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At least 307 records · Page 17

Report of the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national laboratories, academia, industry, and community organizations to chart a path toward more powerful, sustainable, and collaborative scientific software ecosystems. To address urgent challenges at the intersection of high-performance computing (HPC), AI, and scientific software, participants envisioned agile, robust ecosystems built through socio-technical co-design—the intentional integration of social and technical components as interdependent parts of a unified strategy. This approach combines advances in AI, HPC, and software with new models for cross-disciplinary collaboration, training, and workforce development. Key recommendations include building modular, trustworthy AI-enabled scientific software systems; enabling scientific teams to integrate AI systems into their workflows while preserving human creativity, trust, and scientific rigor; and creating innovative training pipelines that keep pace with rapid technological change. Pilot projects were identified as near-term catalysts, with initial priorities focused on hybrid AI/HPC infrastructure, cross-disciplinary collaboration and pedagogy, responsible AI guidelines, and prototyping of public-private partnerships. This report presents a vision of next-generation ecosystems for scientific computing where AI, software, hardware, and human expertise are interwoven to drive discovery, expand access, strengthen the workforce, and accelerate scientific progress.

97 MATHEMATICS AND COMPUTING↗

Building Performance Standards and Energy Code Alignment - Technical Brief

Building energy codes focus on building design, construction and renovation and have significantly increased building efficiency since the first national energy code was published in 1975. Most jurisdictions have energy codes based on ANSI/ASHRAE/IES Standard 90.1 (hereto referred to as Standard 90.1) and the International Energy Conservation Code (IECC). Compliance options available in these model energy codes include a prescriptive path, whole building performance paths – including IECC Total Building Performance (TBP), Standard 90.1 Energy Cost Budget (ECB) method and Performance Rating Method (PRM) – and system performance paths for envelope and heating, ventilation, and air-conditioning systems. Building performance standard (BPS) policies are an emerging policy tool used by jurisdictions to reduce the operational energy use or greenhouse gas (GHG) emissions of the existing commercial building stock. BPS policies vary widely between jurisdictions and are tailored to each location’s climate and energy goals. Intuitively, projects that met a recent edition of the energy code should comply with the BPS targets. However, some new buildings may struggle with meeting the BPS for the following reasons: 1. Energy codes focus on the design of the building and its projected ability to perform efficiently, while BPS compliance is dependent on the actual ongoing performance of the building, considering variables like occupancy, operation, and maintenance. 2. There are significant differences in the methodologies used to determine BPS compliance versus code compliance, including how each handles compliance metrics, handling of building amenities, and renewable energy generation. 3. The prescriptive compliance path in the energy code is based on performance of individual building components, as opposed to the performance compliance path which accounts for holistic building design strategies and interdependent building systems. This can result in a significant variability in post-occupancy performance for buildings built using the prescriptive path. Designs on the lower end of the permitted efficiency range may struggle with meeting the BPS.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Probabilistic Predictions for Fastener Failure in the Sandia Mechanics Challenge Using the Discrete-Direct Uncertainty Quantification Approach

This paper documents the blind and post-blind analysis predictions for the 2023 Sandia Mechanics Challenge (SMC), which involved predicting the behavior of a threaded fastener joint structure subjected to shock loading. Utilizing repeat sets of fastener calibration data from various experimental configurations including tension, double shear, and joint tension, we developed a library of calibrated models which were propagated through the application model using the Discrete-Direct (DD) uncertainty quantification (UQ) approach. Although the initial blind predictions did not incorporate spare-sample processing to quantify fastener failure probabilities, the analyses yielded reasonable conclusions aligned with experimental results. In the post-blind analysis phase, we focused on enhancing the fidelity of the aluminum constitutive model and innovating the DD approach to obtain probabilistic predictions for fastener failure, particularly when quantities of interest (QoIs) approach their bounds. The improved aluminum model captures the behavior of the cantilever under shock loading more accurately, predicting both partial and complete cracks, although it tends to underpredict failure propagation. The enhanced DD approach facilitates probabilistic predictions that reflect the interdependent failure mechanisms of the fasteners and the cantilever, revealing that while certain fasteners are more likely to fail, the failure does not necessarily follow a progressive pattern. Overall, the post-blind analyses significantly improved the predictive capabilities of the model, providing valuable insights into the SMC application and establishing a robust foundation for informed engineering decisions. The methodology demonstrates a cost-effective and extensible approach suitable for a wide range of applications, highlighting the importance of uncertainty quantification to provide context for engineering decision making.

