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At least 19 records

A Quantum-Classical Collaborative Training Architecture Based on Quantum State Fidelity

Recent advancements have highlighted the limitations of current quantum systems, particularly the restricted number of qubits available on near-term quantum devices. This constraint greatly inhibits the range of applications that can leverage quantum computers. Moreover, as the available qubits increase, the computational complexity grows exponentially, posing additional challenges. Consequently, there is an urgent need to use qubits efficiently and mitigate both present limitations and future complexities. To address this, existing quantum applications attempt to integrate classical and quantum systems in a hybrid framework. In this study, we concentrate on quantum deep learning and introduce a collaborative classical-quantum architecture called co-TenQu. The classical component employs a tensor network for compression and feature extraction, enabling higher-dimensional data to be encoded onto logical quantum circuits with limited qubits. On the quantum side, we propose a quantum-state-fidelity-based evaluation function to iteratively train the network through a feedback loop between the two sides. co-TenQu has been implemented and evaluated with both simulators and the IBM-Q platform. Compared to state-of-the-art approaches, co-TenQu enhances a classical deep neural network by up to 41.72% in a fair setting. Additionally, it outperforms other quantum-based methods by up to 1.9 times and achieves similar accuracy while utilizing 70.59% fewer qubits.

42 ENGINEERING↗

Privacy-Aware RAG-Enabled LLMs for Collaborative AI in Organizations

Recent advancements in Large Language Models (LLMs) based on Transformer architectures have significantly improved capabilities in natural language processing and generation. However, deploying LLMs for inter-organizational communication poses challenges, in ensuring privacy and facilitating effective collaboration. This paper introduces a novel decentralized inference meta-agent chatbot that leverages privacy-aware Retrieval-Augmented Generation (RAG)-enabled LLMs for collaborative AI communication across organizations. Built on Microsoft’s Autogen, the platform enables LLMs to autonomously refine responses, enhancing accuracy and relevance. It incorporates advanced hallucination mitigation techniques using Uptrain and a privacy-focused RAG framework that employs synthetic document generation to protect sensitive information. Comprehensive evaluations demonstrate the platform’s effectiveness in maintaining contextual relevance and stringent privacy standards, effectively addressing critical challenges in LLM-enhanced collaborative AI communication. This work represents a significant step toward secure and efficient inter-organizational collaboration using advanced generative AI technologies.

97 - MATHEMATICS AND COMPUTING↗

Artificial Intelligence for Data Center Operations (AIOps): Cooperative Research and Development (Final Report)

High performance computing data centers will increasingly need to rely on automation to keep pace with exascale growth in compute capability and to manage and optimize the data center environment and facility resources. Artificial intelligence and machine learning approaches provide the means to improve HPC data center operational efficiency, by learning historical trends and training models to operate on real-time data collected from both IT and facilities sources. NREL has developed methods of real-time collection, aggregation and streaming of these data in the ESIF HPC Data Center and has collected a significant dataset of relevant metrics across computer systems, racks, environmental, building and utility sources for research into various predictive analytics problems. HPE's Advanced Technology Group (ATG) is doing comprehensive research into exascale monitoring and management for High Performance Computing (HPC) systems (hereinafter HPE's Data Monitoring/ Management Technology). NREL and HPE will collaborate to add Artificial Intelligence (AI) to NREL's real-time data collection/ aggregation/ streaming system and HPE's Data Monitoring/ Management System, with the goal of improving the operational efficiency of NREL's Energy Systems Integration Facility (ESIF) HPC Data Center through data analytics on both historical and real-time data from IT systems and facilities operations. This collaboration will consist of efforts in Data Management, Data Analytics, and AI/ML Optimization for both manual and autonomous intervention in data center operations. This will be a multi-year, multi-staged effort with a goal towards building capabilities for an Advanced Smart Facility, and demonstration of these techniques in the NREL ESIF HPC Data Center.

