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At least 73 records · Page 4

Adiabatic quantum support vector machines

Adiabatic quantum computers can solve difficult optimization problems (e.g., the quadratic unconstrained binary optimization problem), and they seem well suited to train machine learning models. In this paper, we describe an adiabatic quantum approach for training support vector machines. We show that the time complexity of our quantum approach is an order of magnitude better than the classical approach. Next, we compare the test accuracy of our quantum approach against a classical approach that uses the Scikit-learn library in Python across five benchmark datasets (Iris, Wisconsin Breast Cancer (WBC), Wine, Digits, and Lambeq). We show that our quantum approach obtains accuracies on par with the classical approach. Finally, we perform a scalability study in which we compute the total training times of the quantum approach and the classical approach with an increasing number of features and an increasing number of data points in the training dataset. In conclusion, our scalability results show that the quantum approach obtains a 3.5–4.5x speedup over the classical approach on datasets with many (millions of) features.

Computational Complexity

Multi-Objective design of interlocking metasurfaces using conditional diffusion models

Unit cell design remains a major challenge for interlocking metasurfaces, a promising joining technology for dissimilar materials, due to the complex, competing, multivariate design space and the need for rapid adaptation to varying performance requirements. This study explores Conditional Diffusion Models as a design optimization tool for interlocking metasurfaces. Given the complex, competing, multivariate design space for interlocking metasurfaces, unit cell design remains a major challenge for this joining technology. We trained a conditional diffusion model on 25,000 finite element analysis-simulated interlocking metasurface unit cells to generate designs with tailored thermo-mechanical properties (tensile strength, shear strength, and thermal conductivity) based on specified performance criteria. The model demonstrated a success rate of approximately 72 % in producing designs that met specified property bounds. The conditional diffusion model generated both thermally resistive and conductive designs, revealing clear trends in design characteristics: taller, dendritic structures were advantageous for tensile loads, while shorter, robust designs excelled in shear applications. Our findings indicate that the model's performance is more influenced by the breadth of the design space than by the quantity of training data, highlighting the importance of expansive design domains for generating innovative solutions. This work establishes conditional diffusion models as a highly efficient and adaptable tool for rapid interlocking metasurface unit cell design, paving the way for advancements in multi-material joining technologies, as well as highlighting the justification to leverage conditional diffusion models as design tools across complex design domains.

Conditional diffusion models

Case Study: Leveraging GenAI to Build AI-based Surrogates and Regressors for Modeling Radio Frequency Heating in Fusion Energy Science

This work presents a detailed case study on using Generative AI (GenAI) to develop AI surrogates for simulation models in fusion energy research. The scope includes the methodology, implementation, and results of using GenAI to assist in model development and optimization, comparing these results with previous manually developed models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Rapid data acquisition and machine learning-assisted composition design of functionally graded alloys via wire arc additive manufacturing

Abstract The lack of high-quality datasets in materials science hinders artificial intelligence (AI)-driven alloy design. To address this challenge, wire arc additive manufacturing (WAAM) was employed to fabricate graded alloys, generating extensive data for machine learning (ML)-assisted property prediction. ML models were developed using high-throughput experiments, computational models, and genetic algorithm to optimize feature selection, successfully predicting hardness and porosity. The ML model demonstrated its efficacy by designing a gradient alloy with enhanced properties. However, scaling up revealed uncertainties in tensile property and porosity due to differences in size and thermal conditions between the designed alloy build and the gradient print used to construct the ML model. This underscores the need for uncertainty quantification and process optimization in WAAM-driven alloy design. Our work advances AI-integrated additive manufacturing, offering a rapid approach to exploring process–structure–property relationships and accelerating materials development.

