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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

AI-Powered Knowledge Graphs for Neuromorphic and Energy-Efficient Computing

The surge in scientific literature obscures breakthroughs and hinders the discovery of new research paths. We propose an artificial intelligence (AI) powered framework using large language models (LLMs) and knowledge graphs (KGs) to automate parts of scientific discovery, focusing on energy-efficient AI circuits. Our hybrid approach combines LLMs, structured data, and ontology-based reasoning to construct a comprehensive knowledge graph that integrates insights across computational neuroscience, spiking neuron models, learning rules, architectural motifs, and neuromorphic device technologies. This multi-domain representation enables the generation of hypotheses that connect biological function with implementable, energy-efficient hardware architectures. Using KG embeddings and graph neural networks, the framework generates hypotheses for novel circuits, validates them through optimization on exascale HPC systems, and with tools like SuperNeuro and Fugu, the most promising designs will be prototyped in hardware. This open-source system aims to accelerate discoveries and bridging neuroscience with hardware innovation, drive collaboration, and unlock new opportunities in low-power AI computing.

Gautam, Ashish [ORNL]↗
DOE OSTI2025

Emulation of Synaptic Plasticity in WO 3 ‐Based Ion‐Gated Transistors

Neuromorphic systems, inspired by the human brain, promise significant advancements in computational efficiency and power consumption by integrating processing and memory functions, thereby addressing the von Neumann bottleneck. This paper explores the synaptic plasticity of a WO3-based ion-gated transistor (IGT) in [EMIM][TFSI] and a 0.1 mol L −1 LiTFSI in [EMIM][TFSI] for neuromorphic computing applications. Cyclic voltammetry (CV), transistor characteristics, and atomic force microscopy (AFM) force–distance (FD) profiling analyses reveal that Li + brings about ion intercalation, together with higher mobility and conductance, and slower response time (τ). WO 3 IGTs exhibit spike amplitude-dependent plasticity (SADP), spike number-dependent plasticity (SNDP), spike duration-dependent plasticity (SDDP), frequency-dependent plasticity (FDP), and paired-pulse facilitation (PPF), which are all crucial for mimicking biological synaptic functions and understanding how to achieve different types of plasticity in the same IGT. The findings underscore the importance of selecting the appropriate ionic medium to optimize the performance of synaptic transistors, enabling the development of neuromorphic systems capable of adaptive learning and real-time processing, which are essential for applications in artificial intelligence (AI).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Autonomous Flow Electrochemistry for Accelerated Catalyst Discovery

Our objective is to develop an Autonomous Chemical Experimentation (ACE) platform that accelerates discovery of new catalytic transformations and other energy-relevant chemical reactions and processes. We intentionally designed ACE to be highly modular, both with respect to its rapid deployment to different chemistries and experimental workflows as well as incorporation of a wide range of different AI algorithms. In addition to the development of the core software architecture, initial efforts were made to incorporate Large Language Models to provide human-interpretable reasoning of the optimizer’s actions, and to develop a user-friendly graphical interface for experimental researchers. ACE was demonstrated using a flow electrocatalysis platform containing an inline FTIR spectrometer for real-time analysis and quantification of the reaction outcome. Human-in-the-loop experiments were performed in which a human researcher conducted an experiment using electrode potentials suggested by ACE, then fed the spectral data back to ACE for decision making. After confirming the successful function of the optimizer, efforts were next directed to automation of the hardware and performed full autonomy tests using three reactions: catalytic oxidation of formate, catalytic oxidation of cyclohexanol, and oxidation of hydroquinone. These studies confirm that ACE can close the loop between reaction execution, analysis, and optimization. They also reveal that more improved product detection methods will be essential for ACE to make well-informed decisions for reactions with low conversions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A Survey on the Expanding Scope and Interdisciplinary Opportunities for Processing-in-Memory Techniques

