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At least 1,459 records · Page 81

Derivative-free stochastic optimization via adaptive sampling strategies

In this paper, we present a novel derivative-free framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning to quantum computing involve settings where only stochastic function values are obtained via a zeroth-order oracle, which has no available gradient information and necessitates the usage of derivative-free optimization methodologies. Our approach includes estimating gradients using stochastic function evaluations and integrating adaptive sampling techniques to control the accuracy in these stochastic approximations. Our framework encapsulates several gradient estimation techniques, including standard finite-difference, Gaussian smoothing, sphere smoothing, randomized coordinate finite-difference, and randomized subspace finite-difference methods. We provide theoretical convergence guarantees for our framework and analyze the worst-case iteration and sample complexities associated with each gradient estimation method. Finally, we demonstrate the empirical performance of the methods on logistic regression and nonlinear least squares problems.

Adaptive sampling↗

Analytical noise bias correction for precise weak lensing shear inference

Noise bias is a significant source of systematic error in weak gravitational lensing measurements that must be corrected to satisfy the stringent standards of modern imaging surveys in the era of precision cosmology. This paper reviews the analytical noise bias correction method and provides analytical derivations demonstrating that we can recover shear to its second order using the ‘renoising’ noise bias correction approach introduced by METACALIBRATION. We implement this analytical noise bias correction within the AnaCal shear estimation framework and propose several enhancements to the noise bias correction algorithm. We evaluate the improved AnaCal using simulations designed to replicate Rubin Legacy Survey of Space and Time (LSST) imaging data. These simulations feature semi-realistic galaxies and stars, complete with representative distributions of magnitudes and Galactic spatial density. We conduct tests under various observational challenges, including cosmic rays, defective CCD columns, bright star saturation, bleed trails, and spatially variable point spread functions. Our results indicate a multiplicative bias in weak lensing shear recovery of less than a few tenths of a per cent, meeting LSST Dark Energy Science Collaboration requirements without requiring calibration from external image simulations. Additionally, our algorithm achieves rapid processing, handling one galaxy in less than a millisecond.

79 ASTRONOMY AND ASTROPHYSICS↗

Gluon tomography from deeply virtual Compton scattering at small x

We present a full evaluation of the deeply virtual Compton scattering cross section in the dipole framework in the small-x region. The result features the cosφ and cos2φ azimuthal angular correlations, which have been missing in previous studies based on the dipole model. In particular, the cos2φ term is generated by the elliptic gluon Wigner distribution of which the measurement at the planned electron-ion collider provides important information about the gluon tomography at small x. Here, we also show the consistency with the standard collinear factorization approach based on the quark and gluon generalized parton distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-F-J-14: Kilovoltage Cone-Beam CT Dose Estimation of Varian On-Board Imager Using GMctdospp Monte Carlo Framework

Purpose: Although cone-beam CT (CBCT) imaging became popular in radiation oncology, its imaging dose estimation is still challenging. The goal of this study is to assess the kilovoltage CBCT doses using GMctdospp - an EGSnrc based Monte Carlo (MC) framework. Methods: Two Varian OBI x-ray tube models were implemented in the GMctpdospp framework of EGSnrc MC System. The x-ray spectrum of 125 kVp CBCT beam was acquired from an EGSnrc/BEAMnrc simulation and validated with IPEM report 78. Then, the spectrum was utilized as an input spectrum in GMctdospp dose calculations. Both full and half bowtie pre-filters of the OBI system were created by using egs-prism module. The x-ray tube MC models were verified by comparing calculated dosimetric profiles (lateral and depth) to ion chamber measurements for a static x-ray beam irradiation to a cuboid water phantom. An abdominal CBCT imaging doses was simulated in GMctdospp framework using a 5-year-old anthropomorphic phantom. The organ doses and effective dose (ED) from the framework were assessed and compared to the MOSFET measurements and convolution/superposition dose calculations. Results: The lateral and depth dose profiles in the water cuboid phantom were well matched within 6% except a few areas - left shoulder of the half bowtie lateral profile and surface of water phantom. The organ doses and ED from the MC framework were found to be closer to MOSFET measurements and CS calculations within 2 cGy and 5 mSv respectively. Conclusion: This study implemented and validated the Varian OBI x-ray tube models in the GMctdospp MC framework using a cuboid water phantom and CBCT imaging doses were also evaluated in a 5-year-old anthropomorphic phantom. In future study, various CBCT imaging protocols will be implemented and validated and consequently patient CT images will be used to estimate the CBCT imaging doses in patients.

