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At least 73 records · Page 4

Optimizers for stabilizing likelihood-free inference

A growing number of applications in particle physics and beyond use neural networks as unbinned likelihood ratio estimators applied to real or simulated data. Precision requirements on the inference tasks demand a high-level of stability from these networks, which are affected by the stochastic nature of training. We show how physics concepts can be used to stabilize network training through a physics-inspired optimizer. In particular, the energy conserving descent (ECD) optimization framework uses classical Hamiltonian dynamics on the space of network parameters to reduce the dependence on the initial conditions while also stabilizing the result near the minimum of the loss function. We develop a version of this optimizer known as , which has few free hyperparameters with limited ranges guided by physical reasoning. We apply to representative likelihood-ratio estimation tasks in particle physics and find on average that it out-performs the widely used Adam optimizer. We expect that ECD will be a useful tool for wide array of data-limited problems, where it is computationally expensive to exhaustively optimize hyperparameters and mitigate fluctuations with ensembling.

Monte Carlo methods↗

Multiscale System Modeling of Single-Event-Induced Faults in Advanced Node Processors

Integration-technology feature shrink increases computing-system susceptibility to single-event effects (SEE). While modeling SEE faults will be critical, an integrated processor’s scope makes physically correct modeling computationally intractable. Without useful models, presilicon evaluation of fault-tolerance approaches becomes impossible. To incorporate accurate transistor-level effects at a system scope, we present a multiscale simulation framework. Charge collection at the 1) device level determines 2) circuit-level transient duration and state-upset likelihood. Circuit effects, in turn, impact 3) register-transfer-level architecture-state corruption visible at 4) the system level. Furthermore, the physically accurate effects of SEEs in large-scale systems, executed on a high-performance computing (HPC) simulator, could be used to drive cross-layer radiation hardening by design. We demonstrate the capabilities of this model with two case studies. First, we determine a D flip-flop’s sensitivity at the transistor level on 14-nm FinFet technology, validating the model against published cross sections. Second, we track and estimate faults in a microprocessor without interlocked pipelined stages (MIPS) processor for Adams 90% worst case environment in an isotropic space environment.

42 ENGINEERING↗

Scan of an Unpublished Report: "Fission Product Behavior During Severe LWR Accidents: Recommendations for the MELCOR Code System"

This document provides a scanned version of a 1987 SAND report that was never formally published. However, this report was referenced within the MELCOR Reference Manual and, therefore, provides historical information and technical basis for the MELCOR code. This document is being made available to permit users of the MELCOR code access to the information. The title page has been edited to prevent any confusion with regards to the possible documentation identifiers, such as the SAND report number or the intended date of publication. Beyond these modifications, a cover, distribution, and back cover are prepended and appended to the document to conform to modern SAND report style guidelines. The first four chapters of this report were updated and released under the title "Fission Product Behavior During Severe LWR Accidents: Recommendations for the MELCOR Code System. Volume I" and were made available by the U.S. NRC through the Adams database under accession number ML19227A327. No prior release of the remaining content of this report has occurred.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Catalytic oxidative coupling of arenes and alkanes: applications for efficient chemical synthesis and for hydrocarbon oligomerization. Progress Report 2016-7. Final report

This is the final report for DE-FG02-08ER15997 with a grant period of 8/15/2008-8/14/2018 (plus 1 year NCE); Program: Basic Energy Sciences; PI: Melanie S. Sanford; co-PI: Adam J. Matzger. The project resulted in 20 publications, 12 supported entirely by this grant and 8 supported substantially by this grant. The overall goals of this project were design catalysts (both homogeneous catalysts and MOF-supported catalysts) to control reactivity and selectivity in energy relevant C–H bond functionalization reactions. The proposed research led to a variety of new catalysts and catalytic processes which are currently finding application in organic synthesis. These efforts were well aligned with the goals of the DOE BES Catalysis Science Program. C–H functionalization reactions have extensive applications in energy-related industries, including petroleum and biofuels processing. The research activities also matched many of the priority areas identified by the Catalysis Science Program, including: investigating problems at the interface of heterogeneous and homogeneous catalysis as a means to derive new catalysts; incorporating 2° interactions to modulate catalyst stability, reactivity, and selectivity; using these new catalysts to tune molecular-level catalytic activity and selectivity; and studying structure-reactivity relationships of inorganic, organic, or hybrid catalytic materials in solution.

