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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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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Reduction of the molecular hamiltonian matrix using quantum community detection

Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

MSASGCN : Multi-Head Self-Attention Spatiotemporal Graph Convolutional Network for Traffic Flow Forecasting

Traffic flow forecasting is an essential task of an intelligent transportation system (ITS), closely related to intelligent transportation management and resource scheduling. Dynamic spatial-temporal dependencies in traffic data make traffic flow forecasting to be a challenging task. Most existing research cannot model dynamic spatial and temporal correlations to achieve well-forecasting performance. The multi-head self-attention mechanism is a valuable method to capture dynamic spatial-temporal correlations, and combining it with graph convolutional networks is a promising solution. Therefore, we propose a multi-head self-attention spatiotemporal graph convolutional network (MSASGCN) model. It can effectively capture local correlations and potential global correlations of spatial structures, can handle dynamic evolution of the road network, and, in the time dimension, can effectively capture dynamic temporal correlations. Experiments on two real datasets verify the stability of our proposed model, obtaining a better prediction performance than the baseline algorithms. The correlation metrics get significantly reduced compared with traditional time series prediction methods and deep learning methods without using graph neural networks, according to MAE and RMSE results. Compared with advanced traffic flow forecasting methods, our model also has a performance improvement and a more stable prediction performance. We also discuss some problems and challenges in traffic forecasting.

Cao, Yang↗

DOE OSTI2023

Lorentz group equivariant autoencoders

Abstract There has been significant work recently in developing machine learning (ML) models in high energy physics (HEP) for tasks such as classification, simulation, and anomaly detection. Often these models are adapted from those designed for datasets in computer vision or natural language processing, which lack inductive biases suited to HEP data, such as equivariance to its inherent symmetries. Such biases have been shown to make models more performant and interpretable, and reduce the amount of training data needed. To that end, we develop the Lorentz group autoencoder (LGAE), an autoencoder model equivariant with respect to the proper, orthochronous Lorentz group $$\textrm{SO}^+(3,1)$$ SO + ( 3 , 1 ) , with a latent space living in the representations of the group. We present our architecture and several experimental results on jets at the LHC and find it outperforms graph and convolutional neural network baseline models on several compression, reconstruction, and anomaly detection metrics. We also demonstrate the advantage of such an equivariant model in analyzing the latent space of the autoencoder, which can improve the explainability of potential anomalies discovered by such ML models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Resilience Assessment Framework For Electric Distribution Systems Performance Under Extreme Conditions

The devastating impact of extreme weather-related events is increasingly evident on power grids, especially on distribution grids. The severity of their potential impact calls for 1) developing a suitable resilience assessment framework to capture the system performance and 2) assessing relevant mitigative strategies to lessen the impact of such events. This paper proposes a framework to identify grid vulnerabilities using the energy-at-risk concept to select, disconnect and isolate grid portions due to a resilience event. The proposed framework mainly consists of two steps; i) processing the utility's available infrastructure, i.e., a network model, possible switching combinations, and outage information for those combinations, as a graph-based database, and ii) implementing a novel optimal switching algorithm leveraging database and grid simulated metrics. These switching actions are generated to implement load curtailment in a rolling manner during anticipated grid scarcity conditions. In this study, a test case is created using two taxonomy feeders and is simulated against an extreme temperature event, e.g., a long, relatively cold, and prolonged freeze peak, thereby creating stress on the grid. It is demonstrated that the proposed framework allows utilities to predict the energy-at-risk during such resilience events and design suitable outage management strategies.

Poudel, Shiva↗

DOE OSTI2021

Investigating the Chinese postman problem on a quantum annealer

The recent availability of quantum annealers has fueled a new area of information technology where such devices are applied to address practically motivated and computationally difficult problems with hardware that exploits quantum mechanical phenomena. D-Wave annealers are promising platforms to solve these problems in the form of quadratic unconstrained binary optimization. Here we provide a formulation of the Chinese postman problem that can be used as a tool for probing the local connectivity of graphs and networks. We treat the problem classically with a tabu algorithm and simulated annealing, and using a D-Wave device. The efficiency of quantum annealing with respect to the simulated annealing has been demonstrated using the optimal time to solution metric. We systematically analyze computational parameters associated with the specific hardware. Our results clarify how the interplay between the embedding due to limited connectivity of the Chimera graph, the definition of logical qubits, and the role of spin-reversal controls the probability of reaching the expected solution

36 MATERIALS SCIENCE↗

DOE OSTI2024

A Resilient Integrated Resource Planning Framework for Transmission Systems: Analysis and Optimization

