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At least 973 records · Page 54

Providing Geospatial Intelligence through a Scalable Imagery Pipeline

This chapter describes ORNL’s (Oak Ridge National Laboratory’s) contributions to imagery preprocessing for geospatial intelligence research and development (R&D) in four sections. First, we discuss challenges involved in building an effective imagery preprocessing workflow and the world-class high-performance computing (HPC) resources at ORNL available to process petabytes of imagery data. Second, we highlight how we developed imagery preprocessing tools over three decades while paving the way for our current cutting-edge machine learning and computer vision algorithms that are impacting humanitarian and disaster response efforts. Third, we discuss how PIPE modules work together to turn raw images into analysis-ready datasets. Fourth, we look toward the future and discuss planned advancements to PIPE and computing trends that will affect geospatial intelligence R&D.

Reith, Andrew↗

Characterizing Machine Learning I/O Workloads on Leadership Scale HPC Systems

High performance computing (HPC) is no longer solely limited to traditional workloads such as simulation and modeling. With the increase in the popularity of machine learning (ML) and deep learning (DL) technologies, we are observing that an increasing number of HPC users are incorporating ML methods into their workflow and scientific discovery processes, across a wide spectrum of science domains such as biology, earth science, and physics. This gives rise to a diverse set of I/O patterns than the traditional checkpoint/restart-based HPC I/O behavior. The details of the I/O characteristics of such ML I/O workloads have not been studied extensively for large-scale leadership HPC systems. This paper aims to fill that gap by providing an in-depth analysis to gain an understanding of the I/O behavior of ML I/O workloads using darshan - an I/O characterization tool designed for lightweight tracing and profiling. We study the darshan logs of more than 23, 000 HPC ML I/O jobs over a time period of one year running on Summit - the second-fastest supercomputer in the world. This paper provides a systematic I/O characterization of ML I/O jobs running on a leadership scale supercomputer to understand how the I/O behavior differs across science domains and the scale of workloads, and analyze the usage of parallel file system and burst buffer by ML I/O workloads.

Paul, Arnab↗

Feature Extraction: Improving Remote Sensor Classification of Non-Proliferation

This research focuses on developing algorithms for nuclear non-proliferation detection using remote sensor modeling. To improve the performance of classification models, we implemented a data pipeline with feature extraction. This pipeline takes raw data and transforms it into smaller data points called features that still describe the model. Improving this classification works towards the departments of energy’s missions of ensuring American’s security and prosperity by creating technology that addresses nuclear challenges. To conduct this analysis, we used the Python programming language and some key packages, including tsfresh and TSFEL. Originally tsfresh was selected because it has the most statistical features out of all the packages. Later TSFEL was incorporated due to the additional features it can extract from data, such as temporal and spectral. However, feature extraction becomes challenging in the presence of missing values. In this case, two additional Python packages were added to our workflow, NumPy and pandas, allowing for the feature extraction process to handle unknown values. Our data pipeline was tested on data collected from a simulation that describes the process state of a physical example. The results show the pipeline’s capability to consume and extract a total 17 features from tabular data. Future work includes producing classifications using decision tree-based models such as XGBoost and improving data collection by analyzing feature importance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Autonomous Flow Electrochemistry for Accelerated Catalyst Discovery

Our objective is to develop an Autonomous Chemical Experimentation (ACE) platform that accelerates discovery of new catalytic transformations and other energy-relevant chemical reactions and processes. We intentionally designed ACE to be highly modular, both with respect to its rapid deployment to different chemistries and experimental workflows as well as incorporation of a wide range of different AI algorithms. In addition to the development of the core software architecture, initial efforts were made to incorporate Large Language Models to provide human-interpretable reasoning of the optimizer’s actions, and to develop a user-friendly graphical interface for experimental researchers. ACE was demonstrated using a flow electrocatalysis platform containing an inline FTIR spectrometer for real-time analysis and quantification of the reaction outcome. Human-in-the-loop experiments were performed in which a human researcher conducted an experiment using electrode potentials suggested by ACE, then fed the spectral data back to ACE for decision making. After confirming the successful function of the optimizer, efforts were next directed to automation of the hardware and performed full autonomy tests using three reactions: catalytic oxidation of formate, catalytic oxidation of cyclohexanol, and oxidation of hydroquinone. These studies confirm that ACE can close the loop between reaction execution, analysis, and optimization. They also reveal that more improved product detection methods will be essential for ACE to make well-informed decisions for reactions with low conversions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Carbon Utilization and Storage Partnership of the Western United States