02 PETROLEUM↗

TCR Input to NUREG-1537 Process for Advanced Nuclear Technologies Derived from Additive Manufacturing

There has been a renewed interest by several advanced reactor developers to use NUREG-1537 “Guidelines for Preparing and Reviewing Applications for the Licensing of Non-Power Reactors” as a basis for their safety analysis report content and organization. Recently, SHINE Medical Technologies, LLC (SHINE), which is a non-power, Aqueous Homogenous Reactor design radioisotope production facility, received a construction permit based around their NUREG-1537 safety evaluation report (ADAMS No. ML16229A140). Advanced reactor developers are interested in using NUREG-1537 as a basis for their safety analysis report content and organization because of its successful application towards research reactors, graded approach, and simplicity in structure and requirements. However, NUREG-1537 is still largely geared toward light water reactors (LWRs) and many improvements could be made or supported through guidance documents for advanced reactors. For nuclear power to play a role in the future zero-carbon energy portfolio, a supportive regulatory structure is needed to lower regulatory uncertainty and barriers to deployment. At the time of this report, no such document or pathway exists for advanced nuclear technologies, including those derived from nontraditional technology such as advanced manufacturing technology (AMT) and, specifically, additive manufacturing. This report will explore and provide recommendations as to how advanced nuclear technologies derived from additive manufacturing technologies could employ the use of an ISG, other guidance document, or revisions to NUREG-1537 to lower the regulatory uncertainty and barriers for adoption.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Singe Library Review: XCAP Review Report

Singe is a computational library for simulating thermonuclear reactions written in C++14. It was inspired by the earlier Singe library, developed by Joann Campbell. From the beginning of the Singe project, the goal has been to create a library that provides the necessary functionality, runs efficiently, and is flexible enough to connect to a variety of multi-physics host codes. Such a library allows subject-matter experts to focus on development within the library, while library staff can support host-code staff in integrating Singe into their multi-physics codes. A common library used across multiple multi-physics codes allows those subject-matter experts to roll out new features to all host codes simultaneously, and eases the process of code-to-code comparison between codes that are leveraging the same physics in different ways. The Singe effort was established by Joann Campbell, who provided significant guidance on the goals, requirements, and philosophy of the library. It has been developed by Brendan K. Krueger, CJ Solomon, Jesse Canfield, and Terry Adams, with computer science support from Tyler Reddy and Karen Tsai. Discussions with multiple potential stakeholders have been critical to the planning of such a cross-cutting project, including representatives from multiple host codes and Brian Haines who helped define usage and needs for the inertial confinement fusion (ICF) program. This document is based on the XCAP review process. It is an updated version of the initial document distributed to the reviewers, memo XCP-2:21-005. We want to acknowledge the time and effort of the reviewers who participated in this process: Philipp Edelmann, Alan Harrison, Christopher Malone, Edward Norris, Ryosuke Park, Galen Shipman, CJ Solomon, and any others who may have contributed to the feedback that was provided to us.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Pits 101: The four types of nuclear weapons modernization activities