This article presents a resilient Integrated Resource Planning (IRP) framework designed for transmission systems, with a specific focus on analyzing and optimizing responses to High-Impact Low-Probability (HILP) events. The framework aims to improve the resilience of transmission networks in the face of extreme events by prioritizing the assessment of events with significant consequences. Unlike traditional reliability-based planning methods that average the impact of various outage durations, this work adopts a metric based on the proximity of outage lines to generators to select HILP events. The system’s baseline resilience is evaluated by calculating load curtailment in different parts of the network resulting from HILP outage events. The transmission network is represented as an undirected graph. Graph-theoretic techniques are used to identify islands with or without generators, potentially forming segmented grids or microgrids. This article introduces Expected Load Curtailment (ELC) as a metric to quantify the system’s resilience. The framework allows for the re-evaluation of system resilience by integrating additional generating resources to achieve desired resilience levels. Optimization is performed in the re-evaluation stage to determine the optimal placement of distributed energy resources (DERs) for enhancing resilience, i.e., minimizing ELC. Case studies on the IEEE 24-bus system illustrate the effectiveness of the proposed framework. In the broader context, this resilient IRP framework aligns with energy sustainability goals by promoting robust and resilient transmission networks, as the optimal placement of DERs for resilience enhancement not only strengthens the system’s ability to withstand and recover from disruptions but also contributes to efficient resource utilization, advancing the overarching goal of energy sustainability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Database Performance Monitoring for DUNE

This project improves Checkmk monitoring for DUNE Rucio PostgreSQL database services by adding clearer dashboard visibility for connection and lock behavior. The work began with a request to monitor database performance metrics such as connection usage, configured limits, lock activity, wait behavior, query performance, storage trends, and saturation alerts. Existing Checkmk PostgreSQL checks were reviewed, and gaps were identified in how connection states and lock modes were displayed. To address these gaps, two DSG-specific local checks were added for dune_rucio_prod: one for connection-state monitoring and one for lock-state monitoring. These checks report active, idle, idle-in-transaction, total, usage-percent, lock-mode, waiting-lock, and wait-age metrics. The added metrics supplement built-in Checkmk monitoring and provide DUNE application developers with clearer service states, history graphs, dashboard widgets, and alerts.

Bowers, Elliot [Cabrillo Coll.]↗

DOE OSTI2022

ITeM: Independent temporal motifs to summarize and compare temporal networks

We report networks are a fundamental and flexible way of representing various complex systems. Many domains such as communication, citation, procurement, biology, social media, and transportation can be modeled as a set of entities and their relationships. Temporal networks are a specialization of general networks where every relationship occurs at a discrete time. The temporal evolution of such networks is as important to understand as the structure of the entities and relationships. We present the Independent Temporal Motif (ITeM) to characterize temporal graphs from different domains. ITeMs can be used to model the structure and the evolution of the graph. In contrast to existing work, ITeMs are edge-disjoint directed motifs that measure the temporal evolution of ordered edges within the motif. For a given temporal graph, we produce a feature vector of ITeM frequencies and the time it takes to form the ITeM instances. We apply this distribution to measure the similarity of temporal graphs. We show that ITeM has higher accuracy than other motif frequency-based approaches. We define various ITeM-based metrics that reveal salient properties of a temporal network. We also present importance sampling as a method to efficiently estimate the ITeM counts. We present a distributed implementation of the ITeM discovery algorithm using Apache Spark and GraphFrame. We evaluate our approach on both synthetic and real temporal networks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Optimizing Traffic Signal Control to Enhance Transportation Efficiency and Maximize Pedestrian Benefits in the Road Network

Increasing urban mobility requirements demand efficient transportation system strategies for both vehicular and pedestrian movement. This study enhances the Decentralized Graph-based Multi-Agent Reinforcement Learning (DGMARL) approach, originally tailored for vehicular traffic signal timing, to incorporate pedestrian traffic dynamics. The improved algorithm considers crucial metrics such as Eco_PI, assesses vehicle fuel consumption by factoring in stops and delays, and addresses pedestrian waiting time, crucial for system efficiency while acknowledging driver waiting time impact. Utilizing Digital Twin simulation along the MLK Smart Corridor in Chattanooga, Tennessee, the algorithm's performance is compared for various pedestrian control scenarios. To evaluate the effectiveness of DGMARL, this study compared DGMARL-enabled signal management with automated pedestrian traffic detection and an actuated signal management system (real-word baseline) with pedestrian recall, which predetermingly enforces a pedestrian phase every cycle. Findings indicate substantial improvements with DGMARL, showing a 28.29% enhancement in vehicle Eco_PI, a 60.55 % reduction in pedestrian waiting time, and a 55.74% decrease in driver stop delay, on average, compared to the baseline actuated signal timing plan.