42 ENGINEERING↗

Stakeholder-guided holistic, Adaptive Framework for enhancing community Energy Resilience (SAFER) (Final Technical Report)

The Stakeholder-guided holistic, Adaptive Framework for enhancing community Energy Resilience (SAFER) project advances resilience science and engineering by addressing challenges in rural Kansas communities where aging infrastructure, extreme weather, and socioeconomic disparities heighten vulnerability to energy disruptions. Traditional approaches often focus on technical performance while overlooking community concerns and priorities. SAFER responds by integrating community perspectives with advanced analytical frameworks to create a holistic model for measuring and improving resilience. Project objectives included developing novel resilience metrics, advancing modeling frameworks that capture interdependencies across infrastructures, and embedding community-centric indicators directly into planning processes for distributed energy resources. The key technical innovations included the creation of self-organizing map (SOM)-based indices for objective resilience quantification, hetero-functional graph theory (HFGT) models linking power, water, transportation, and community assets, and graph neural network (GNN) tools for identifying critical nodes in complex systems. Community-centric energy planning was demonstrated through optimal siting and sizing of (photovoltaic) PV and battery storage, ensuring resilience enhancements also addressed energy burden and energy insecurity. SAFER engaged community partners in Dodge City and Ford County through surveys, focus groups, and workshops, generating more than 600 responses that established baseline measures of energy burden, financial insecurity, and willingness-to-pay to avoid outages. This data, organized in terms of a community capitals framework, informed the development of weighted reliability indices that better reflect community costs than traditional utility metrics. SAFER’s GNN-based critical node identification framework identified expert-labelled critical nodes with over 99% accuracy, while also uncovering additional functionalities essential for proactive resilience planning. The project’s models demonstrated that optimal PV and storage deployment could improve resilience indices by over 11 percent, with dispatch strategies further enhancing outcomes, confirming both the technical effectiveness and economic feasibility of these approaches. Through its combined emphasis on rigorous modeling, community-focused planning, and community engagement, SAFER advances the state of resilience research while delivering direct benefits to rural communities. The project provides tools, guidelines, and resilience heatmaps that help utilities, local governments, and residents better anticipate disruptions, prioritize investments, and strengthen the capacity to withstand and recover from energy-related hazards. Furthermore, the developed HFG and GNN frameworks are designed for transferability, allowing them to be adapted for resilience planning in other communities with minimal retraining. This inductive learning capability provides a scalable pathway to extend the SAFER project’s impact. Thus, creating a foundation for a nationally applicable model of infrastructure resilience. Additionally, the HFG can also be extended to include other FEMA community lifelines.

14 SOLAR ENERGY↗

Integrated Energy-Water Data for Cross-Sector Resilience

This white paper focuses on the “energy-for-water” domain, addressing the urgent need for integrated, empirical data to support regional management, benchmarking, and research on improving efficiency and developing technologies for water and wastewater management systems. The costs and energy required for the supply, treatment, and distribution of water and wastewater lack a standard data collection mechanism and centralized database or storage infrastructure, limiting data-driven decision-making across interdependent infrastructure systems.

42 ENGINEERING↗

PopGNN: Graph Neural Network-Based Flexible Future Population Forecasting Model

Accurate population forecasts is important to plan critical infrastructure and services, from housing and education to healthcare and transport. However, traditional population prediction studies have only employed traditional machine learning models limited to capture complex spatial interdependencies and patterns. Althogh recently computer vision-based framework was introduced with with promising accuracy, it has critical limitations for real-world planning applications: it function only at fixed spatial resolutions, restricting their use in diverse boundaries such as census tracts, neighborhoods, or administrative zones. Therefore, this study suggests a Graph Neural Network (GNN)-based population prediction framework, called PopGNN. This model recorded remarkable performance compared with state-of-the-art models and traditional baseline models in the grid and administrative boundaries. Furthermore, our framework achieved comparable predictive accuracy to a computer vision-based model in both the South Korea and Tennessee case studies. Consequently, this study is valuable in that a single model can provide accurate population forecasts that address diverse planning demands, ranging from granular grid-level estimates for precise service allocation and facility location planning to aggregate administrative-level forecasts for macro-scale regional policy and resource distribution.

