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Data Preservation for Cosmology

We describe the needs and opportunities for preserving cosmology datasets and simulations, and facilitating their joint analysis beyond the lifetime of individual projects. We recommend that DOE fund a new cosmology data archive center to coordinate this work across the multiple DOE computing facilities.

79 ASTRONOMY AND ASTROPHYSICS↗

Proceedings for the Workshop on Applied Nuclear Data Activities 2025

The 2025 Workshop for Applied Nuclear Data Activities (WANDA) covered four topic areas in nuclear data: Nuclear Data and Deterrence, Nuclear Data Prioritization for Fusion, High-Assay Low-Enriched Uranium and Novel Moderators for Advanced Reactors, and Data Preservation and Data Workflows. The intention of this workshop is to connect different communities that are invested in nuclear data and have their own unique sets of needs for the purposes of sharing information, fostering collaboration in areas of shared interest, and leveraging synergistic capabilities. The attendance of federal program managers at these workshops is essential in creating awareness of the needs of their respective communities and in providing information to better guide funding investments. In each of these topical sessions, a general description of the nuclear data needs and/or capabilities was presented, along with discussions of existing capabilities that could be leveraged, potential synergistic needs or resources, and challenges that must be overcome for the application space to progress. There are many synergistic nuclear data needs among these application spaces. The discussion largely focused on increasing the accuracy of the nuclear data and better quantifying the data uncertainties that have the greatest impact on applications. The full-day session on data processing and data workflows was by nature intended to be synergistic and applicable to all technical sessions at WANDA. A notable common theme that was highlighted across all sessions was the need for accelerated delivery of nuclear data products across complex and time-consuming workflows.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

EXFOR-NSR PDF database: a system for nuclear knowledge preservation and data curation

Current needs of nuclear science and technology include complete, well-documented, and easily verifiable nuclear data. The complete data records require supporting nuclear bibliography, presently stored in dedicated libraries, in addition, to actual data. Additionally, experimental nuclear reaction data (EXFOR) and Nuclear Science References (NSR) databases contain compilations based on primary (journals) and secondary (conference proceedings, theses, preprints, etc.) publications, and data received from authors via private communications. The secondary library materials and private communications often represent a bottleneck for nuclear data verification, compilation, evaluation, and dissemination activities. To address this issue, bibliographic materials were scanned into PDF (Portable Document Format) files and uploaded in a relational database. The traditional scope of nuclear databases that includes meta-data and numbers derived from data in specialized formats was broadened to accommodate the large volumes of original nuclear data publications. The complete PDF publication files were stored in a relational database as Binary Large OBjects (BLOB). This unique collection of nuclear data compilations and supporting publications generate many opportunities for machine learning applications. The Web interfaces for authorized and public access to the EXFOR-NSR nuclear publications database were implemented at the U.S. National Nuclear Data Center, https://www.nndc.bnl.gov/ and IAEA Nuclear Data Section, https://www-nds.iaea.org/ . The current system is complementary to major nuclear libraries and narrowly focused on nuclear data compilation and evaluation procedures. The contents of the PDF database, details of implementation, and Web interface are described. New capabilities for data curation, knowledge preservation, worldwide dissemination, and natural language processing (NLP) applications are given.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Towards a Standard for Provenance and Context for Preservation of Data for Earth System Science