This technical report documents research conducted under DOE Award No. DE-FE0031837 focused on evaluating the feasibility of carbon capture, utilization, and storage (CCUS) systems in the central and western United States. The project integrated geologic characterization, reservoir simulation, infrastructure modeling, and economic analysis to assess CO₂ storage potential near industrial sources and develop strategies for transport and sequestration. The work included subsurface modeling, risk assessment, monitoring and verification (MRV) planning, and evaluation of regulatory pathways such as EPA Underground Injection Control (UIC) Class VI permitting and IRS 45Q tax credit eligibility. Results demonstrate the viability of multiple storage approaches, including saline formations, enhanced coalbed methane recovery, and basalt mineralization, supported by data-driven workflows and regional analyses. The project also produced permitting templates, technology transfer activities, and stakeholder engagement efforts to support deployment readiness. These findings contribute to the development of scalable, economically viable CCUS systems and provide a repeatable framework for future carbon management projects.

20 FOSSIL-FUELED POWER PLANTS↗

Towards Next-Generation Urban Decision Support Systems through AI-Powered Construction of Scientific Ontology Using Large Language Models—A Case in Optimizing Intermodal Freight Transportation

The incorporation of Artificial Intelligence (AI) models into various optimization systems is on the rise. However, addressing complex urban and environmental management challenges often demands deep expertise in domain science and informatics. This expertise is essential for deriving data and simulation-driven insights that support informed decision-making. In this context, we investigate the potential of leveraging the pre-trained Large Language Models (LLMs) to create knowledge representations for supporting operations research. By adopting ChatGPT-4 API as the reasoning core, we outline an applied workflow that encompasses natural language processing, Methontology-based prompt tuning, and Generative Pre-trained Transformer (GPT), to automate the construction of scenario-based ontologies using existing research articles and technical manuals of urban datasets and simulations. From these ontologies, knowledge graphs can be derived using widely adopted formats and protocols, guiding various tasks towards data-informed decision support. The performance of our methodology is evaluated through a comparative analysis that contrasts our AI-generated ontology with the widely recognized pizza ontology, commonly used in tutorials for popular ontology software. We conclude with a real-world case study on optimizing the complex system of multi-modal freight transportation. Our approach advances urban decision support systems by enhancing data and metadata modeling, improving data integration and simulation coupling, and guiding the development of decision support strategies and essential software components.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Multiscale Modeling of Reconstructed Tricalcium Silicate using NASA Multiscale Analysis Tool

To study microstructure characteristics of cementitious materials hydrated in space; previously, cement binder formations were processed under microgravity conditions and was further compared against ground-based experiments. For accurate estimation of process-structure-property linkage, particularly on samples hydrated in the microgravity environment, it is desired to have a high-fidelity volumetric representation of the microstructure. However, owing to small sample size and high porosity of the space-returned samples, conventional experimental characterization techniques are not viable. Hence, a deep learning-based reconstruction algorithm was employed to obtain high fidelity 3D volumes from sparse high resolution 2D Scanning Electron Microscopy (SEM) images, as inputs to micromechanics-based modeling. This machine learning-based reconstruction methodology validated against low-order statistical descriptors, captured the microstructural topology of both sample types (ground, 1g and microgravity, μg). Due to the lack of gravity, hydration products of the samples processed in space differed from those processed-on ground. Such AI-generated virtual samples were analyzed in a multiscale recursive micromechanics approach using the NASA Multiscale Analysis Tool (NASMAT). Here, we present a methodology to rapidly integrate and evaluate these AI-generated volumes in NASMAT. The synthesized microstructural volumes are directly employed as Representative Volume Elements (RVEs) to preserve the fidelity (1 pixel = 0.54 m). Invariably, analysis of such largescale problems (5123 voxels) requires huge amount of computational resources. By taking advantage of the NASMAT architecture, we also focused on systematic multiscale integration of these AI-reconstructed virtual volumes to reduce the computational demands. In this work, this methodology is demonstrated on the ground-based, 1g samples. The estimated stiffness value of 15.90 GPa is comparable to experimentally obtained modulus of hydrated tricalcium silicate sample. The workflow presented here paves the way for utilizing the NASMAT tool to perform multiscale analyses of other multi-phase material systems using either 3D virtual datasets synthesized using AI or obtained via micro-CT.

