystallite can be tracked through time. We incorporated statistical analysis into the pipeline to investigate trends in phase transformations between different fluoroelastomer batches. Understanding these phase transformations is crucial, as it can provide valuable insights into manufacturing processes, improve product quality, and possibly lead to the development of more advanced fluoroelastomer formulations.

36 MATERIALS SCIENCE↗

Real-time biomass feedstock particle quality detection using image analysis and machine vision

Abstract A common and costly challenge in the nascent biorefinery industry is the consistent handling and conveyance of biomass feedstock materials, which can vary widely in their chemical, physical, and mechanical properties. Solutions to cope with varying feedstock qualities will be required, including advanced process controls to adjust equipment and reject feedstocks that do not meet a quality standard. In this work, we present and evaluate methods to autonomously assess corn stover feedstock quality in real time and provide data to process controls with low-cost camera hardware. We explore the use of neural networks to classify feedstocks based on actual processing behavior and pixel matrix feature parameterization to further assess particle attributes that may explain the variable processing behavior. We used the pretrained ResNet neural network coupled with a gated recurrent unit (GRU) time-series classifier trained on our image data, resulting in binary classification of feedstock anomalies with favorable performance. The textural aspects of the image data were statistically analyzed to determine if the textural features were predictive of operational disruptions. The significant textural features were angular second moment, prominence, mean height of surface profile, mean resultant vector, shade, skewness, variation of the polar facet orientation, and direction of azimuthal facets. Expansion of these models is recommended across a wider variety of labeled feedstock images of different qualities and species to develop a more robust tool that may be deployed using low-cost cameras within biorefineries.

09 BIOMASS FUELS↗

Integrating continuous atmospheric boundary layer and tower-based flux measurements to advance understanding of land-atmosphere interactions

The atmospheric boundary layer mediates the exchange of energy, matter, and momentum between the land surface and the free troposphere, integrating a range of physical, chemical, and biological processes and is defined as the lowest layer of the atmosphere (ranging from a few meters to 3 km). In this review, we investigate how continuous, automated observations of the atmospheric boundary layer can enhance the scientific value of co-located eddy covariance measurements of land-atmosphere fluxes of carbon, water, and energy, as are being made at FLUXNET sites worldwide. We highlight four key opportunities to integrate tower-based flux measurements with continuous, long-term atmospheric boundary layer measurements: (1) to interpret surface flux and atmospheric boundary layer exchange dynamics and feedbacks at flux tower sites, (2) to support flux footprint modelling, the interpretation of surface fluxes in heterogeneous terrain, and quality control of eddy covariance flux measurements, (3) to support regional-scale modeling and upscaling of surface fluxes to continental scales, and (4) to quantify land-atmosphere coupling and validate its representation in Earth system models. Adding a suite of atmospheric boundary layer measurements to eddy covariance flux tower sites, and supporting the sharing of these data to tower networks, would allow the Earth science community to address new emerging research questions, better interpret ongoing flux tower measurements, and would present novel opportunities for collaborations between FLUXNET scientists and atmospheric and remote sensing scientists.

54 ENVIRONMENTAL SCIENCES↗

Chemical classification program synthesis using generative artificial intelligence

Accurately classifying chemical structures is essential for cheminformatics and bioinformatics, including tasks such as identifying bioactive compounds of interest, screening molecules for toxicity to humans, finding non-organic compounds with desirable material properties, or organizing large chemical libraries for drug discovery or environmental monitoring. However, manual classification is labor-intensive and difficult to scale to large chemical databases. Existing automated approaches either rely on manually constructed classification rules, or are deep learning methods that lack explainability. This work presents an approach that uses generative artificial intelligence to automatically write chemical classifier programs for classes in the Chemical Entities of Biological Interest (ChEBI) database. These programs can be used for efficient deterministic run-time classification of SMILES structures, with natural language explanations. The programs themselves constitute an explainable computable ontological model of chemical class nomenclature, which we call the ChEBI Chemical Class Program Ontology (C3PO). We validated our approach against the ChEBI database, and compared our results against deep learning models and a naive SMARTS pattern based classifier. C3PO outperforms the naive classifier, but does not reach the performance of state of the art deep learning methods. However, C3PO has a number of strengths that complement deep learning methods, including explainability and reduced data dependence. C3PO can be used alongside deep learning classifiers to provide an explanation of the classification, where both methods agree. The programs can be used as part of the ontology development process, and iteratively refined by expert human curators.