97 MATHEMATICS AND COMPUTING↗

AI@DOE Interim Executive Report

Interim executive report for DOE’s Office of Science, NNSA, and Applied Energy Offices, in collaboration with the Artificial Intelligence and Technology Office, DOE AI roundtable workshops (December 2021 through February 2022) (“AI@DOE”). These workshops were used to help identify AI research requirements and priorities for the next decade for Department of Energy in developing machine-learning-based prediction and decision-support capabilities that address and anticipate DOE mission challenges. These missions’ challenges for AI include: AI to advance scientific discovery and technological innovation AI to support high consequence decisions while managing risk AI to improve DOE’s responsiveness to national & global issues AI to assist stewardship of the environment and national critical infrastructure These will be addressed in large part through the development and application of new and powerful artificial intelligence and/or machine learning algorithms and strategies. https://web.cvent.com/event/fc3922f8-fc75-4041-a317-f13a1da44f7c/summary?locale=en-US&i=2Wx2tjbStkydRFq_N2whPw

97 MATHEMATICS AND COMPUTING↗

Scalable Data Center Capacity for DOE's AI Prototype: A Rapidly Available Gigawatt Data Center for DOE

The multilaboratory Gigawatt Data Center working group was commissioned to identify approaches to rapidly establish federal data centers with scalable capacities up to 1,000 MW. These state-of-the-art facilities will serve as hubs for interdisciplinary collaboration, industry partnerships, and transformative applications of artificial intelligence. The proposed strategic shift includes facilitating multilaboratory collaboration, prioritizing operational efficiency, expanding public–private partnerships, optimizing investments, ensuring long-term contractual flexibility, supporting open science and secure data enclaves, and exploiting high-speed national networks. Owing to their extensive experience and best practices, the US Department of Energy national laboratories are uniquely positioned to lead this initiative. We recommend conducting a feasibility analysis to rapidly identify the optimal sites for this initiative, and the effort will likely involve private industry for design, construction, financing, and operational integration. We also propose establishing multiple geographically diverse sites to ensure energy resilience, high operational reliability, and a diverse user base, thereby effectively addressing the nation’s critical needs.

42 ENGINEERING↗

Advanced Computing Annual Report 2022

National Renewable Energy Laboratory's (NREL) high-performance computing (HPC), efficient data center operation, and state-of-the-art data visualization powered over 300 clean energy projects in Fiscal Year 2022 (FY22). 555 scientists and engineers utilized HPC resources to assess and integrate data into their research. The report highlights the arrival of new HPC Kestrel in 2023, the contributions of the Insight Center, and researchers looking into bias in artificial intelligence, alongside key research collaborations using advanced computing.

advanced computing↗

Solving tricky quantum optics problems with assistance from large language models

The capabilities of modern artificial intelligence (AI) as a “scientific collaborator” are explored by engaging it with three nuanced problems in quantum optics: state populations in optical pumping, resonant transitions between decaying states (the Burshtein effect), and degenerate mirrorless lasing. Through iterative dialogue, the authors observe that AI models–when prompted and corrected–can reason through complex scenarios, refine their answers, and provide expert-level guidance, closely resembling the interaction with an adept colleague. The findings highlight that AI can democratize access to sophisticated modeling and analysis, shifting the focus in scientific practice from technical mastery to the generation and testing of ideas, and reducing the time for completing research tasks from days to minutes.

74 ATOMIC AND MOLECULAR PHYSICS↗

The First Tri-Lab Workshop on Formal Verification: Capabilities, Challenges, Research Opportunities, and Exemplars

The First Tri-Lab Workshop on Formal Verification was held in Santa Fe, New Mexico, on December 5th, 2023. This workshop gathered staff from Sandia, Los Alamos, and Lawrence Livermore National Laboratories and NASA’s Jet Propulsion Laboratory. This report summarizes and expands on the presentations given and discussion had at this workshop. In this report, we describe the current capabilities and research needs related to formal methods at the NNSA labs. In particular, we identify medium-term and long-term research gaps in programming languages, formalization efforts of complex systems, embedded systems verification, hardware verification, cybersecurity, formal methods usability, workflows, numerical methods, the use of formal methods for artificial intelligence (and its converse, artificial intelligence for formal methods), and collaboration opportunities and considerations on these topics. We conclude with a small number of exemplar research problems related to these topics.