Processing-in-Memory (PIM) is emerging as a practical path to overcome the limitations of traditional von Neumann architectures. At its core, PIM systems implement computing primitives such as logic operations and multiply-accumulate acceleration through compute-in-memory, near-memory processing, or hybrid designs. The role of memory cells varies widely across technologies, acting as inputs, outputs, or analog accumulators through bit-lines and sense amplifiers. This diversity creates trade-offs in precision, bandwidth, latency, and programmability, making it difficult to build a unified understanding on the progress of the field. In this survey, we organize recent advances of PIM into three areas. First, we discuss the progress on the architectural optimizations of PIM and its integration with both DRAM and emerging non-volatile memories. Second, we examine how PIM is being used to accelerate key computing domains, including generative AI workloads and high-performance kernels, along with new approaches. Third, we highlight the growing adoption of PIM in computational sciences, where it is being applied to solve interdisciplinary problems such as genome analysis, mRNA quantification, mass spectrometry, quantum circuit simulation, wave modeling, and secure computation. Finally, we synthesize the major challenges that continue to slow PIM adoption, including manufacturing constraints, power delivery, thermal reliability, data consistency, runtime and memory-management coordination, and the difficulty of building portable software abstractions without sacrificing commercial viability. This work provides an updated, structured perspective on PIM’s potential across computing and computational sciences and the barriers that must be solved for it to reach its full impact.

Asifuzzaman, Kazi [Oak Ridge National Laboratory (↗
DOE OSTI2026

Advanced Data Center Energy Opportunities: Cloud and Infrastructure CoP - Data Center Energy and Efficiency with AI Adoption

The NLR portion of the "Cloud & Infrastructure CoP - Data Center Energy and Efficiency with AI Adoption" web meeting will cover data center locations, energy use and load growth, best practices, performance metrics, transition to direct liquid cooled data center equipment, and NLR's approach to optimizing data center.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Digital Twin + AI: Control Room of the Future

A digital twin enhances power grid control room operations by providing real-time monitoring, predictive insights, simulation capabilities, remote control, training opportunities, data integration, and decision support. This technology empowers control room operators to effectively manage the grid, optimize performance, and ensure reliable and efficient energy distribution.

control room of the future↗
DOE OSTI2024

Advanced Data Science Model for Detecting Intelligent Malware

This study focused on developing a robust artificial intelligence (AI) model capable of detecting and characterizing advanced malware in Internet of Things (IoT) devices using network data. By analyzing network traffic with various machine learning (ML) models, our AI model can identify and characterize malicious activities to significantly improve malware detection accuracy and reliability as compared to traditional methods. The developed AI/ML model was trained using network data from IoT devices, leveraging classifiers such as Random Forest, Gradient Boosting, AdaBoost, and others to optimize detection performance. This project demonstrates a scalable framework for real-time malware detection and characterization in IoT networks, capable of identifying infected devices and facilitating the necessary steps to remove or isolate them, thereby preventing further infections. Although digital twin (DT) integration is not yet implemented in the current model, it represents a promising future enhancement. By creating a virtual replica of physical IoT devices, DT technology would allow for real-time monitoring and analysis without directly accessing operational technology, thus reducing the risk of compromising or reducing the performance of actual devices. This integration would further enhance the security of IoT ecosystems, combining AI technology to better flag and detect indications of malware-infected devices within a nuclear system environment.

42 ENGINEERING↗
DOE OSTI2025

A deep learning and finite element approach for exploration of inverse structure–property designs of lightweight hybrid composites

Hybrid composites have important applications, such as high-performance and lightweight materials in aerospace and automotive industries. Hybrid composites utilize the synergy of diverse fillers to achieve desired material properties, but usually have more complicated microstructures. While topology optimization can optimize a particular property, designing hybrid composites for customized mechanical performances, e.g. full-range stress–strain curve, remains challenging. Here, a computational framework that integrated finite element analysis (FEA) and artificial intelligence (AI) methods of Conditional Generative Adversarial Networks (cGAN) deep learning and transfer learning was developed to establish inverse structure–property relationships and design tailor-made hybrid composites. Based on FEA-generated datasets of hybrid fiber-particle–matrix microstructures and their corresponding full-range stress–strain curves, a cGAN architecture was trained to generate tailored microstructures and establish structure–property relationships. Similarity in microstructural features and well-matched stress–strain curves based on the AI-generated composites were achieved. In conclusion, transfer learning was used to expand the pre-trained model for designing different materials systems.