Artificial Intelligence↗

Modeling Framework for the Assessment of a Sustainable Hydrogen Production and Supply Chain Network in California

The cost-effective and sustainable deployment of hydrogen supply and demand networks, especially in large economic regions like California, can be challenging considering the spatial-temporal availability and variability of the different actors across the network such as production processes, distribution modes, and end-users. In this presentation, we will provide an overview and demonstration of a modeling framework used to assess the environmental, economic, and human health impacts of plausible hydrogen production and supply chain networks in California. Scenarios focus on green hydrogen production pathways using water electrolysis and biomass gasification. End-use applications included in the model are transit, medium and heavy-duty trucking, port authorities, and power and aviation companies that currently consume natural gas, diesel, and aviation fuel for their day-to-day operation. Representative locations for hydrogen production and end-use are based on recent projections of the hydrogen economy in California. All mass and energy flows, as well as estimated emissions, are based on H2A process model designs and projections of technology performance, literature review, and LBNL process, economic and life cycle modeling, and not on company data for the sake of this presentation. Human health impacts are included following methodologies developed for the University of California Irvine HyDeal project. Life cycle phases associated with hydrogen production include feedstock preparation (water and biomass), energy production and consumption (renewable, grid, and combination of renewable and grid electricity), maintenance (chemical utilization in electrolysis and natural gas combustion in gasification), carbon sequestration, hydrogen storage (compression and liquefaction), and distribution (truck and pipeline). We apply the framework utilizing California specific emission factors, financial data, and human health damages and explore the impact of network characteristics on results. Example variations include: the inclusion of policy incentives or not, different representations of the electricity grid and source, electrolysis versus gasification versus combinations of both for production, liquefaction versus compression based on producer capacity cutoffs, transportation truck versus pipeline based on existing infrastructure, and ultimate end use. Comparison of these different scenarios can help inform future projects by demonstrating the trade-offs among environmental, economic, and human health impacts. This model, automated in R, is a starting platform upon which new analysis, modeling capabilities, locations, and emission factors can be rapidly tested and integrated.

Zaki, Mohammed Tamim↗

Leveraging machine learning to enhance aerosol classification using Single-Particle Mass Spectrometry

Advancing automated classification of atmospheric aerosols from Single-Particle Mass Spectrometry (SPMS) data remains challenging due to overlapping ion signatures, compositional diversity, and limited labeled data. This study evaluates supervised and semi-supervised learning frameworks to enhance aerosol identification by jointly leveraging labeled and unlabeled spectra. Four models were compared: a supervised Support Vector Machine (SVM), a self-training SVM, a stacked autoencoder classifier, and a stacked autoencoder trained using a temporal-ensembling Mean Teacher approach. All models achieved high and stable accuracies (90.0 %–91.1 %), surpassing previous results on the same dataset (87 %) and matching the performance of state-of-the-art deep learning methods. Despite small global metric differences (≤ 1 %), semi-supervised variants yielded up to 5 %–10 % improvements for compositionally rare particle types – such as soot (0.77 % of spectra, F1-score: 0.93–0.97) and hazelnut pollen (0.98 % of spectra, F1-score: 0.97–1.00) – equating to roughly ∼ 187 additional correctly classified spectra. These gains are scientifically significant, as such rare particles exert disproportionate influence on radiative absorption and ice nucleation processes; their improved detection reduces modeled uncertainties in aerosol absorption optical depth and mixed-phase cloud ice nucleation rates. The models' residual misclassifications (≈ 9 %) largely arise from true spectral overlap among chemically adjacent species (e.g., Na- vs. K-feldspar, coated vs. uncoated feldspars), reflecting physical compositional continuity rather than algorithmic error. Collectively, these findings demonstrate that leveraging unlabeled data to learn robust spectral representations and refine classification enhances both fidelity and interpretability, bridging data-driven analysis with aerosol–climate process understanding.

54 ENVIRONMENTAL SCIENCES↗