Wang, Xin

Active learning path-dependent properties using a cloud-based materials acceleration platform

Solid state materials are central to many modern technologies in which a given material may be exposed to a variety of environments. The material properties often vary with the sequence of environments in an irreversible manner, resulting in a quintessential path-dependency in experimental observables. While sequential learning techniques have been effectively deployed for accelerating learning of state properties of materials, they often use a consistent environment path in all experiments. To elevate such techniques for making optimal decisions in experimental investigations of path-dependent properties, we introduce an iterated expected information gain acquisition function that optimizes over entire experimental trajectories. This approach is implemented within a cloud-based Materials Acceleration Platform architecture utilizing an event-driven stateful broker coupled with remote HELAO (Hierarchical Experimental Laboratory Automation and Orchestration) instances and an AI science manager. The platform's efficacy was demonstrated through a case study optimizing multi-step spectro-electrochemical experiments to identify optically stable potential windows in (Co–Ni–Sb)O z metal oxides. The system successfully integrated AI-driven experiment design, remote laboratory automation, and cloud-based data infrastructure, validating the platform's capability for managing complex, adaptive, path-dependent workflows in materials discovery.

Guevarra, Dan [California Institute of Technology

AI-assisted rapid crystal structure generation towards a target local environment

In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy minimization methods. Emerging artificial intelligence (AI) generative models have shown great promise in rapidly generating realistic crystals, but they typically handle only a few tens of atoms per unit cell. To overcome this limitation, we introduce a symmetry-informed approach, the Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal). Our method generates initial structures using AI models trained on an augmented dataset, and then optimizes them using structure descriptors rather than energy-based optimization. We demonstrate its effectiveness by expanding from 25 known low-energy sp2 carbon allotropes to over 1700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and battery materials.

Ridwan, Osman Goni [University of North Carolina a

Transforming Energy Through Computational Excellence: A View From NREL

At the National Renewable Energy Laboratory (NREL)—a U.S. Department of Energy laboratory—computational science, high-performance computing, applied mathematics, advanced computer science, visualization, and data play a pivotal role in advancing energy abundance, affordability, security, and reliability. From fundamental scientifc discovery to systems engineering and analysis, NREL researchers tackle market-relevant challenges to develop solutions for an independent energy system that is reliable, resilient and secure. Collaborative partnerships with industry, government, and academia ensure that our research remains cutting edge, impactful, applicable, and aligned with real-world energy needs. This special issue of Computing in Science & Engineering highlights exemplary NREL projects where computational tools and methodologies drive discovery and accelerate innovation in scalable and integrated energy systems. The featured articles explore the role of computational modeling, high-performance computing, generative AI, and adaptive computing in advancing independent energy solutions, optimizing sustainability research, and enhancing decision-making for energy solutions using a broad mix of energy technologies. Here, these contributions demonstrate how NREL’s computational research bridges the gap between theoretical advancements and practical implementation, emphasizing interdisciplinary collaboration and a commitment to innovation, with a focus on translating computational excellence into real-world impact, thus accelerate progress toward national energy goals. By showcasing cutting-edge research at the intersection of computational science and energy systems, this issue aims to inspire and inform researchers, practitioners, and policymakers dedicated to shaping a more reliable energy future.

97 MATHEMATICS AND COMPUTING

Poster: Responsible Adoption of Artificial Intelligence (AI) in Electric Grid Operations

The rapid integration of artificial intelligence (AI) in the utility transmission and distribution (T&D) sector is revolutionizing traditional grid management practices. As utilities encounter complexities from evolving consumer behaviors and energy integration, AI becomes a critical solution for enhancing grid monitoring, fault detection, and operational optimization. However, increased reliance on interconnected technologies introduces significant cybersecurity risks, regulatory compliance challenges, and human factors concerns. This study proposes a strategic, responsible and consequence-driven approach to AI implementation, examining the dual nature of AI adoption by highlighting its transformative benefits for utilities and associated risks. It provides utilities with a framework for evaluating AI integration, enabling them to navigate challenges and capitalize on opportunities to achieve greater reliability, efficiency, and resilience in an increasingly complex energy landscape.