Machine Learning↗

Technoeconomic Design Optimization for Fast Reactors. Part I: Workflow Development and Case Study for Small LFR District Energy Application

The nuclear industry is developing small reactor designs that can target a variety of deployment locations and energy products. Smaller nuclear designs have traditionally struggled to handle the steep trade-offs between size and cost that have historically incentivized large reactors. This motivates computational optimization of small reactors to minimize costs and quantify the trade-off between size and cost. In this paper, the cost/size trade-off for a small fast reactor is derived using a multi-objective genetic algorithm optimization, with steady-state, transient, and cost analysis of the fast reactor being performed. Specifically, the method is demonstrated on a small 10- to 120-MW(thermal) U-Pu-Zr–fueled lead-cooled fast reactor with a 10-year core life for district energy applications, which can have a thermal load compatible with this range. The results reinforced that fast reactor cores at the lower end of this power range suffer cost penalties due to critical mass considerations. It was found that high power density cores with strong reactivity swings and many control rods were favored over designing to minimize reactivity swing. Furthermore, this contrasts with some traditional configurations designed using engineering judgment and demonstrates that optimizers can find nontraditional but realistic solutions, along with demonstrating the value of incorporating cost functions into whole-reactor design optimization.

Fast reactor↗

Combining ToF‐SIMS and Multivariate Analysis to Resolve Active Sites on Ni‐Based HER Catalysts

Unambiguous identification of active sites in heterogeneous catalysis remains a major challenge, particularly for materials with ultrathin, chemically mixed surface layers. Here, we demonstrate a generalizable approach that combines time-of-flight secondary ion mass spectrometry (ToF-SIMS) with multivariate statistical analysis (principal component analysis [PCA] and multivariate curve resolution [MCR]) to resolve catalytically relevant motifs at the nanoscale. Using Ni electrodes as a model system, PCA distinguished hydroxide-enriched domains from oxide- and metal-rich regions, while MCR decomposed depth profiles and 3D images into hydroxide, oxide, and metallic layers with nanometer resolution. A unique secondary-ion fragment, NiO 3 H 3 − (m/z 108.94), emerged as a marker of hydroxide-rich environments and correlated with hydrogen evolution reaction (HER) activity across a series of Ni electrodes. Complementary density functional theory (DFT) calculations revealed that Ni(OH) 2 clusters adjacent to metallic Ni offer the most favorable water dissociation energetics, establishing the structural origin of the marker. While illustrated here for Ni-based HER, this workflow provides a broadly applicable framework to isolate and rank near-surface patterns that govern catalytic activity, thereby extending ToF-SIMS from a qualitative probe to a predictive tool for active site identification.

HER active sites↗

A phenology- and trend-based approach for accurate mapping of sea-level driven coastal forest retreat

The rapid replacement of upland forest by encroaching marshland is a striking manifestation of global sea-level rise (SLR). Timely and high-resolution information on the location and extent of transition forest (the ecotone between upland forest and marsh where tree mortality due to seawater intrusion begins) is fundamental to understanding the processes and patterns of SLR-driven landscape reorganization. Despite its significance, accurate characterization of salt-impacted transition forest remains challenging due to the complexity of coastal environments, scarcity of ground-truth data, and the lack of effective mapping algorithms. Here we use the full archive of Landsat images between 1984 and 2021 to investigate the spectral, temporal, and phenological characteristics of transition forest, and develop a robust framework for monitoring coastal vegetation shifts in the mid-Atlantic U.S., a global SLR hotspot. Here, we found that transition forest exhibits strong negative NDVI trends and a deviation of land surface phenology from marsh and upland forest that distinguishes itself from surrounding vegetation. By integrating temporal trends and land surface phenology, our results demonstrate superior discrimination between marsh and coastal forests to existing map products (e.g. NOAA Coastal Change Analysis Program, National Land Cover Database) that allows a reliable identification of the coastal treeline. We applied the approach to map regional land cover in 1985, 2000 and 2020 (overall classification accuracy >92%) and found that the area of coastal forest decreased by 22.0% from 1985 to 2020, the majority of which transitioned to marshland (92.3%, 5.3 × 10 3 ha). Based upon fine-scale patterns of coastal transgression, we created a practical workflow for spatially explicit quantification of forest retreat rates. Concurrent with rising sea level, coastal forests migrated upslope from 0.63 (± 0.27) m above sea level in 1985 to 0.78 (± 0.32) m above sea level in 2020, and horizontal forest retreat rates accelerated from 3.1 (range of 0–36) m yr -1 during 1985–2000 to 4.7 (0–55) m yr -1 during 2001–2020. As SLR continues to accelerate, our study may serve as a scalable solution for consistent tracking of coastal landscape evolution that is urgently needed for sustainable forest and wetland management.