Hybrid composites↗
DOE OSTI2024

Machine Learning-Enabled Image Classification for Automated Electron Microscopy

Abstract Traditionally, materials discovery has been driven more by evidence and intuition than by systematic design. However, the advent of “big data” and an exponential increase in computational power have reshaped the landscape. Today, we use simulations, artificial intelligence (AI), and machine learning (ML) to predict materials characteristics, which dramatically accelerates the discovery of novel materials. For instance, combinatorial megalibraries, where millions of distinct nanoparticles are created on a single chip, have spurred the need for automated characterization tools. This paper presents an ML model specifically developed to perform real-time binary classification of grayscale high-angle annular dark-field images of nanoparticles sourced from these megalibraries. Given the high costs associated with downstream processing errors, a primary requirement for our model was to minimize false positives while maintaining efficacy on unseen images. We elaborate on the computational challenges and our solutions, including managing memory constraints, optimizing training time, and utilizing Neural Architecture Search tools. The final model outperformed our expectations, achieving over 95% precision and a weighted F-score of more than 90% on our test data set. This paper discusses the development, challenges, and successful outcomes of this significant advancement in the application of AI and ML to materials discovery.

Materials Science↗
DOE OSTI2025

Optimal Operation and Impact Assessment of Distributed Wind for Improving Efficiency and Resilience of Rural Electricity Systems

This project aims to empower rural utilities by developing advanced optimization models and algorithms for effectively integrating distributed wind energy alongside battery storage and other distributed energy resources (DERs). The primary objectives are to reduce peak demand, ensure reliable emergency power supply, and regulate voltage and frequency. To address operational challenges, the project introduces innovative mitigation strategies and ultrafast assessment frameworks to evaluate the impacts of distributed wind and DERs on rural grids, offering actionable solutions to potential issues. Economic viability is assessed through cost-benefit analysis using real rural utility data, ensuring the practical application of the project outcomes.

17 WIND ENERGY↗
DOE OSTI2026

Enhancing Operational Safety via Agentic Dialogue Hazard Identification Analysis

Operational safety in high-stakes domains such as industrial process control, autonomous, and safety-critical systems demand reliable hazard identification. While large language models (LLMs) have shown promise in automating safety analysis tasks, single-turn, monolithic inference is brittle: it lacks the self-correction, deliberation, and contextual refinement that safety engineers apply iteratively. In this paper, we introduce HAZDIAL, a framework that investigates whether structured agentic dialogue (multi-agent, multi-turn interactions) improves the quality of NLP-based hazard identification over single-pass baselines. We systematically compare two dialogue modalities: adversarial debate and constructive discussion, and propose an genetic algorithm-based agentic interaction optimization. We evaluate all configurations against a curated golden dataset using standard classification metrics (accuracy, precision, recall, F1) and a novel dialogue metrics. This work advances the intersection of dialogue systems, multi-agent reasoning, and AI safety, providing empirical evidence for dialogue-driven hazard analysis.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗
DOE OSTI2026

Combining Generative Modeling and Advanced Control for Building Scenario Generation

Buildings make up a large portion of energy consumption in the U.S. today. Understanding their energy consumption patterns can improve their efficiency, but requires detailed models that rely on incomplete or unknown information. Previous work has shown that artificial intelligence (AI) can be used to predict missing information and even suggest upgrades to improve building efficiency. However, building upgrades may require undesirable upfront costs. Oppositely, advanced control could improve building efficiency with negligible upfront cost. To explore the tradeoffs between these two approaches, in this work we propose a workflow to compute optimal temperature setpoint schedules to minimize energy consumption and operational cost. Results show that modifying the temperature setpoints in a building using model predictive control (MPC) can effectively reduce its energy consumption and operational cost. This optimal operation cannot fully meet a desired goal. However, we show that by considering MPC in addition to component upgrades, a desired goal can be met with significantly less upfront costs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Energy-efficient multimodal mobility networks in transportation digital twins: Strategies and optimization

The study proposes a comprehensive Transportation Mobility (TransitMo) framework covering conceptual design, model formulation, optimization, simulation, and impact analysis of the transportation mobility system. TransitMo is composed of a transportation digital twin developed in Simulation of Urban MObility (SUMO) and an Intelligent Traffic Management and Control Center (ITMCC) that identifies the best ways to improve the movement of people within urban areas using various modes of transportation. This study encompasses advanced modeling techniques, algorithms, and strategic testing to optimize energy efficiency and mobility in a multimodal shared mobility network. TransitMo’s practical applications are exemplified through a city-scaled simulation network in Chattanooga, TN, employing demographic data to analyze historical traffic patterns and forecast future demands. Central to this methodology are three models: the User Preference Model (UP), the Energy Consumption Model (EC), and the System Optimization Model (SO). These models work in concert to iteratively devise the optimal travel incentives and minimize the total system cost in a real-time manner. In conclusion, test results verified that the proposed adaptive incentive program and optimized bus scheduling can improve network performance by increasing public transit ridership.