97 MATHEMATICS AND COMPUTING↗

Hurricane Helene: Energy Systems Impact and Situational Insights in East Tennessee

This situational report focuses specifically on energy system performance and interdependencies associated with Hurricane Helene’s impacts across East Tennessee. It does not attempt to identify root causes, evaluate broader emergency response structures, or assess agency effectiveness. Rather, it aims to illuminate how energy disruptions intersected with other lifeline services, particularly water, transportation, and communications, and identify the infrastructural and logistical conditions that shaped those outcomes. Where possible, this report seeks to highlight both constraints and successful practices that emerged during the event.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Grid Architecture Mapping to Understand Transformation (GAMUT): Concept Definition

The electric power system is undergoing significant transformation driven by changes in the generation mix, increasing reliance on information and communication technologies, evolving customer expectations, and a dynamic cyber-physical environment. To address these challenges, substantial investments will be made over the next decade to create a flexible, affordable, secure, reliable, and resilient electric system. In response, the U.S. Department of Energy's Office of Electricity is developing knowledge management tools aimed at systematically documenting technology pilots and demonstration projects. This initiative seeks to improve understanding of operating contexts, planning steps, and integration requirements for innovative grid technologies. The Department of Energy project leverages Grid Architecture principles to collect and organize insights into the interdependencies, requirements, and capabilities of various grid solutions. By employing a systematic approach, the project aims to perform a feasibility study for the development of a software tool that will support stakeholders, including regulators, transmission and distribution system operators, distributed energy resources aggregators, and technology providers. By offering a systematic, software-based framework to document technologies, understand their benefits and impacts, and inform deployment strategies, the proposed Grid Architecture Mapping to Understand Transformation (GAMUT) Tool is intended to reduce costs, enhance decision-making, and facilitate scaling and effective deployment of new technologies. The feasibility study will evaluate the technical and financial viability of the GAMUT Tool, identifying stakeholder needs and assessing risks and mitigation strategies. Ultimately, the GAMUT team aims to develop an initial minimal viable product, followed by staged improvements, to aid in the modernization of the electric grid, contributing to a more sustainable and resilient energy future.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Contextual modeling and Bayesian Optimization for Improved Injection at the Fermilab Booster

The Fermilab accelerator complex delivers high-intensity proton beams to serve the lab’s neutrino, muon, and fixed-target programs. A normal-conducting Linac accelerates H− beam to 400 MeV and injects into the Booster rapid cycling synchrotron via charge exchange, which accelerates protons to 8 GeV. Injection from the Linac into the Booster is a critical area for high-power performance of the Fermilab proton complex. The Booster is a high-intensity proton ring with extreme space-charge forces which necessitates precise control over the beam losses through the acceleration cycle. The main challenge for the reliability of Booster performance is compensating for drifting conditions in the beam from the Linac, which can drift daily in energy by up to O(1) MeV w.r.t. design. Drifts in Linac orbit and energy must be corrected to match the Booster, while simultaneously accommodating interdependent drifts in transverse and longitudinal beam quality. Operationally, compensation for these changes is addressed by manual tuning of the Linac output energy and/or Booster acceptance, which can be inefficient and time-consuming. This works describes contextual Bayesian Optimization for injection tuning that takes into account the state of Linac beam via information from instrumentation in the injection line (Beam position monitors (BPMs), beam loss monitors (BLMs), wire scanners for transverse profiles (WSs)), as well as RF cavity setting parameters from the Linac.