We learned why we don’t need plutonium to make new pits in an earlier edition of Pits 101, but why do we need new pits from a national security standpoint? A plutonium pit, or the core of a nuclear weapon, is like a weapon’s battery. The pits that Los Alamos will make in coming years will be like new batteries for nuclear weapons in the existing stockpile. Pit production is mandated in order to meet Department of Defense (DOD) requirements by our primary customer, the National Nuclear Security Administration (NNSA), which is a semi-autonomous agency within the Department of Energy. NNSA’s mission is to “deliver safe, secure, reliable warheads for an effective nuclear deterrent.” As Marv Adams, head of NNSA Defense Programs, describes, it’s a mission that is simple to state, but challenging to deliver.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Further development of finite-temperature density functional theory (Technical Report on FG02-08ER46496)

The final year of funding was spent supporting research into extending conditional probability theory to generate the thermal dependence of PBE. The necessary background work led to a paper being published on the uniform electron gas (Dennis Perchak, Ryan J. McCarty, and Kieron Burke, Phys. Rev. B 105, 165143 (2022).). The graduate student John Kozlowski also contributed to a mathematical paper about DFT (Steven Crisostomo, Ryan Pederson, John Kozlowski, Bhupalee Kalita, Antonio C. Cancio, Kiril Datchev, Adam Wasserman, Suhwan Song, and Kieron Burke, Letters in Mathematical Physics 113, 42 (2023).).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Directed Flow and the Chiral Magnetic Effect in Ultrarelativistic Collisions with CMS at the LHC (Final Technical Report for DOE Grant # DE-SC0021080)

This Final Technical Report covers the years of activity for the Grant DE-SC0021080. It reflects the efforts of Alice Mignerey, the PI, Timothy Koeth, the co-PI, graduate students Eric Adams and Samuel Lascio, and undergraduates Alyssa Marinelli and Max Bernard. Results from three separate aspects of the project are presented: 1) understanding the radiation damage of the positive and negative sides of the Spectator Reaction Plane detector (SRPD) for data from the 2018 PbPb run at the CERN LHC. 2) Results of the directed flow in PbPb collisions at $\sqrt{SNN}$ = 5.02 TeV. 3) Activation studies of the sectors of the positive side of the SRPD and radiation damage studies on fused quartz using the Maryland 4-MeV electron accelerator. The most significant result is that the reaction plane derived directed flow for both participant and spectator reaction planes is many times larger than that obtained by ALICE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Directed Flow and the Chiral Magnetic Effect in Ultrarelativistic Collisions with CMS at the LHC (Final Technical Report for DOE Grant # DE-SC0021080)

This Final Technical Report covers the years of activity for the Grant DE-SC0021080. It reflects the efforts of Alice Mignerey, the PI, Timothy Koeth, the co-PI, graduate students Eric Adams and Samuel Lascio, and undergraduates Alyssa Marinelli and Max Bernard. Results from three separate aspects of the project are presented: 1) understanding the radiation damage of the positive and negative sides of the Spectator Reaction Plane Detector (SRPD) for data from the 2018 PbPb run at the CERN LHC. 2) Results of the directed flow in PbPb collisions at √sN N = 5.02 TeV. 3) Activation studies of the sectors of the positive side of the SRPD and radiation damage studies on fused quartz using the Maryland 4-MeV electron accelerator. The most significant result is that the reaction plane derived directed flow for both participant and spectator reaction planes is many times larger than that obtained by ALICE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Lion Cub: Minimizing Communication Overhead in Distributed Lion

Communication overhead is a key challenge in distributed deep learning, especially on slower Ethernet intercon nects, and given current hardware trends, communication is likely to become a major bottleneck. While gradient compression techniques have been explored for SGD and Adam, the Lion optimizer has the distinct advantage that its update vectors are the output of a sign operation, enabling straightforward quantization. However, simply compressing updates for communication and using techniques like majority voting fails to lead to end-to-end speedups due to inefficient communication algorithms and reduced convergence. We analyze three factors critical to distributed learning with Lion: optimizing communication methods, identifying effective quantization methods, and assessing the necessity of momentum synchronization. Our findings show that quantization techniques adapted to Lion and selective momentum synchronization can significantly reduce communication costs while maintaining convergence. We combine these into Lion Cub, which enables up to 5x speedups in end-to-end training compared to Lion. This highlights Lion’s potential as a communication-efficient solution for distributed training.