60 APPLIED LIFE SCIENCES↗

Evaluating HPC Scheduling Strategies for Urgent Workloads

Scientific computing centers increasingly face workloads with diverse urgency requirements, driven by applications that demand rapid or even immediate execution. Appropriately configured scheduling policies can significantly improve both user satisfaction and overall cluster utilization. In this work, we present a systematic analysis of scheduler configurations under scenarios where a fraction of jobs have urgent computing needs. We evaluate multiple job scheduling simulators, develop a lightweight job-submission emulation framework, and create tools to analyze and visualize the resulting scheduling data. Our study identifies key trade-offs between responsiveness, fairness, and efficiency, and offers a set of practical scheduling configurations (particularly for Slurm) that can be tailored to HPC environments supporting mixed-urgency workloads.

Maheshwari, Ketan [ORNL] (ORCID:000000033800662X)↗

Decision Support System

Forest-based value chains involve decisions that begin at the landscape level and extend through processing, product manufacturing, and end-use markets. However, these decisions are often made independently across sectors, with limited visibility into how upstream resource conditions, incentives, and land management choices influence downstream production systems. In forested regions of the United States, wildfire risk, fragmented ownership, and uncertain markets for low-value residues complicate efforts to align extraction, processing, and utilization decisions. Without tools that link these stages, stakeholders may overlook opportunities to improve resource utilization or inadvertently shift impacts elsewhere in the value chain. This repository introduces a decision support system (DSS) that applies a system-impact-analysis approach to forest biomass residues and co-products. The framework integrates forest inventory data, geospatial resource assessments, and economic modeling to evaluate how biomass extraction decisions influence downstream product pathways. By linking regional feedstock avail- ability with market incentives and processing options—such as fuels, wood products, or soil amendments like biochar—the tool allows decision-makers to compare value chain outcomes across multiple utilization strategies.

Davis, Maggie [Oak Ridge National Laboratory (ORNL↗

Real-Twin

Real-Twin is a unified, model-agnostic scenario generation tool designed to streamline and standardize the evaluation of emerging mobility technologies. It provides an end-to-end framework that includes robust workflows, integrated tools, and comprehensive metrics to generate, calibrate, and benchmark microscopic traffic simulation scenarios across multiple platforms. Key Features of Real-Twin include: - Unified Scenario Generation: generate transferable, simulation-ready scenarios from heterogeneous data sources using a consistent workflow. - Automated Calibration Workflow: bridges simulation and real-world data, minimizing manual effort and making traffic simulation more accessible to researchers and engineers. - Model-Agnostic Compatibility: supports SUMO, VISSIM, and AIMSUN for cross-platform scenario generation and benchmarking. Enables reliable comparisons and reproducibility across different simulation tools. - Consistent Scenarios across Different Simulators: generate comparable simulation scenarios across different microscopic traffic simulators, providing users the ability to conduct benchmarking and cross-validation that are crucial for ensuring the reliability and reproducibility of simulation results. - Emerging Technology Support: includes a scenario database and pipeline for studying autonomous vehicles (AVs), with planned extensions to CAVs, EVs, and other advanced technologies.

Wang, Chieh (Ross) [Oak Ridge National Laboratory ↗

Quantum Network Repeater Simulation Package (QNPack) v1.0.0

Existing quantum network testbeds and prototypes are typically implemented in laboratory experiments with limited functionality and operate in a tightly coupled manner. These characteristics make it difficult to evaluate the behavior of emerging quantum platforms and protocols beyond local resource limitations. The QNPack software enables full-stack modeling of quantum repeater networks that allows researchers to simulate new approaches, and understand emergent behaviors, from local to national scales. Novel capabilities include: (1) performant and accurate quantum models that can be executed as independent simulations, which will allow users to characterize specific analog quantum processes, quantum devices, and protocols, (2) a modular and extensible approach to the simulation architecture to accommodate new quantum technologies, protocols, and topologies as they are developed across the quantum repeater generations under evaluation, and (3) a focus on managing the interactions between the simulation framework sub-components so that they may be re-used and composed in flexible ways.