Sharankova, R. [Fermilab] (ORCID:000000027014593X)↗

Coordinated Natural Gas and Electric Planning: Case Studies of Current Approaches and Practices

This paper examines how natural gas and electric utilities across eight U.S. states and two Canadian provinces are beginning to coordinate historically separate planning processes in response to growing system interdependencies, policy mandates, aging infrastructure, and changing customer energy choices. Electricity planning has long relied on robust integrated resource planning frameworks that weigh numerous objectives, risks, and costs. Natural gas planning, on the other hand, is typically less transparent and more narrowly focused on safety and system integrity. As economic, reliability, and policy drivers place new and shared demands on both systems, jurisdictions and utilities are experimenting with approaches such as coordinated forecasting, non pipeline alternatives, and combined planning pilots. A few have issued regulatory or statutory directives for greater data sharing and methodological alignment. Case studies from British Columbia, California, Colorado, Illinois, Massachusetts, Minnesota, New York, Québec, Rhode Island, and Washington illustrate a wide range of approaches to rethinking siloed planning. The paper identifies several common themes across the jurisdictions examined. It provides observations on the methods, processes, and organizational steps that may be needed in the future to address the challenges being faced by states and utilities. Lastly, it identifies some initial steps that states and utilities can consider if they would like to pursue more integrated, cost-effective, policy-aligned energy system planning.

03 NATURAL GAS↗

Best Practices for Grid Communications

As the grid evolves, the communications architecture will need to evolve with it. That architecture affords a structured means by which the evolving complexities of the modern electric grid can be managed. This document provides best practices that can be implemented in the grid of today and evolve towards the grid and grid architecture of the future. The evolving grid and its control communications increasingly rely on commercial communications providers and a variety of technologies, from wireless (e.g., 5G, microwave, Wi-Fi) to wireline (fiber, copper) to radio communications (P25, other repeater-based systems), and all these communications systems rely on electric power. A reliable and resilient grid must account for this complex set of interdependencies in its planning activities, especially those involving restoration and recovery. The participation of all relevant parties in both planning and exercising of plans can prevent unexpected conditions that impede the reliable operation and recovery of the grid. Best practices for grid communications include using a Network Management System to document the operational state, define and monitor baselines, detect changes, and accelerate response to abnormalities. If transitioning from SONET to IP/packet-based systems, translating grid requirements into communications requirements for latency, bandwidth and throughput, IP packet delay variation, packet loss, and availability should inform and drive technology planning and selection as well as that communication system’s Quality of Service (QoS) policies and Service Level Agreements (SLAs). Secure and reliable timing is another key component of a reliable and resilient grid that can operate through adverse events. A trusted internal NTP configuration, an integrated and diverse timing delivery system, optimizing the timing architecture based on the transport technologies of the communications system, and using established standards can deliver the level of timing accuracy required by a range of time-sensitive power system applications.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Report of the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

Scientific computing is undergoing rapid transformation as advances in artificial intelligence, heterogeneous computing, automation, and data-intensive research reshape not only computational tools but also the institutions, workforce models, and collaborative practices that support scientific discovery. This report synthesizes insights from the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing, the second in a three-year series focused on strengthening scientific computing ecosystems through socio-technical co-design. Workshop discussions identified four interdependent strategic themes: software ecosystems for AI-enabled scientific discovery; trust, validation, and traceability; human-AI teaming and paradigm shifts; and workforce, pedagogy, and governance. The report translates these themes into eight priorities for community action spanning shared research infrastructure, trust and traceability, user experience, human-AI teaming, workforce development, cross-sector coordination, stewardship and sustainability, and evaluation of scientific value. Together, these priorities outline directions for building scientific computing ecosystems that remain trustworthy, sustainable, innovative, and resilient as AI assumes a growing role in scientific work.