97 MATHEMATICS AND COMPUTING↗

Participation in and Assessment of the Second DNCSH Public Workshop

The DOE/NRC Criticality Safety for Commercial-Scale HALEU Fuel Cycle and Transportation (DNCSH) project was established through the Inflation Reduction Act of 2022 (H.R. 5376) to support the US Nuclear Regulatory Commission (NRC) and industry in addressing critical experiment validation gaps that impede the licensing basis and regulatory approval of high-assay low-enriched uranium (HALEU) operations. An initial public workshop was held in February 2024 to address HALEU transportation validation gaps. The resulting call for proposals was released in April and resulted in funding for the execution and/or evaluation of 16 critical experiments. A second public workshop was held in August 2025 to address facility and operational validation gaps, precluding a second call for proposals. A list of attendees is provided in APPENDIX A, Table A-1. A total of 319 participants joined the meeting, which was hosted online via Microsoft Teams as well as in person. The slides from the meeting were uploaded online to the NRC’s Agencywide Documents Access and Management System (ADAMS). The meeting agenda is provided in Table 1-1. In preparation for the meeting, a study was performed to examine expected fissile forms for the fuel cycles of various fuel types at different stages of production and the apparent validation gaps. The resulting report, titled “Benchmark Gap Assessment for the Manufacturing of High-Assay Low-Enriched Uranium Fuels,” provided the foundation for the discussions that took place during the workshop. The discussions and the validation gaps in the report were used to develop the second call for proposals. The present report presents the feedback received before, during, and after the second workshop. All the data presented are based on voluntarily self-reported identification, opinions from workshop participants, and survey responses and are assumed to be as accurate as practically reasonable. The discussions during the workshop and the subsequent survey responses were intended to direct attention to industry-specific areas of interest and to collect feedback on the work performed to date by the DNCSH project.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

The U.S. Agrivoltaic Shading Tool: A National-Scale Interface for Modeling Light and Shade Patterns in Ten Common Agrivoltaic Configurations

Agrivoltaic systems are dual-use configurations that co-locate agriculture and photovoltaic (PV) infrastructure and require careful design to balance crop performance and energy generation. A critical element of agrivoltaic design is the spatial and temporal distribution of irradiance and shade within and around PV arrays. To support research, planning, and stakeholder decision-making, we introduce the U.S. Agrivoltaic Shading Tool, a novel web-based application that delivers high-resolution irradiance and photosynthetically active radiation (PAR) modeling for ten standardized PV configurations across the conterminous United States. The tool leverages the National Laboratory of the Rockies (NLR) System Advisor Model (SAM) to perform detailed irradiance simulations, using meteorological data from the National Solar Radiation Database (NSRDB). Outputs include seasonal, monthly, weekly, and diurnal patterns of available sunlight, amount of shade, irradiance, and PAR at ground level within agrivoltaic system footprints. For a user's selected location, these results are visualized through interactive visualizations, heatmaps, and time-series plots, designed to be accessible to both technical and non-technical users. In addition to facilitating rapid spatial exploration of agrivoltaic light environments, the tool will offer seamless integration with the InSPIRE Agrivoltaics Design and Analysis Model (ADAM). This optional workflow will allow users to port selected site and configuration parameters into a more advanced modeling environment for further customization of structural layouts, crop-system compatibility, power generation, and technoeconomic performance. Finally, to promote open science, the entire dataset will be hosted and available for open access through the OpenEI platform. By standardizing and disseminating high-quality irradiance data and design tools, the U.S. Agrivoltaic Shading Tool supports a wide range of users, including researchers, landowners, energy developers, and policymakers, in evaluating the agronomic and energetic feasibility of agrivoltaic systems across the United States.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NSGA-PINN: A Multi-Objective Optimization Method for Physics-Informed Neural Network Training