24 - POWER TRANSMISSION AND DISTRIBUTION

AI-assisted detector design for the EIC (AID(2)E)

Artificial Intelligence is poised to transform the design of complex, large-scale detectors like ePIC at the future Electron Ion Collider. Featuring a central detector with additional detecting systems in the far forward and far backward regions, the ePIC experiment incorporates numerous design parameters and objectives, including performance, physics reach, and cost, constrained by mechanical and geometric limits. This project aims to develop a scalable, distributed AI-assisted detector design for the EIC (AID(2)E), employing state-of-the-art multiobjective optimization to tackle complex designs. Supported by the ePIC software stack and using G EANT 4 simulations, our approach benefits from transparent parameterization and advanced AI features. The workflow leverages the PanDA and iDDS systems, used in major experiments such as ATLAS at CERN LHC, the Rubin Observatory, and sPHENIX at RHIC, to manage the compute intensive demands of ePIC detector simulations. Tailored enhancements to the PanDA system focus on usability, scalability, automation, and monitoring. Ultimately, this project aims to establish a robust design capability, apply a distributed AI-assisted workflow to the ePIC detector, and extend its applications to the design of the second detector (Detector-2) in the EIC, as well as to calibration and alignment tasks. Additionally, we are developing advanced data science tools to efficiently navigate the complex, multidimensional trade-offs identified through this optimization process.

97 MATHEMATICS AND COMPUTING

Learning error distribution kernel‐enhanced neural network methodology for multi‐intersection signal control optimization

Traffic congestion has substantially induced significant mobility and energy inefficiency. Many research challenges are identified in traffic signal control and management associated with artificial intelligence (AI)-based models. For example, developing AI-driven dynamic traffic system models that accurately capture high-resolution traffic attributes and formulate robust control algorithms for traffic signal optimization is difficult. Additionally, uncertainties in traffic system modeling and control processes can further complicate traffic signal system controllability. To partially address these challenges, this study presents a novel, hybrid neural network model enhanced with a probability density function kernel shaping technique to formulate traffic system dynamics better and improve comprehensive traffic network modeling and control. The numerical experimental tests were conducted, and the results demonstrate that the proposed control approach outperforms the baseline control strategies and reduces overall average delays by 11.64% on average. By leveraging the capabilities of this innovative model, this study aims to address major challenges related to traffic congestion and energy inefficiency toward more effective and adaptable AI-based traffic control systems.

Wang, Hong [Oak Ridge National Laboratory (ORNL),

Advances in relaxation and memory effects of magnetic nanoparticles for biomedical applications

Functionalized magnetic nanoparticles are pivotal in magnetic resonance imaging, computed tomography, controlled drug delivery, and hyperthermia treatments due to their exceptional magnetic relaxation and functional properties. The magnetic core composition and structure significantly affects the complex magnetic properties of these nanoparticles necessitating a thorough examination of magnetism fundamentals related to these systems. One important aspect is the ability of magnetic nanoparticles to retain previous magnetic state configurations known as memory effect, primarily governed by domain structure and magnetic anisotropy. Despite its relevance to advanced applications, comprehensive studies on magnetic relaxation and memory effects remain limited. Here, the present review aims to bridge this gap by investigating relaxation mechanisms, synthesis strategies, and applications, fostering further innovation. It investigates the memory effects and their dependence on particle composition and morphology along with key synthesis techniques for large-scale production in industrial adoption. Structured into focused sections on magnetic properties and their influence on biomedical and technological applications, this review provides essential insights into memory effects, magneto-relaxation mechanisms, influencing factors, and both experimental and theoretical methodologies. It also delves into computational modelling and AI-driven design, which are revolutionizing the prediction, discovery, and optimization of materials with tailored properties.

36 MATERIALS SCIENCE

Lithium–Sulfur Batteries Enabled by Fluorine-Free Electrolytes with a Compressed Solvation Structure

In this paper, a fluorine-free aromatic cosolvent strategy is presented to regulate electrolyte solvation chemistry in Li-S batteries with sulfurized polyacrylonitrile (SPAN) cathodes. Assisted by the Uni-ELF AI tool and experimental validation, toluene is identified as an optimal weakly solvating cosolvent. Its incorporation compresses the Li⁺ solvation sheath and induces an anion-dominated solvation structure, thereby enhancing interfacial ion transport and sulfur redox kinetics through controlled π-π interactions with polysulfides. Consequently, Li || Li symmetric cells exhibit stable cycling for over 1,000 cycles at a current density of 1 mA cm⁻². Meanwhile, Li-S cells employing high-loading SPAN cathodes retain more than 75% of their initial capacity after 250 cycles at -10 °C. Additionally, a practical pouch cell with high SPAN loading and a low electrolyte-to-SPAN ratio of 3 µL mg⁻¹ delivers an initial capacity of around 600 mAh gSPAN⁻¹, underscoring the potential of fluorine-free electrolytes for practical metal-sulfur batteries.