Kissel, Ezra [Lawrence Berkeley National Laborator↗

Benchmarking treewidth as a practical component of tensor network simulations

Tensor networks are powerful factorization techniques which reduce resource requirements for numerically simulating principal quantum many-body systems and algorithms. The computational complexity of a tensor network simulation depends on the tensor ranks and the order in which they are contracted. Unfortunately, computing optimal contraction sequences (orderings) in general is known to be a computationally difficult (NP-complete) task. In 2005, Markov and Shi showed that optimal contraction sequences correspond to optimal (minimum width) tree decompositions of a tensor network’s line graph, relating the contraction sequence problem to a rich literature in structural graph theory. While treewidth-based methods have largely been ignored in favor of dataset-specific algorithms in the prior tensor networks literature, we demonstrate their practical relevance for problems arising from two distinct methods used in quantum simulation: multi-scale entanglement renormalization ansatz (MERA) datasets and quantum circuits generated by the quantum approximate optimization algorithm (QAOA). We exhibit multiple regimes where treewidth-based algorithms outperform domain-specific algorithms, while demonstrating that the optimal choice of algorithm has a complex dependence on the network density, expected contraction complexity, and user run time requirements. We further provide an open source software framework designed with an emphasis on accessibility and extendability, enabling replicable experimental evaluations and future exploration of competing methods by practitioners.

97 MATHEMATICS AND COMPUTING↗

Three-dimensional multiphase segmentation of X-ray CT data of porous materials using a Bayesian Markov random field framework

Advancements in noninvasive imaging methods such as X-ray computed tomography (CT) have led to a recent surge of applications in porous media research with objectives ranging from theoretical aspects of pore-scale fluid and interfacial dynamics to practical applications such as enhanced oil recovery and advanced contaminant remediation. While substantial efforts and resources have been devoted to advance CT technology, microscale analysis, and fluid dynamics simulations, the development of efficient and stable three-dimensional multiphase image segmentation methods applicable to large data sets is lacking. To eliminate the need for wet-dry or dual-energy scans, image alignment, and subtraction analysis, commonly applied in X-ray micro-CT, a segmentation method based on a Bayesian Markov random field (MRF) framework amenable to true three-dimensional multiphase processing was developed and evaluated. Furthermore, several heuristic and deterministic combinatorial optimization schemes required to solve the labeling problem of the MRF image model were implemented and tested for computational efficiency and their impact on segmentation results. Test results for three grayscale data sets consisting of dry glass beads, partially saturated glass beads, and partially saturated crushed tuff obtained with synchrotron X-ray micro-CT demonstrate great potential of the MRF image model for three-dimensional multiphase segmentation. While our results are promising and the developed algorithm is stable and computationally more efficient than other commonly applied porous media segmentation models, further potential improvements exist for fully automated operation.

42 ENGINEERING↗

Final Report: Towards an Emergent Model of Technology Adoption for Accelerating the Diffusion of Residential Solar PV

This project sought to enable electric utilities in Texas to accelerate diffusion of residential solar photovoltaic (PV) by systematically identifying and targeting existing barriers to PV adoption. A core goal of the project was to develop an integrated research framework that combines survey research, econometric modeling, financial modeling, and implementation and evaluation of pilot projects to study the PV diffusion system. This project considered PV diffusion as an emergent system, with attention to the interactions between the constituent parts of the PV socio-technical system including: economics of individual decision-making; peer and social influences; behavioral responses; and information and transaction costs. We also conducted two pilot projects, which have yielded new insights into behavioral and informational aspects of PV adoption. Finally, this project has produced robust and generalizable results that will provide deeper insights into the technology-diffusion process that will be applicable for the design of utility programs for other technologies such as home-energy management systems and plug-in electric vehicles. When we started this project in 2013 there was little systematic research on characterizing the decision-making process of households interested in adopting PV. This project was designed to fill that research gap by analyzing the PV adoption process from the consumers' decision-making perspective and with the objective to systematically identifying and addressing the barriers that consumers face in the adoption of PV. The two key components of that decision-making process are consumers' evaluation of: (i) uncertainties and non-monetary costs associated with the technology and (ii) the direct monetary cost-benefit. This project used an integrated approach to study both the non-monetary and the monetary components of the consumer decision-making process.