Kumarasamy, Vijayalakshmi K [The University of Ten↗

DOE OSTI2026

Intelligent Experiments through Real-Time AI: Fast Data Processing and Autonomous Detector Control for High-Energy Nuclear Experiments

The aim of this project is to develop software and hardware for fast real-time data processing and autonomous detector control and calibration for the sPHENIX and the future EIC experiments. Below summarizes Georgia Tech team efforts in the past year: 1. We developed a real-time clustering algorithm and FPGA-based pipeline architecture for processing fired pixel data from ALPIDE sensors in sPHENIX experiments. Our Columnar Clustering Co-Design introduces a hardware-aware, stream-friendly approach that segments pixel data by column pairs using a Column Pair Clustering (CPC) strategy, followed by Cluster Stitching to merge adjacent subclusters. Implemented in Vitis HLS, the pipeline comprises five stages—read-in, subclustering, stitching, analysis, and write-out—connected by tagged HLS streams with custom end-of-event signaling for robust synchronization. We designed a pipelined dataflow model optimized for throughput, low latency, and minimal buffering, enabling scalable clustering across events of arbitrary size. Our system maintains spatial precision via center-of-mass and shape key extraction and efficiently handles edge cases such as fragmented or nested clusters. Compared against DBSCAN in both software and hardware, our approach demonstrates competitive performance under FPGA constraints. 2. We also conducted a comprehensive algorithm-to-hardware co-design of connected component analysis tailored for sPHENIX experiments, focusing on real-time, low-latency processing using FPGAs and High-Level Synthesis (HLS). Starting from a Python-based particle tracking pipeline, the team translated the core logic—graph traversal via DFS and Union-Find—into an HLS-compatible C++ model, replacing dynamic memory and recursion with static arrays and pipelined control flow. The final design includes a fully streamed and dataflow-compatible Union-Find kernel optimized across five iterations, incorporating loop pipelining, array partitioning, AXI/FIFO interface tuning, and function flattening. Experimental results show up to 14.8× speedup over the CPU baseline, reducing per-graph latency to 1.58 μs and demonstrating strong resource efficiency with only ~7k LUTs and zero BRAM usage. The design maintains functional correctness against the Python reference using a Python-based C-simulation framework and Mean Squared Error metrics. This work validates the potential of HLS-driven FPGA designs for edge-level HEP data acquisition, laying a scalable foundation for future integration with real-time detector pipelines and multi-graph processing systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Design and simulation of a SiPM-on-tile ZDC for the future EIC, and its performance with graph neural networks

We present a design for a high-granularity zero-degree calorimeter (ZDC) for the upcoming Electron-Ion Collider (EIC). The design uses SiPM-on-tile technology and features a novel staggered-layer arrangement that improves spatial resolution. To fully leverage the design’s high granularity and non-trivial geometry, we employ graph neural networks (GNNs) for energy and angle regression as well as signal classification. The GNN-boosted performance metrics meet, and in some cases, significantly surpass the requirements set in the report on science requirements and detector requirements for the EIC (Yellow Report), laying the groundwork for enhanced measurements that will facilitate a wide physics program. Our studies show that GNNs can significantly enhance the performance of high-granularity CALICE-style calorimeters by automating and optimizing the software compensation algorithms required for these systems. This improvement holds true even in the case of complicated geometries that pose challenges for image-based AI/ML methods.

Calorimeter↗

DOE OSTI2025

Power Flow Geometry and Approximation

Here, the power flow equations are important in numerous power systems problems of practical interest which consider alternating current power flow (ACPF) physics. Perhaps the most well studied being the alternating current optimal power flow problem (ACOPF), seeking to optimize the operation of an electric power system. Due to their non-linearity, problems which include the power flow equations are typically challenging, particularly in optimization. Interestingly, the set of solutions to the power flow equations forms a smooth manifold. As a result, differential geometry can be used to describe and analyze this set of equations. This approach has proven effective in several engineering applications (e.g., solving ACOPF and analyzing the solution space boundary). Central to the success of this approach is an understanding of the power flow manifold's geometry. In this work, we develop the geometric and topological properties of this manifold using concepts from differential geometry. After demonstrating the convenience of this manifold's representation as a function's graph, computational methods are emphasized: we develop retractions, error bounds for linear approximation, and formulas for evaluating the Riemannian metric (including associated objects such as geodesics and the curvature tensor). Scalar curvature and the second fundamental form play a new role in quantifying the quality of linear approximations, like the popular direct current approximation. All functions are implemented in Julia and available in an online repository. Proofs are included for completeness.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Powered By ERAD [Slides]