AI↗

Joint Analysis of the Epidemic Evolution and Human Mobility During the First Wave of COVID-19 in Spain: Retrospective Study

Background The initial wave of the COVID-19 pandemic placed a tremendous strain on health care systems worldwide. To mitigate the spread of the virus, many countries implemented stringent nonpharmaceutical interventions (NPIs), which significantly altered human behavior both before and after their enactment. Despite these efforts, a precise assessment of the impact and efficacy of these NPIs, as well as the extent of human behavioral changes, remained elusive. Objective In this study, we conducted a retrospective analysis of the initial wave of COVID-19 in Spain to better comprehend the influence of NPIs and their interaction with human behavior. Such investigations are vital for devising future mitigation strategies to combat COVID-19 and enhance epidemic preparedness more broadly. Methods We used a combination of national and regional retrospective analyses of pandemic incidence alongside large-scale mobility data to assess the impact and timing of government-implemented NPIs in combating COVID-19. Additionally, we compared these findings with a model-based inference of hospitalizations and fatalities. This model-based approach enabled us to construct counterfactual scenarios that gauged the consequences of delayed initiation of epidemic response measures. Results Our analysis demonstrated that the pre–national lockdown epidemic response, encompassing regional measures and heightened individual awareness, significantly contributed to reducing the disease burden in Spain. The mobility data indicated that people adjusted their behavior in response to the regional epidemiological situation before the nationwide lockdown was implemented. Counterfactual scenarios suggested that without this early epidemic response, there would have been an estimated 45,400 (95% CI 37,400-58,000) fatalities and 182,600 (95% CI 150,400-233,800) hospitalizations compared to the reported figures of 27,800 fatalities and 107,600 hospitalizations, respectively. Conclusions Our findings underscore the significance of self-implemented prevention measures by the population and regional NPIs before the national lockdown in Spain. The study also emphasizes the necessity for prompt and precise data quantification prior to enacting enforced measures. This highlights the critical interplay between NPIs, epidemic progression, and human behavior. This interdependence presents a challenge in predicting the impact of NPIs before they are implemented.

Public, Environmental & Occupational Health↗

Secure Control Regions for Distributed Stochastic Systems with Application to Distributed Energy Resource Dispatch

With the increasing connectedness and interdependence of systems that are stochastic in nature, the issue of how to manage and coordinate them for safe operation has evidently become more important. In many networked system architectures, the system-wide output must be delicately managed, often within a prescribed set of bounds. In this paper, a novel control framework is proposed where the bounds on the outputs are translated into independent bounds on the controllable inputs of each subsystem. The main benefit of this framework is that respecting the individual control bounds suffices to guarantee that the system-wide outputs will remain within safe boundaries. Because the systems are assumed to be stochastic, the bounds on the output are introduced as probabilistic chance constraints. The benefits of this framework are demonstrated by applying it to the control of distributed energy resources in a distribution network where the main goal is to keep the voltage magnitudes within their prescribed bounds. The control bounds are evaluated using real data on an IEEE test system.

chance constrained optimization↗

Emerging Themes and Future Directions of Multi-Sector Nexus Research and Implementation

Water, energy, and food are all essential components of human societies. Collectively, their respective resource systems are interconnected in what is called the “nexus”. There is growing consensus that a holistic understanding of the interdependencies and trade-offs between these sectors and other related systems is critical to solving many of the global challenges they present. While nexus research has grown exponentially since 2011, there is no unified, overarching approach, and the implementation of concepts remains hampered by the lack of clear case studies. Here, we present the results of a collaborative thought exercise involving 75 scientists and summarize them into 10 key recommendations covering: the most critical nexus issues of today, emerging themes, and where future efforts should be directed. We conclude that a nexus community of practice to promote open communication among researchers, to maintain and share standardized datasets, and to develop applied case studies will facilitate transparent comparisons of models and encourage the adoption of nexus approaches in practice.

54 ENVIRONMENTAL SCIENCES↗

Impacts of water scarcity on agricultural production and electricity generation in the Middle East and North Africa

Incorporating the interdependencies between water, energy and food (WEF) within an integrated approach of planning and management could help nations worldwide to address sustainability concerns. This is a topic of great importance for the Middle East and North Africa (MENA) region, where water is a very limited resource. In this study, we develop an analytical framework to analyze the water-energy-food nexus in the MENA region to inform the formulation of integrated strategies for water, energy and food activities. Our approach is based on an integrated assessment model for the MENA region, which explicitly represents WEF sectors within an economic framework, in tandem with a set of relevant scenarios addressing three key dimensions (socioeconomics, climate and water-management). Using this framework, our study analyzes the current and projected status of water resources in the region, and the potential implications for the agriculture and electricity sectors. Our scenarios demonstrate that water scarcity worsens by the end of the 21st century in most MENA countries, mostly due to growing demands. The impacts of growing scarcity on agriculture are significant, with production projected to drop by 60 percent by 2050 in some countries. On the other hand, and to a lesser extent, water-saving technologies and fuel-switching in the power sector play a key role in mitigating the effects of water scarcity on electricity generation in some parts of the MENA region. Our analysis then underscores the need to reduce the dependence of MENA’s agricultural and energy sectors on water, and transition to renewable energies to reduce water scarcity.