97 MATHEMATICS AND COMPUTING↗

Artificial-intelligence-assisted analysis of 28 Si * → 7⁢𝛼 breakup data

Mid-weight 𝛼-conjugate nuclei are predicted to possess exotic toroid like resonances with high angular momenta. The search for these states in 28 Si* is the main point of two published experimental investigations of the peripheral 28 Si + 12 C reaction by Cao and collaborators and by Hannaman and collaborators. In this work, we develop a novel artificial intelligence (AI) based machine learning method utilizing the Gaussian Mixture Model (GMM) to analyze available experimental and theoretical data. Here, we additionally study the reaction with the Hybrid 𝛼-Cluster (H⁡𝛼⁢C) model. In all the examined data, our results suggest the presence of underlying structure which is close to that predicted for toroidal states.

Breakup reactions↗

FAIR Framework for Physics-Inspired Artificial Intelligence in High Energy Physics (Final Report)

The FAIR4HEP project was a collaboration between Argonne National Laboratory, University of Illinois Urbana-Champaign, Massachusetts Institute of Technology, University of Minnesota, and University of California San Diego funded by the US Department of Energy, Office of Science, Office of Advanced Scientific Research (ASCR) from 2020 to 2024. The primary focus of the FAIR4HEP project was to advance our understanding of the relationship between data and artificial intelligence (AI) models by exploring relationships among them through the development of findable, accessible, interoperable, and reusable (FAIR) frameworks. Using high-energy physics (HEP) as the science driver, this project developed a FAIR framework to advance our understanding of AI, provide new insights to apply AI techniques, and provide an environment where novel approaches to AI can be explored. This final report summarizes the accomplishments of the University of Illinois group.

43 PARTICLE ACCELERATORS↗

AIR Framework for Physics-Inspired Artificial Intelligence in High Energy Physics (Final Report)

The FAIR4HEP project was a collaboration between Argonne National Laboratory, University of Illinois Urbana-Champaign, Massachusetts Institute of Technology, University of Minnesota, and the University of California San Diego funded by the US Department of Energy, Office of Science, Office of Advanced Scientific Research (ASCR) from 2020 to 2023. The primary focus of the FAIR4HEP project was to advance our understanding of the relationship between data and artificial intelligence (AI) models by exploring relationships among them through the development of findable, accessible, interoperable, and reusable (FAIR) frameworks. Using high-energy physics (HEP) as the science driver, this project developed a FAIR framework to advance our understanding of AI, provide new insights to apply AI techniques and provide an environment where novel approaches to AI can be explored. This final report summarizes the accomplishments of the MIT group.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Progress in the development of the community Particle Accelerator Lattice Standard (PALS)

The Particle Accelerator Lattice Standard (PALS) is a community effort to create an open standard to promote lattice information exchange for particle accelerators. PALS development is a community-wide international effort involving accelerator physicists from multiple institutions. While it started as a lattice standard for beam dynamics simulations, it is now being extended to support other particle accelerator activities, in particular accelerator operation. With new accelerators that are becoming more complex, larger collaborations and the increasing imprint of artificial intelligence in all accelerator activities (from design to operation to workforce development), the imperative for a common, standardized accelerator ontology has been transitioning from “nice-to-have” to “must-have”. We will present the status of the project, its relations to other projects, including to two of the particle accelerator projects of the newly announced US DOE Genesis Mission: the Multi-Office Accelerator Team (MOAT) project and the Nuclear physics AI-Ready Accelerator Data (NARAD) project.