Long-term data sets with data from many missions are needed to study trends and validate model results that are typical in Earth System Science research. Data and derived products originate from multiple missions (spaceborne, airborne and/or in situ) and from multiple organizations. During the missions as well as well past their termination, it is essential to preserve the data and products to support future studies. Key aspects of preservation are: preserving bits and ensuring data are uncorrupted, preserving understandability with appropriate documentation, and preserving reproducibility of science with appropriate documentation and other artifacts. Computer technology provides adequate standards to ensure that, with proper engineering, bits are preserved as hardware evolves. However, to ensure understandability and reproducibility, it is essential to plan ahead to preserve all the relevant data and information. There are currently no standards to identify the content that needs to be preserved, leading to non-uniformity in content and users not being sure of whether preserved content is comprehensive. Each project, program or agency can specify the items to be preserved as a part of its data management requirements. However, broader community consensus that cuts across organizational or national boundaries would be needed to ensure comprehensiveness, uniformity and long-term utility of archived data. The Federation of Earth Science Information Partners (ESIP), a diverse network of scientists, data stewards and technology developers, has a forum for ESIP members to collaborate on data preservation issues. During early 2011, members discussed the importance of developing a Provenance and Context Content Standard (PCCS) and developed an initial list of content items. This list is based on the outcome of a NASA and NOAA meeting held in 1998 under the auspices of the USGCRP, documentation requirements from NOAA and our experience with some of the NASA Earth science missions. The items are categorized into the following 8 high level categories: Preflight/Pre-Operations, Products (Data), Product Documentation, Mission Calibration, Product Software, Algorithm Input, Validation, Software Tools.

Ramaprian, Hampapuram K.↗

Position Papers for the ASCR Workshop on Cybersecurity and Privacy for Scientific Computing Ecosystems

At the request of the Department of Energy's (DOE) Office of Advanced Scientific Computing Research (ASCR), this program committee has been tasked with organizing a workshop to identify basic research needs in cybersecurity and privacy to better support DOE's science and energy mission. As part of the process, the program committee is soliciting community input in the form of position papers to help identify significant use cases, facility issues, and other barriers to enabling verifiably trustworthy computational science while preserving data confidentiality as appropriate for scientific workflows of interest to DOE. The program committee will review these position papers and based on the fit of their area of expertise and interest, selected contributors will have the opportunity to participate in the workshop currently planned as a virtual event November 3-5th, 2021. The thrust areas that will be explored by this workshop are the following: (1) Algorithms for secure, scalable, privacy-enhancing technologies and frameworks, including: Federated AI/ML, Differential privacy, Randomized algorithms, Adversarial modeling & simulation, Graph algorithms, and Formal methods; (2) Platforms to support the entire scientific-computing ecosystem, including edge computing for large-scale experiments, focusing on heterogeneous systems and distributed systems, including: Heterogeneous computing systems, Distributed computing systems, and Secure data architectures; and (3) Data workflows to allow agile use of data while preserving integrity and privacy, making the important properties verifiable either at runtime or post-computation, including: Integrity and provenance and Data management infrastructure. Topics that are out-of-scope for the workshop include discussing specific proposed solutions or areas that are clearly out of DOE's fundamental and applied-sciences mission scope, e.g., cryptography, enterprise security, and general-operations technology.

97 MATHEMATICS AND COMPUTING↗

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

The refinement of biomolecular crystallographic models relies on geometric restraints to help address the paucity of experimental data typical in these experiments. Limitations in these restraints can degrade the quality of the resulting atomic models. Here we present an integration of the full all-atom Amber molecular dynamics force field into Phenix crystallographic refinement, which enables a more complete modeling of biomolecular chemistry. The advantages of the force field include a carefully derived set of torsion angle potentials, an extensive and flexible set of atom types, Lennard-Jones treatment of non-bonded interactions and a full treatment of crystalline electrostatics. The new combined method was tested against conventional geometry restraints for over twenty-two thousand protein structures. Structures refined with the new method show substantially improved model quality. On average, Ramachandran and rotamer scores are somewhat better; clash scores and MolProbity scores are significantly improved; and the modelling of electrostatics leads to structures that exhibit more, and more correct, hydrogen bonds than those refined with traditional geometry restraints. We find in general that model improvements are greatest at lower resolutions, prompting plans to add the Amber target function to real-space refinement for use in electron cryo-microscopy. This work opens the door to the future development of more advanced applications such as Amber-based ensemble refinement, quantum mechanical representation of active sites and improved geometric restraints for simulated annealing. This document contains embedded data - to preserve data integrity, please ensure where possible that the IUCr Word tools (available from http://journals.iucr.org/services/docxtemplate/ ) are installed when editing this document. The full Amber force field has been integrated into Phenix as an alternative refinement target. With a slight loss in speed, it achieves improved stereochemistry, fewer steric clashes and better hydrogen bonds.