14 SOLAR ENERGY↗

Risk Assessment of Carbon Sequestration into A Naturally Fractured Reservoir at Kevin Dome, Montana

In this report, we describe risk assessment work done using the National Risk Assessment Partnership (NRAP) applied to CO 2 storage at Kevin Dome, Montana. Geologic CO 2 sequestration in saline aquifers poses certain risks including CO 2 /brine leakage through wells or non-sealing faults into groundwater or to the land surface. These risks are difficult to quantify due to data availability and uncertainty. One solution is to explore the consequences of these limitations by running large numbers of numerical simulations on the primary CO2 injection reservoir, shallow reservoirs/aquifers, faults, and wells to assess leakage risks and uncertainties. However, a large number of full-physics simulations is usually too computationally expensive. The NRAP integrated assessment model (NRAP-IAM) uses reduced order models (ROMs) developed from full-physics simulations to address this issue. A powerful stochastic framework allows NRAPIAM to explore complex interactions among many uncertain variables and evaluate the likely performance of potential sequestration sites.

54 ENVIRONMENTAL SCIENCES↗

Profiling at Oliktok Point to Enhance Year of Polar Prediction Experiments (POPEYE) Science Plan

The arctic region is rapidly evolving, and enhanced predictive capabilities, for both weather and climate, are urgently required. Therefore, the international community has formulated plans for the execution of an extended period of focused observations and modeling of the arctic environment, dubbed the “Year of Polar Prediction” or YOPP. The YOPP will feature “special observing periods” (SOPs), with the first occurring in the spring of 2018, and a second during the late summer and early fall. This project deploys additional U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) facility resources to Oliktok Point, Alaska during the second three-month special observing period (1 July 2018-30 September 2018). These resources include additional radiosondes (1 more per day), ARM-operated unmanned aircraft (DH2) and ARM-operated tethered balloon systems (TBS). These instruments will conduct routine profiling activities over the course of the SOP to obtain measurements of atmospheric thermodynamic structure, cloud and precipitation properties, and aerosol properties, enhancing the measurements obtained from the third ARM Mobile Facility at Oliktok Point (AMF3). We anticipate that these measurements will be used for a variety of purposes, including: 1) to conduct detailed studies of arctic cloud and aerosol processes; 2) to inform YOPP modeling efforts through real-time availability for assimilation into operational and research analysis products; 3) to evaluate and improve retrieval algorithms involving ARM remote sensors; 4) to evaluate and improve a variety of modeling tools being used to forecast arctic weather and climate; and 5) to initialize and evaluate simulations associated with a potential arctic large-eddy simulation (LES) framework similar to the ongoing LES ARM Symbiotic Simulation and Observation (LASSO) project.

Arctic processes, Oliktok Point, Year of Polar Pre↗

Structure of the high-spin, β-decaying state in the neutron-rich nucleus 146 La

Excited structures in 146 Ce were populated in β decay of the high-spin state in the neutronrich nucleus 146 La. The beam was produced by the Californium Rare Isotope Breeder Upgrade (CARIBU) facility at Argonne National Laboratory, re-accelerated by the ATLAS accelerator and implanted on a moving-tape system in the middle of the GAMMASPHERE array. The decay scheme of the high-spin, β-decaying state in 146 La was revised with respect to previous studies and evaluated nuclear data. The structure of 146 La is discussed in the framework of the deformed Nilsson model and systematics of known quasiparticle structures in the region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The 4DEnVar-based weakly coupled land data assimilation system for E3SM version 2

Abstract. A new weakly coupled land data assimilation (WCLDA) system based on the four-dimensional ensemble variational (4DEnVar) method is developed and applied to the fully coupled Energy Exascale Earth System Model version 2 (E3SMv2). The dimension-reduced projection four-dimensional variational (DRP-4DVar) method is employed to implement 4DVar using the ensemble technique instead of the adjoint technique. With an interest in providing initial conditions for decadal climate predictions, monthly mean anomalies of soil moisture and temperature from the Global Land Data Assimilation System (GLDAS) reanalysis from 1980 to 2016 are assimilated into the land component of E3SMv2 within the coupled modeling framework with a 1-month assimilation window. The coupled assimilation experiment is evaluated using multiple metrics, including the cost function, assimilation efficiency index, correlation, root-mean-square error (RMSE), and bias, and compared with a control simulation without land data assimilation. The WCLDA system yields improved simulation of soil moisture and temperature compared with the control simulation, with improvements found throughout the soil layers and in many regions of the global land. In terms of both soil moisture and temperature, the assimilation experiment outperforms the control simulation with reduced RMSE and higher temporal correlation in many regions, especially in South America, central Africa, Australia, and large parts of Eurasia. Furthermore, significant improvements are also found in reproducing the time evolution of the 2012 US Midwest drought, highlighting the crucial role of land surface in drought lifecycle. The WCLDA system is intended to be a foundational resource for research to investigate land-derived climate predictability.