Brynes, A. [Science and Technology Facilities Coun↗

Natural Language Processing for Text Based Event Extraction: Identifying Events of Interest Related to Worldwide State-Sponsored Civil Nuclear Power

Beginning in FY20, SRNL was funded by the National Nuclear Security Administration’s Office of Defense Nuclear Non-Proliferation Research and Development to develop a prototype natural language processing/natural language understating machine learning-based modeling and analysis pipeline to extract and forecast events of interest from massive open data sources. The working hypothesis within the approach is that contextual shifts in key words and phrases act as indicators of events of interest over time. Therefore, by identifying points in time where contextual shifts occur, events of interest can be extracted along with explicit and implicit connections of entities and activities. The development of the preliminary prototype pipeline proved successful, meriting further testing of the pipeline on more broad topical domains and in a worldwide data environment. Therefore, SRNL, in collaboration with the Sanghani Center for Artificial Intelligence and Data Analytics at Virginia Tech, have continued development with a test case of identifying events of interest related to worldwide state-sponsored civil nuclear power in open data sources. In the first year of this follow-on effort, the team has curated domain-specific data corpuses using an automated scheme and applied the modeling and analysis pipeline. This robust, focused, and efficient approach consists of an ensemble of analyses applied to time dependent word embedding models that are trained on the data corpuses. In this report, the team has demonstrated the capability of the existing pipeline (as development has continued in parallel) by exploring several specific case-studies centered around Rosatom’s international activities regarding the planning, construction, operation, and/or shutdown of nuclear reactors. A basic timeline events has been generated by manually cataloging known “milestone” events that have occurred at reactors in Turkey, Finland, Hungary, and Egypt and compared with the output of the modeling pipeline. In this approach, the team has characterized the lead time using the prototype pipeline, as well as the ability to capture relevant information, which proved 100% successful. A deep dive example of the Akkuyu reactor (Turkey) is presented that shows the breadth of information that can be captured using the approach. In this case study, events were extracted pertaining to the planning/construction of Akkuyu including protests from the population, information campaigns in response to the protests, forged regulatory documents and lawsuits, budgetary/shareholder information, geopolitical tensions, and the various construction milestones. This has demonstrated the pipeline’s utility as a research aid or real-time event extraction tool, where summary-level information and detailed text extractions from millions of articles or Tweets across long time periods can be generated with significantly less effort than current techniques.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Regression Analysis with the Directed Infusion of Data

Integrating artificial intelligence and machine learning tools into industry necessitates large-scale collaborative efforts that ensure the robust and accurate execution of downstream analytics such as time series prediction, uncertainty quantification, grid optimization, and condition monitoring. However, concerns related to data privacy pervade the nuclear industry due to the proprietary nature of its data and the possibility of data leakage. Legacy techniques such as encryption often require the explicit transmission of data to trustworthy parties, thereby inviting data leakage concerns. The ideal collaboration scenario avoids the explicit dissemination of data/code while maintaining experimental fidelity, which is currently accomplished using various techniques such as trusted execution environments, homomorphic encryption, differential privacy, and multimatrix masking. These techniques, however, often necessitate a trade-off between trust, efficiency, and utility. This article extends a previously proposed technique called the directed infusion of data (DIOD) that ensures data privacy, allows for scalable obfuscation, and combats the risk of data leakage without compromising utility. The experiments discussed in this article examine a regression-type scenario using DIOD with the goal of preserving the inferential link between two variables. Using the point-kinetics equations, regression experiments compare the performance of a model trained using the original data to that of a model trained using the obfuscated data, which produced identical results. Our claim is further strengthened by an information theoretic proof and experiment, which showed that the inferential content between variables remains the same after obfuscation, thereby avoiding the required communication of the proprietary data.