59 BASIC BIOLOGICAL SCIENCES↗

Performance Evaluation of Vertical Federated Machine Learning Against Adversarial Threats on Wide-Area Control System: Preprint

Federated machine learning (FL) is gaining significant popularity to develop cybersecurity solutions in power grids because of its advanced capability to support decentralized data handing at local devices, its privacy preservation, and its low-bandwidth requirement. However, the evolving adversarial machine learning (AML) threats raise significant concerns for the cybersecurity of FL architectures. The FL-based split neural network (SplitNN) achieves high performance through the decentralized training of local neural network models while preserving data privacy across multiple entities. In this paper, we propose a methodology for evaluating the performance of a vertical FLbased anomaly detector against different types of AML attacks, including denial-of-service attacks, adversarial data injection attacks, and replay attacks on the trained local models deployed in the grid network. For a case study, we consider the modified IEEE 13-bus system, and we develop SplitNN-based binary and multiclass classification models to detect, locate, and identify different types of data integrity attacks on the volt-watt control with two pooling layers: maximum pooling and AvgPool. Our experimental results, computed through performance metrics, reveal that the severity of these AML attacks varies with the integrated pooling mechanism, the type of classification model, and the nature of the cyberattack. Further, the AML attacks negatively impacted the prediction time per sample for the pretrained SplitNN during the online testing.

adversarial threats↗

A review of preserving privacy in data collected from buildings with differential privacy

Significant amounts of data are collected in buildings. While these data have great potential for maximizing the energy efficiency of buildings in general, only a small portion of the data are accessible to researchers, government, and industry for analyses. Concerns about privacy are one of the major barriers prohibiting access to these data. Privacy preservation techniques are generally applied to this problem not only to preserve underlying privacy but also to improve the usefulness of data. Among various privacy preserving techniques, differential privacy has become one of the more popular solutions since its introduction in 2006. Differential privacy is a mathematical measure for protecting privacy so that one's privacy cannot be incurred by participating in a database. Additionally, although significant research improvements have been made for more than a decade, applying differential privacy to data collected in buildings is still an immature field of study. Because implementing differential privacy on a certain use case is not straightforward and can be achieved with various configurations, it is important to understand variation of configurations with different use cases around data collected from buildings. This literature review aims to introduce what has been done to implement differential privacy in data collected in buildings, and to discuss associated challenges and potential future research opportunities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Archiving Data from New Survey Technologies: Lessons Learned on Enabling Research with High-Precision Data While Preserving Participant Privacy: Preprint

During the past 15 years, increasing numbers of organizations and planning agencies have begun collecting high-resolution Global Positioning System (GPS) travel data. Despite the significant effort and expense to collect it, privacy concerns often lead to underutilization of the data. To address this dilemma of providing data access while preserving privacy, the National Renewable Energy Laboratory, with support from the U.S. Department of Transportation and U.S. Department of Energy, established the Transportation Secure Data Center (TSDC). Lessons drawn from best-practice examples from other data centers have helped shape the structure and operating procedures for the TSDC, which functions under the philosophy of first and foremost preserving privacy, but doing so in a way that balances security with accessibility and usability of the data for legitimate research. This paper provides details about the TSDC approach toward achieving these goals, which has included creating a secure enclave with no external access for backing up and processing raw data, a publicly accessible website for downloading cleansed data, and a secure portal environment through which approved users can work with detailed spatial data using a variety of tools and reference information. This paper also describes lessons learned from operating the TSDC with respect to improvements in GPS data handling, processing, and user support, along with plans for continual enhancements to better support the needs of both data providers and users and to thus advance the research value derived from such valuable data.

33 ADVANCED PROPULSION SYSTEMS↗