58 GEOSCIENCES↗

DEVELOPMENT OF OPERATIONAL CONCEPTS FOR ADVANCED SMRs: THE ROLE OF COGNITIVE SYSTEMS ENGINEERING

Advanced small modular reactors (AdvSMRs) will use advanced digital instrumentation and control systems, and make greater use of automation. These advances not only pose technical and operational challenges, but will inevitably have an effect on the operating and maintenance (O&M) cost of new plants. However, there is much uncertainty about the impact of AdvSMR designs on operational and human factors considerations, such as workload, situation awareness, human reliability, staffing levels, and the appropriate allocation of functions between the crew and various automated plant systems. Existing human factors and systems engineering design standards and methodologies are not current in terms of human interaction requirements for dynamic automated systems and are no longer suitable for the analysis of evolving operational concepts. New models and guidance for operational concepts for complex socio-technical systems need to adopt a state-of-the-art approach such as Cognitive Systems Engineering (CSE) that gives due consideration to the role of personnel. This approach we report on helps to identify and evaluate human challenges related to non-traditional concepts of operations. A framework - defining operational strategies was developed based on the operational analysis of Argonne National Laboratory’s Experimental Breeder Reactor-II (EBR-II), a small (20MWe) sodium-cooled reactor that was successfully operated for thirty years. Insights from the application of the systematic application of the methodology and its utility are reviewed and arguments for the formal adoption of CSE as a value-added part of the Systems Engineering process are presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Profiling at Oliktok Point to Enhance Year of Polar Prediction (YOPP) Experiments (POPEYE) Field Campaign Report

The arctic region is rapidly evolving, and enhanced predictive capabilities, for both weather and climate, are urgently required. Therefore, the international community is executing an extended period of focused observations and modeling of the arctic environment, dubbed the Year of Polar Prediction or YOPP. The YOPP featured two special observing periods (SOPs) (and will feature a third in 2020). The first of the completed SOPs occurred in the spring of 2018, and the second during the late summer and early fall of 2018. Here, we summarize the deployment of additional U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility resources to the third ARM Mobile Facility (AMF3) at Oliktok Point, Alaska during the second three-month SOP (1 July 2018–30 September 2018). This deployment, named POPEYE (Profiling at Oliktok Point to Enhance YOPP Experiments), included the launching of extra radiosondes (one more per day) and operation of ARM-operated unmanned aircraft (DataHawk 2s) and ARM-operated tethered balloons. These instruments conducted routine profiling activities over the course of the special observing period to obtain measurements of atmospheric thermodynamic structure, cloud and precipitation properties, and aerosol properties. These measurements are expected to be used for a variety of purposes, including: 1) to conduct detailed studies of arctic cloud and aerosol processes; 2) to inform YOPP modeling efforts through real-time availability for assimilation into operational and research analysis products; 3) to evaluate and improve retrieval algorithms involving ARM remote sensors; 4) to evaluate and improve a variety of modeling tools being used to forecast arctic weather and climate; and 5) to initialize and evaluate simulations associated with a potential arctic large-eddy (LES) simulation framework similar to the ongoing LES ARM Symbiotic Simulation and Observation (LASSO) project.

Oliktok Point, Arctic processes, unmanned aerial v↗

Robotics Technologies on Knowledge Management Information Tool (KM-IT) Platform - 16465

The Knowledge Management Information Tool (KM-IT) is a web-based system developed to maintain and preserve the deactivation and decommissioning (D and D) knowledge base across the Department of Energy (DOE) complex. The system was developed by the Applied Research Center (ARC) at Florida International University (FIU) with the support of the D and D community, including the DOE Office of Environmental Management (DOE EM), and with the active collaboration and support of the DOE's Energy Facility Contractors Group (EFCOG). The KM-IT system is a D and D community driven system tailored to serve the technical issues faced by the D and D workforce across the DOE Complex. New information, including vendors and technologies related to D and D, are researched and added to KM-IT on an ongoing basis. In late 2014, DOE EM provided a database of 471 robotic technologies, originally developed by NuVision Engineering and Cogentus Consulting, with a request to evaluate the potential for integrating the data into the KM-IT framework for ongoing hosting/maintenance of the information. All of the data from the original database as well as photographs, documents, and videos are now available on KM-IT. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