25 ENERGY STORAGE

Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics: A DOE-NIH Joint Workshop Executive Summary

The DOE-NIH Joint Workshop on Computational Modeling to Advance Novel Medical Isotopes for Radiotheranostics, held on September 27, 2024, brought together experts from government, academia, and industry to address critical challenges in radionuclide production and clinical translation. Here, the workshop emphasized interdisciplinary collaboration, particularly between the Department of Energy (DOE) and the National Institutes of Health (NIH), to strengthen the domestic isotope supply, streamline regulatory pathways, and further integrate computational tools into radiopharmaceutical therapy (RPT). Key discussions explored the role of AI-driven modeling, machine learning, and digital twin technologies in optimizing dosimetry, dynamically personalizing treatments, and reducing time to clinical adoption. Advances in predictive computational modeling were highlighted as essential for improving radionuclide yield, purity, and synthesis efficiency. Regulatory considerations and equitable access were central themes, with participants advocating for harmonized global standards, adaptive trial designs, and expanded infrastructure for clinical implementation. DOE computational and production infrastructure was emphasized. Future priorities identified include increased investment in radionuclide production infrastructure, expanded workforce development in radiopharmaceutical sciences and computational modeling, and the creation of robust public-private partnerships. The workshop concluded that continued strategic collaboration and sustained resources will be vital for advancing next-generation radiotheranostics, ensuring safe and effective therapies accessible to all patients.

digital twins

Alchemy: A Model-Based Approach for 2D to 3D Autonomous Nuclear System Design

Engineering design of nuclear power plant (NPP) piping and equipment systems frequently bypasses crucial 2D system planning, instead moving straight to 3D modeling. This often leads to designs that exceed building envelope constraints, forcing expensive and time-consuming redesigns. When 2D modeling is employed, it typically involves labor-intensive manual workflows that convert 2D drawings into 3D models, resulting in inefficiencies and errors across design iterations. These workflows further suffer from poor software interoperability and dependence on proprietary software ecosystems, thereby contributing to schedule delays and cost overruns. This paper presents Alchemy, an autonomous framework that transforms 2D system definitions into Industry Foundation Classes (IFC)-compliant 3D building information models (BIMs) for expediting nuclear facility design at the conceptual preliminary phase. Using a model-based approach, the framework treats the 2D system diagram as the central reference model employed to automatically generate all subsequent outputs, ensuring consistency between the system definition and the resulting physical design. A web-based interface enables engineers to define hierarchical system topologies including associated equipment, geometric properties, and connectivity requirements. A two-phase equipment layout optimization algorithm automatically computes collision-free spatial configurations within predefined building envelopes. An artificial intelligence (AI)-assisted pipe routing module then generates orthogonal, collision-free routing paths, allowing the user to select either an A* search-based method or an Ant Colony Optimization (ACO)-based method. All outputs are authored natively in IFC format, relying on open-source technologies and standardized formats in order to ensure extensibility and eliminate proprietary software dependencies. The proposed framework is validated on two representative pressurized-water reactor (PWR)-based case studies, for which it autonomously generates IFC-compliant 3D models in minutes, drastically reducing workflows that typically require hours of manual effort. The generated model demonstrates topologically correct equipment placement, physically plausible spatial relationships, and collision-free pipe routing consistent with known PWR loop configurations. This work represents a foundational step toward digital engineering for nuclear facility preliminary design, with future ongoing development targeting design code compliance and expanded system complexity.