54 ENVIRONMENTAL SCIENCES↗

Genomics, Exometabolomics, and Metabolic Probing Reveal Conserved Proteolytic Metabolism of Thermoflexus hugenholtzii and Three Candidate Species From China and Japan

Thermoflexus hugenholtzii JAD2 T , the only cultured representative of the Chloroflexota order Thermoflexales, is abundant in Great Boiling Spring (GBS), NV, United States, and close relatives inhabit geothermal systems globally. However, no defined medium exists for T. hugenholtzii JAD2 T and no single carbon source is known to support its growth, leaving key knowledge gaps in its metabolism and nutritional needs. Here, we report comparative genomic analysis of the draft genome of T. hugenholtzii JAD2 T and eight closely related metagenome-assembled genomes (MAGs) from geothermal sites in China, Japan, and the United States, representing “Candidatus Thermoflexus japonica,” “Candidatus Thermoflexus tengchongensis,” and “Candidatus Thermoflexus sinensis.” Genomics was integrated with targeted exometabolomics and 13 C metabolic probing of T. hugenholtzii. The Thermoflexus genomes each code for complete central carbon metabolic pathways and an unusually high abundance and diversity of peptidases, particularly Metallo- and Serine peptidase families, along with ABC transporters for peptides and some amino acids. The T. hugenholtzii JAD2 T exometabolome provided evidence of extracellular proteolytic activity based on the accumulation of free amino acids. However, several neutral and polar amino acids appear not to be utilized, based on their accumulation in the medium and the lack of annotated transporters. Adenine and adenosine were scavenged, and thymine and nicotinic acid were released, suggesting interdependency with other organisms in situ. Metabolic probing of T. hugenholtzii JAD2 T using 13 C-labeled compounds provided evidence of oxidation of glucose, pyruvate, cysteine, and citrate, and functioning glycolytic, tricarboxylic acid (TCA), and oxidative pentose-phosphate pathways (PPPs). However, differential use of position-specific 13 C-labeled compounds showed that glycolysis and the TCA cycle were uncoupled. Thus, despite the high abundance of Thermoflexus in sediments of some geothermal systems, they appear to be highly focused on chemoorganotrophy, particularly protein degradation, and may interact extensively with other microorganisms in situ.

59 BASIC BIOLOGICAL SCIENCES↗

The Circular Economy Lifecycle Assessment and Visualization Framework: A Case Study of Wind Blade Circularity in Texas

Moving the current linear economy toward circularity is expected to have environmental, economic, and social impacts. Various modeling methods, including economic input-output modeling, life cycle assessment, agent-based modeling, and system dynamics, have been used to examine circular supply chains and analyze their impacts. This work describes the newly developed Circular Economy Lifecycle Assessment and Visualization (CELAVI) framework, which is designed to model how the impacts of supply chains might change as circularity increases. We first establish the framework with a discussion of modeling capabilities that are needed to capture circularity transitions; these capabilities are based on the fact that supply chains moving toward circularity are dynamic and therefore not at steady state, may encompass multiple industrial sectors or other interdependent supply chains and occupy a large spatial area. To demonstrate the capabilities of CELAVI, we present a case study on end-of-life wind turbine blades in the U.S. state of Texas. Our findings show that depending on exact process costs and transportation distances, mechanical recycling could lead to 69% or more of end-of-life turbine blade mass being kept in circulation rather than being landfilled, with only a 7.1% increase in global warming potential over the linear supply chain. We discuss next steps for framework development.

17 WIND ENERGY↗