54 ENVIRONMENTAL SCIENCES↗

Quasi-In-Situ Analysis of Electrode Top Atomic Layers via High-Sensitivity Low-Energy Ion Scattering and Potential-Controlled Sample Transfer

Electrocatalytic reactions involve interfacial interactions between the surfaces of electrodes and reactive species at an electrolyte interface. There are presently no universal or unambiguous methods to directly assay the active top atomic layer composition that influences the reactivity of these electrodes under relevant operating conditions. Low-energy ion scattering (LEIS) spectroscopy is a surface characterization technique that yields compositional analysis of the outermost atomic layer of a material, but it must be performed in ultrahigh vacuum (UHV). Application of LEIS measurements to electrochemical materials that are removed from ambient liquid-phase environments thus leaves an open question as to whether the surface that is transferred to UHV is truly the surface that manifested during the electrochemical reaction. Toward the goal of preserving the active surface state, we developed a sample transfer workflow for LEIS enabling air-free removal and drying of an electrode from an electrochemical cell while maintaining control of the potential using an auxiliary electrode. The potential-controlled emersion method was demonstrated to give distinct potential-dependent surface compositions for a Cu−Pd alloy relative to removal after uncontrolled return to open-circuit potential. A Cu-enriched surface was found at anodic potential and a Pd-enriched surface at cathodic potential, suggesting that the approach can be used to retain representative atomic configurations during transfer. Since adsorbates will often persist from the reaction environment, conventional sample pretreatment methods for removal, including atomic O and atomic H exposure, were also contrasted. Both methods were found to differ with results from incidental low-dose depth profiling by the LEIS primary ion source, which removes adventitious species and surface atoms during the course of repeated measurements. These depth profiles were found to be sensitive to sample history and thus qualitatively informative, despite the possible changes induced by ion damage. The results exhibit (i) the need for complete control over the polarization state of the sample at all times (no excursions to open circuit during transfer) and (ii) the utility of low-dose depth profiling to capture changes in the near-surface composition.

Alloys↗

Community Data Mining Approach for Surface Complexation Database Development

This paper presents a comprehensive data-to-model workflow, including a findable, accessible, interoperable, reusable (FAIR) community sorption database (newly developed LLNL Surface Complexation/Ion Exchange (L-SCIE) database) along with a data fitting workflow to efficiently optimize surface complexation reaction constants with multiple surface complexation model (SCM) constructs. This workflow serves as a universal framework to mine, compile, and analyze large numbers of published sorption data as well as to estimate reaction constants for parameterizing reactive transport models. Here the framework includes (1) data digitization from published papers, (2) data unification including unit conversions, and (3) data-model integration and reaction constant estimation using geochemical software PHREEQC coupled with the universal parameter estimation code PEST. We demonstrate our approach using an analysis of U(VI) sorption to quartz based on a first L-SCIE implementation, concluding that a multisite SCM construct with carbonate surface species yielded the best fit to community data. Surface complexation reaction constants extracted from this approach captured all available sorption data available in the literature and provided insight into previously published reaction constants and surface complexation model constructs. The L-SCIE sorption database presented herein allows for automating this approach across a wide range of metals and minerals and implementing novel machine learning approaches to reactive transport in the future.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Group-Additivity–Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis

Elucidating structure-performance relationships remains a central challenge in field-enhanced catalysis, where nanoparticles exhibit nonuniform surface sites with site-dependent responses to electric fields. Low-coordination sites (edges, corners, and tips) are particularly electric field-sensitive (EF), leading to nonuniform charge distribution, adsorption energies, and catalytic activity. Here, using ammonia decomposition on a ruthenium cluster as a model system, we develop a transferable multiscale framework integrating density functional theory, group additivity (GA), Brønsted-Evans-Polanyi scaling, and microkinetic modeling to predict EF-dependent activity across nonuniform cluster sites. Across sites and fields, the nitrogen adsorption energy (E N ) emerges as the governing descriptor, yielding robust volcano relationships whose optimum shifts systematically with field: negative fields strengthen N binding via electron accumulation, while positive fields weaken N binding via charge depletion, moving the optimal E N toward weaker binding. Microkinetic analysis shows that N≡N bond formation remains the key kinetic bottleneck over most conditions; positive fields lower the effective barrier and, critically, increase the fraction of near-optimal active sites, leading to a net enhancement in overall activity relative to zero-field and negative-field cases. By capturing EF- and site-dependent energetics with high accuracy and low computational cost, this GA-embedded multi-scale simulation workflow provides a physically interpretable route to predict and design field-enhanced nanocatalysis.

ammonia decomposition↗

Parallelizing autotuning for HPC applications: Unveiling the potential of the speculation strategy in Bayesian optimization

In the exascale computing era, tuning High-Performance Computing (HPC) applications has become a significant computational challenge. Although Bayesian optimization (BO) has emerged as a promising tool for HPC performance tuning, the BO workflow is inherently sequential (i.e., one function evaluation at a time) and cannot leverage the huge amount of parallel resources present in modern supercomputers, resulting in a considerable underutilization of their computational capabilities. This paper explores the trade-off between search quality and parallelism in BO, investigating a diverse set of methods. Building upon both previous approaches from the literature and novel methodologies introduced in this work, our study provides a deep analysis to accelerate BO performance tuning. By examining a set of synthetic functions and practical HPC applications, our exploration analyzes the interaction among various BO methods for parallelization, the quantity of parallel resources, the runtime distribution of target HPC applications, and the costs associated with different search orchestration mechanisms that have been overlooked in previous studies. Compared to sequential BO, our novel methodology achieves comparable quality while demonstrating robust scalability in search time as the amount of parallel resources increases; it also outperforms a state-of-the-art tuner, which supports parallelization, achieving up to 3.67x faster search time. We provide high-value insights for practitioners seeking to leverage the power of parallel computing for efficient HPC application tuning. Additionally, to further assist researchers in accelerating the performance tuning of their HPC applications, we provide an extension of an existing open-source tuning framework that incorporates our methods.

Bayesian optimization↗

A deep redox proteome profiling workflow and its application to skeletal muscle of a Duchenne Muscular Dystrophy model

Perturbation to the redox state accompanies many diseases and its effects are viewed through oxidation of biomolecules, including proteins, lipids, and nucleic acids. The thiol groups of protein cysteine residues undergo an array of redox post-translational modifications (PTMs) that are important for regulation of protein and pathway function. To better understand what proteins are redox regulated following a perturbation, it is important to be able to comprehensively profile protein thiol oxidation at the proteome level. Herein, we report a deep redox proteome profiling workflow and demonstrate its application in measuring the changes in thiol oxidation along with global protein expression in skeletal muscle from mdx mice, a model of Duchenne Muscular Dystrophy (DMD). In depth coverage of the thiol proteome was achieved with >18,000 Cys sites from 5608 proteins in muscle being quantified. Compared to the control group, mdx mice exhibit markedly increased thiol oxidation, where ~2% shift in the median oxidation occupancy was observed. Further, pathway analysis for the redox data revealed that coagulation system and immune-related pathways were among the most susceptible to increased thiol oxidation in mdx mice, whereas protein abundance changes were more enriched in pathways associated with bioenergetics. This study illustrates the importance of deep redox profiling in gaining greater insight into oxidative stress regulation and pathways/processes that are perturbed in an oxidizing environment.