This paper presents NSGA-PINN, a multi-objective optimization framework for the effective training of physics-informed neural networks (PINNs). The proposed framework uses the non-dominated sorting genetic algorithm (NSGA-II) to enable traditional stochastic gradient optimization algorithms (e.g., ADAM) to escape local minima effectively. Additionally, the NSGA-II algorithm enables satisfying the initial and boundary conditions encoded into the loss function during physics-informed training precisely. We demonstrate the effectiveness of our framework by applying NSGA-PINN to several ordinary and partial differential equation problems. In particular, we show that the proposed framework can handle challenging inverse problems with noisy data.

Lu, Binghang (ORCID:0009000160016632)↗

Tuscaloosa Marine Shale: Seal or Source? Petrophysical Comparative Study of Wells in SE Louisiana and SW Mississippi

The Tuscaloosa Marine Shale (TMS) is a versatile Late Cretaceous shale formation present in central and SE Louisiana and SW Mississippi, which drew attention because of the various roles played within the Tuscaloosa Group. In this paper, it is debated whether the Tuscaloosa Marine Shale can act as a source, reservoir, or seal all throughout the shale play or only in certain areas. Well log and core data from Adams County, Mississippi, are compared to data from East Feliciana Parish in Louisiana. Conclusions were drawn based on the results of well log analysis, X-ray Diffraction (XRD), porosity–permeability measurements, programmed pyrolysis, and fracture analysis. It was shown that the Tuscaloosa Marine Shale interval in SE Louisiana consists of important amounts of calcite, exhibits multiple natural fractures, has porosity values as high as 9.3%, and shows a TOC content of up to 2.8 wt%. On the other hand, samples from a well at the Cranfield field, MS, are characterized by considerably lower TOC values of around 0.88 wt%, porosities between 0.33% and 4%, and no serious fracturing. The formation demonstrates better reservoir and source potential in SE Louisiana and reliable CO2 sealing capacity in SW Mississippi. The analysis presented in this paper represents a holistic approach to the characterization of shale formations, is applicable to other plays around the world, and can be used as an integral part of CO2 sequestration or hydraulic fracturing programs.

04 OIL SHALES AND TAR SANDS↗

Machine Learning-Based Process Control for Injection Molding of Recycled Polypropylene

The increased interest in artificial intelligence in manufacturing has driven the adoption of machine learning to optimize processes and improve efficiency. A key challenge in injection molding is the variability of recycled materials, which affects part quality and processing stability. This study presents a novel closed-loop process control approach for injection molding, leveraging machine learning to adaptively predict processing inputs and quality outcomes. The methodology was tested on five blends of recycled polypropylene (rPP), using artificial neural networks (ANNs), linear regression, and polynomial regression to model the relationships between material properties and process parameters. The dataset was split 80/20 into training and testing sets. The ANN model was implemented using TensorFlow and Keras, with six hidden layers of 32 neurons per layer, ReLU activation, and an Adam optimizer. Empirical tuning and early stopping were used to optimize performance and prevent overfitting. Predictions were evaluated based on mean absolute error (MAE), mean squared error (MSE), and percentage error. The results showed that yield stress, ultimate elongation, and part weight were accurately predicted within a 5% error for linear and polynomial regression models and within a 10% error for the ANN. However, modulus predictions were less reliable, with errors of ~11% for ANN and linear regression and ~40% for polynomial regression, reflecting the inherent variability of this property in rPP blends. Predictions of processing inputs had errors ranging from 3% to 25%, depending on the model and response variable. No single modeling approach was consistently superior across all responses, highlighting the complexity of the relationship between material properties, process parameters, and quality metrics. Overall, the work demonstrates that closed-loop process control, powered by machine learning, can effectively predict key quality parameters in injection molding of recycled materials. The proposed approach can improve process stability and material utilization, facilitating increased adoption of sustainable materials.

Krantz, Joshua↗

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