42 ENGINEERING↗
DOE OSTI2026

Managing autonomous materials labs with multi-agent AI and its implications for the science of science

Self-driving lab systems (aka, autonomous experimentation) accelerate research - letting scientists learn faster, spend less resources, and fail smarter in well defined, narrow studies. The next-generation materials lab combines self-driving systems to tackle broader challenges - orchestrating complex research campaigns while optimizing lab resources. We propose that agent-based and agentic artificial intelligence will be an integral part of next-generation lab management and discuss potential implementation scenarios. Additionally, digital and physical sandboxes will allow scientists to evaluate diverse and dynamic research and lab management strategies. Beyond the immediate benefit to lab optimization, such sandboxes will enable realistic computational studies of the philosophy of science (i.e., science of science) to achieve higher level scientific efficiencies.

Computer science↗
DOE OSTI2025

Preliminary study of auto-differentiation algorithm in beam dynamics with stochastic process

Modern particle accelerator optimization requires sophisticated computational methods to address the inherently stochastic nature of beam dynamics. This research develops a framework applying AD to SDEs that specifically addresses beam dynamics challenges in particle accelerators, focusing on accurately modeling and optimizing beam behavior in regimes dominated by stochastic processes. By incorporating key physical phenomena such as synchrotron radiation, wakefield effects, and quantum excitation, the framework aims to provide auto differentiation on the figure of merit of the phase space evolution and beam dynamics. The methodology will enable effective optimization method in a dynamic system with stochastic process.

Accelerator Physics↗
DOE OSTI2025

White Paper: Scalable Digital Twin Capabilities for Aging and Surveillance of Engineered Systems

This white paper presents a multi-year initiative to develop practical, secure, and scalable digital twin capabilities for engineered systems in aging and surveillance contexts—an approach pioneered at the National Nuclear Security Administration (NNSA) Lawrence Livermore National Laboratory (LLNL) that maps directly onto the needs and ambitions of the Navy for ship- and fleet-level digital twins. LLNL’s work in building part- and process-level digital twins for advanced manufacturing, with a vision to scale up to entire factory floors and, ultimately, enterprise-wide digital twins, offers an adaptable pathway for the Navy as it seeks to modernize lifecycle management, readiness, and predictive maintenance across ships and fleets. For our application, we integrate physics-based modeling with automated data ingestion, processing, and AI-driven calibration, creating hybrid models that are both interpretable and data responsive. We modernized legacy workflows, established centralized data infrastructure, automated experimental pipelines, and demonstrated end-to-end coupling of accelerated aging data with finite element simulations via optimization and surrogate modeling. The result is a generalizable framework that supports part-level digital twins today and lays the groundwork for future system-level twins suitable for Navy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Automated AI-driven Molecular Design for Therapeutic Discovery

In recent years, artificial intelligence and machine learning (AI/ML) approaches have revolutionized the process of designing new therapeutics, enabling scientists to rapidly respond to emerging threats from various pathogens. A prime example is the SARS-CoV-2 main protease, a key target for the development of antiviral inhibitors. In this study, we employed a novel, integrated approach that combines AI-driven iterative design of inhibitor candidates, screening based on physio-chemical properties and toxicity, physics-based computational modeling of protein-inhibitor interactions, and AI-assisted analysis of Native MS biophysical assay and characterization of designed candidates. Our deep learning 3D-scaffold model, which uses an input scaffold as a starting point, generated tens of thousands of compounds while preserving the key scaffold. To optimize these candidates, we calculated a comprehensive set of 136 descriptors, including both 2D and 3D molecular features, for compounds targeting the SARS-CoV-2 Main protease (Mpro) and a neurodegenerative disease-associated protein, cyclophilin (Cyp). The generated compounds were initially filtered based on their properties and then ranked according to their predicted binding affinity using our automated modeling and ML methods. Experimental validation of the Mpro candidates showing inhibitory activity demonstrates that our workflow can expedite the therapeutic discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