60 APPLIED LIFE SCIENCES↗

Workflow for Developing and Operating Subsurface Hydrogen Storage Facilities in Porous Reservoirs

Long-duration (seasonal) storage of natural gas (NG), which primarily consists of methane (CH 4 ), has been practiced for more than a hundred years at underground gas storage (UGS) facilities that use depleted hydrocarbon reservoirs, saline aquifers, and salt caverns. To enable hydrogen (H 2 ) to be used as a long-duration, energy-storage medium, similar facilities are envisioned for underground H 2 storage (UHS) of either H 2 or H 2 /NG mixtures. Experience with UGS can be used to guide recommended practices for developing and operating UHS facilities in porous reservoirs. The most important factors (formation/fluid properties and engineering choices) that influence the performance of UHS reservoirs have been identified and quantified in previous studies. These factors and choices influence phenomena that determine the sweep efficiency of the stored working gas. These phenomena include viscous fingering, hysteretic capillary trapping, and gravity override of the working gas, as well as the upconing of nonproductive fluid that determine the sweep efficiency of the stored working gas. This report describes initial recommended-practices and a project-development workflow for UHS facilities that utilize porous reservoirs, based on the current state-of-knowledge about H 2 behavior in the subsurface. The workflow sequentially addresses all aspects of UHS project development, including the identification of H 2 sources and users, site ranking and down-selection, geologic and reservoir-engineering characterization, reservoir design, testing, risk management, commissioning, operations, and monitoring for a UHS facility. The goal is to enable UHS facilities to be developed in an efficient and timely manner, while carefully managing project risks. This workflow is similar to that which has been developed for UGS facilities (see Figure 1 of API, 2022), with the addition of tasks and subtasks specific to H 2 and UHS. The project-development workflow is broken down into three major stages: (1) define the H 2 use case; (2) rank, down-select, and characterize potential, candidate UHS sites; and (3) reservoir design, integrity testing, risk assessment, commissioning, operations, and monitoring for selected UHS sites. Each major stage is further broken down into tasks and subtasks, which are described at a high level. This report also provides more detailed descriptions of all tasks and subtasks that involve reservoir analysis and testing.

08 HYDROGEN↗

Invertible Temper Modeling using Normalizing Flows and the Effects of Structure Preserving Loss

Advanced manufacturing research and development is typically small-scale, owing to costly experiments associated with these novel processes. Deep learning techniques could help accelerate this development cycle but frequently struggle in small-data regimes like the advanced manufacturing space. While prior work has applied deep learning to modeling visually plausible advanced manufacturing microstructures, little work has been done on data-driven modeling of how microstructures are affected by heat treatment, or assessing the degree to which synthetic microstructures are able to support existing workflows. We propose to address this gap by using invertible neural networks (normalizing flows) to model the effects of heat treatment, e.g., tempering. The model is developed using scanning electron microscope imagery from samples produced using shear-assisted processing and extrusion (ShAPE) manufacturing. This approach not only produces visually and topologically plausible samples, but also captures information related to a sample’s material properties or experimental process parameters. We also demonstrate that topological data analysis, used in prior work to characterize microstructures, can also be used to stabilize model training, preserve structure, and improve downstream results. We assess directions for future work and identify our approach as an important step towards end-to-end deep learning system for accelerating advanced manufacturing research and development.

Howland, Sylvia↗

Dual-solver hybrid computational approaches for design and analysis of vertical lift vehicles

Abstract The cost of Reynolds-Averaged Navier-Stokes simulations can be restrictive to implement in aeromechanics design and analysis of vertical lift configurations given the cost to resolve the flow on a mesh sufficient to provide accurate aerodynamic and structural loads. Dual-solver hybrid methods have been developed that resolve the configuration and the near field with the Reynolds-Averaged Navier-Stokes solvers, while the wake is resolved with vorticity-preserving methods that are more cost-effective. These dual-solver approaches can be integrated into an organisation’s workflow to bridge the gap between lower-fidelity methods and the expensive Reynolds-Averaged Navier-Stokes when there are complex physics present. This paper provides an overview of different dual-solver hybrid methods, coupling approaches, and future efforts to expand their capabilities in the areas of novel configurations and operations in constrained and turbulent environments.

Engineering↗