97 - MATHEMATICS AND COMPUTING

Towards Agentic AI on Particle Accelerators

As particle accelerators grow in complexity, traditional control methods face increasing challenges in achieving optimal performance. This paper envisions a paradigm shift: a decentralized multi-agent framework for accelerator control, powered by Large Language Models (LLMs) and distributed among autonomous agents. We present a proposition of a self-improving decentralized system where intelligent agents handle high-level tasks and communication and each agent is specialized control individual accelerator components. This approach raises some questions: What are the future applications of AI in particle accelerators? How can we implement an autonomous complex system such as a particle accelerator where agents gradually improve through experience and human feedback? What are the implications of integrating a human-in-the-loop component for labeling operational data and providing expert guidance? We show two examples, where we demonstrate viability of such architecture.

43 PARTICLE ACCELERATORS

Optimizing Deep Learning Models for Climate-Related Natural Disaster Detection from UAV Images and Remote Sensing Data

This research study utilized artificial intelligence (AI) to detect natural disasters from aerial images. Flooding and desertification were two natural disasters taken into consideration. The Climate Change Dataset was created by compiling various open-access data sources. This dataset contains 6334 aerial images from UAV (unmanned aerial vehicles) images and satellite images. The Climate Change Dataset was then used to train Deep Learning (DL) models to identify natural disasters. Four different Machine Learning (ML) models were used: convolutional neural network (CNN), DenseNet201, VGG16, and ResNet50. These ML models were trained on our Climate Change Dataset so that their performance could be compared. DenseNet201 was chosen for optimization. All four ML models performed well. DenseNet201 and ResNet50 achieved the highest testing accuracies of 99.37% and 99.21%, respectively. This research project demonstrates the potential of AI to address environmental challenges, such as climate change-related natural disasters. This study’s approach is novel by creating a new dataset, optimizing an ML model, cross-validating, and presenting desertification as one of our natural disasters for DL detection. Three categories were used (Flooded, Desert, Neither). Our study relates to AI for Climate Change and Environmental Sustainability. Drone emergency response would be a practical application for our research project.

AI

Electrolyte Design for Fast‐Charging Lithium‐Based Batteries

Fast charging is essential for the widespread adoption of lithium (Li)-ion batteries, but it is fundamentally limited by sluggish interfacial kinetics, Li plating, and electrolyte instability at high current densities. Over the past decade, electrolyte engineering has emerged as a key strategy to address these challenges. This review summarizes the development of fast-charging electrolytes over the past ten years and outlines a design framework. Electrolyte formulations are first deconstructed into their main components—solvents, salts, and functional additives—and representative strategies for tuning solvation structure and interphase chemistry are discussed to suppress Li plating and improve interfacial kinetics. The discussion then extends to advanced electrolyte systems, particularly localized high-concentration electrolytes (LHCEs), and their compatibility with different anode chemistries. Advanced characterization techniques are also summarized and categorized based on destructiveness, spatial and temporal resolution, quantitative analysis, and the chemical species or processes probed across multiple length scales. Recent progress in AI-enabled electrolyte discovery and battery management system (BMS) strategies for optimized fast-charging protocols is further highlighted. Finally, perspectives are presented on translating electrolyte innovations from academic research to practical applications, with emphasis on cell format, realistic operating conditions, and manufacturability.

25 ENERGY STORAGE

ChatBLAS: The First AI-Generated and Portable BLAS Library

We present ChatBLAS, the first AI-generated and portable Basic Linear Algebra Subprograms (BLAS) library on different CPU/GPU configurations. The purpose of this study is (i) to evaluate the capabilities of current large language models (LLMs) to generate a portable and HPC library for BLAS operations and (ii) to define the fundamental practices and criteria to interact with LLMs for HPC targets to elevate the trustworthiness and performance levels of the AI-generated HPC codes. The generated C/C++ codes must be highly optimized using device-specific solutions to reach high levels of performance. Additionally, these codes are very algorithm-dependent, thereby adding an extra dimension of complexity to this study. We used OpenAI’s LLM ChatGPT and focused on vector-vector BLAS level-1 operations. ChatBLAS can generate functional and correct codes, achieving high-trustworthiness levels, and can compete or even provide better performance against vendor libraries.

Valero Lara, Pedro