47 - OTHER INSTRUMENTATION↗

Ecosystems for Scientific Computing in the Age of AI

Scientific computing is at an inflection point. Artificial intelligence (AI) is reshaping how scientific software is developed, how teams collaborate, how projects are governed, and how the next generation is trained. Drawing on insights from a 2025 workshop report, this article argues that the future of discovery will depend on agile, robust ecosystems built through socio-technical co-design—the intentional integration of technical and human systems. This perspective is essential for ensuring that future scientific computing remains trustworthy, sustainable, and scalable. It combines advances in AI, high-performance computing, and software with new models for cross-disciplinary collaboration, education, and workforce development. Key recommendations include building modular, trustworthy AI-enabled software ecosystems; enabling teams to integrate AI into scientific workflows while preserving human creativity, integrity, and rigor; and developing adaptive training pathways that keep pace with rapid technological change. By sharing these perspectives, we hope to stimulate broader community dialogue and encourage coordinated action.

AI↗

Neuroevolution Application to Collaborative and Heuristics-Based Connected and Autonomous Vehicle Cohort Simulation at Uncontrolled Intersection

Artificial intelligence is gaining tremendous attractiveness and showing great success in solving various problems, such as simplifying optimal control derivation. This work focuses on the application of Neuroevolution to the control of Connected and Autonomous Vehicle (CAV) cohorts operating at uncontrolled intersections. The proposed method implementation’s simplicity, thanks to the inclusion of heuristics and effective real-time performance are demonstrated. The resulting architecture achieves nearly ideal operating conditions in keeping the average speeds close to the speed limit. It achieves twice as high mean speed throughput as a controlled intersection, hence enabling lower travel time and mitigating energy inefficiencies from stop-and-go vehicle dynamics. Low deviation from the road speed limit is hence continuously sustained for cohorts of at most 50 m long. This limitation can be mitigated with additional lanes that the cohorts can split into. The concept also allows the testing and implementation of fast-turning lanes by simply replicating and reconnecting the control architecture at each new road crossing, enabling high scalability for complex road network analysis. The controller is also successfully validated within a high-fidelity vehicle dynamic environment, showing its potential for driverless vehicle control in addition to offering a new traffic control simulation model for future autonomous operation studies.

Jacquelin, Frederic (ORCID:0000000183154344)↗

Multi-agent AI collaboration for digital twin development and assessment

Developing a digital twin (DT) model involves different steps that encompass formulating requirements, model development, implementation, and assessment with respect to real applications. Human expertise is required to coordinate and implement different steps in the DT development and assessment process. However, certain parts of this process can be automated using artificial intelligence (AI) agents for efficient workflow development. In this work, we test and analyze a multiagent AI collaboration with humans in the loop to automate different elements of the DT development and assessment process. To implement the workflow for multiagent AI DT development and assessment, we use Autogen, a multiagent framework developed by Microsoft. Autogen offers a modular and flexible framework for configuring and designing task-specific multiagent workflows. In this framework, large language models (LLMs) form the core intelligence of the AI agents where the quality and performance of the automated element is governed by the inherent capabilities and knowledge base of the LLM. We use retrieval augmented generation to supplement the LLM with relevant domain-specific information for DT requirement formulation. We illustrate this multiagent workflow using a case study on a thermal energy storage system, focusing on how AI agents can collaborate with humans to expedite and optimize different elements of DT development and assessment process.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Methodology for Good Machine Learning with Multi‐Omics Data

In 2020, Novartis Pharmaceuticals Corporation and the U.S. Food and Drug Administration (FDA) started a 4‐year scientific collaboration to approach complex new data modalities and advanced analytics. The scientific question was to find novel radio‐genomics‐based prognostic and predictive factors for HR+/HER− metastatic breast cancer under a Research Collaboration Agreement. This collaboration has been providing valuable insights to help successfully implement future scientific projects, particularly using artificial intelligence and machine learning. This tutorial aims to provide tangible guidelines for a multi‐omics project that includes multidisciplinary expert teams, spanning across different institutions. We cover key ideas, such as “maintaining effective communication” and “following good data science practices,” followed by the four steps of exploratory projects, namely (1) plan, (2) design, (3) develop, and (4) disseminate. We break each step into smaller concepts with strategies for implementation and provide illustrations from our collaboration to further give the readers actionable guidance.

Pharmacology & Pharmacy↗