Energy Resilience Analysis for Distribution Power System (ERAD) is a free, open-source Python toolkit for estimating the energy and service impacts of hazards like earthquakes and flooding. It uses a graph-based approach to capture high resolution connectivity among the grid, critical services, and customers and rapidly compute household level metrics and aggregated statistics across large distribution systems. It uses asset fragility curves that relate hazard severity to survival probability for power system equipment including cables, transformers, substations, etc. The tool is designed to be modular and extensible, allowing it to interface with third-party hazard simulators and integrate into broader resilience analysis workflows. ERAD enables researchers, students, communities, distribution utilities, and other stakeholders to understand hazard impacts and evaluate the effectiveness of different programs to improve energy resilience. The webinar was hosted by NLR researcher Aadil Latif.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

CPES-QSM: A Quantitative Method Towards the Secure Operation of Cyber-Physical Energy Systems

Power systems are evolving into cyber-physical energy systems (CPES) mainly due to the integration of modern communication and Internet-of-Things (IoT) devices. CPES security evaluation is challenging since the physical and cyber layers are often not considered holistically. Existing literature focuses on only optimizing the operation of either the physical or cyber layer while ignoring the interactions between them. This paper proposes a metric, the Cyber-Physical Energy System Quantitative Security Metric (CPES-QSM), that quantifies the interaction between the cyber and physical layers across three domains: electrical, cyber-risk, and network topology. A method for incorporating the proposed cyber-metric into operational decisions is also proposed by formulating a cyber-constrained AC optimal power flow (C-ACOPF) that considers the status of all the CPES layers. The C-ACOPF considers the vulnerabilities of physical and cyber networks by incorporating factors such as voltage stability, contingencies, graph-theory, and IoT cyber risks, while using a multi-criteria decision-making technique. We note that simulation studies are conducted using standard IEEE test systems to evaluate the effectiveness of the proposed metric and the C-ACOPF formulation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Cyber-Physical Reconfiguration for Disaster Resilience of Power Distribution Systems

Cyber-physical distribution systems (CPDS) have emerged from the integration of information technology into distribution systems. While offering substantial benefits, this integration also introduces vulnerabilities. The interaction between cyber networks and distribution systems renders CPDS susceptible to disasters. To ensure critical load supply and system resilience, rapid post-disaster load restoration is required. The paper proposes a critical load restoration (CLR) framework in CPDS using a network reconfiguration approach that exploits the existing post-disaster resources to restore critical loads within the shortest possible time. Using graph theory, the cyber network and distribution system are integrated into a single digraph, minimizing the CLR complexity in CPDS. A cost metric is also defined to satisfy network-specific objectives and constraints. A heuristic is proposed to guide the load restoration process using the cost metric within the integrated digraph. Simulation results confirm the framework's superiority over existing literature, which either overlooks cyber components or prolongs restoration with additional resource deployment.

cyber-physical system↗

DOE OSTI2025

Conflict Detection in Open RAN with Recurrent Neural Networks Using Geometric Manifolds

Allowing third-party applications on Radio Access Network (RAN) Intelligent Controllers (RICs) within the OpenRAN (O-RAN) framework introduces conflicting interactions that are often difficult to detect in advance. These conflicts, occurring between third-party applications in the Near RealTime RIC (Near-RT RIC), known as xApps, can lead to performance degradation and instability in O-RAN if not identified early. Existing conflict detection and mitigation solutions in the literature assume that the conflicts are known beforehand, which is not always accurate due to the complex and often hidden relationships between control parameters and Key Performance Indicators (KPIs). In this paper, we propose a novel Recurrent Neural Network (RNN) to detect both known and unknown conflicts in O-RAN xApps as specified in the O-RAN standards. We model the xApps, control parameters, and KPIs with nodes and edges to create graph structures and use the hidden nonEuclidean geometric properties of the Riemannian manifold to train the RNN model. The performance of this proposed model is validated using evaluation metrics and compared with benchmarks. Results demonstrate that the proposed RNN model, leveraging Riemannian geometric properties, can achieve 100% of the F1-score provided by an optimal solution in just 20 iterations.

5G↗

DOE OSTI2025

Conflict Detection in Open RAN with Recurrent Neural Networks Using Geometric Manifolds

5G↗

DOE OSTI2021

Programmable interactions and emergent geometry in an array of atom clouds

Interactions govern the flow of information and the formation of correlations between constituents of many-body quantum systems, dictating phases of matter found in nature and forms of entanglement generated in the laboratory. Typical interactions decay with distance and thus produce a network of connectivity governed by geometry—such as the crystalline structure of a material or the trapping sites of atoms in a quantum simulator. However, many envisioned applications in quantum simulation and computation require more complex coupling graphs including non-local interactions, which feature in models of information scrambling in black hole, and mappings of hard optimization problems onto frustrated classical magnets. Here we describe the realization of programmable non-local interactions in an array of atomic ensembles within an optical cavity, in which photons carry information between atomic spins. By programming the distance dependence of the interactions, we access effective geometries for which the dimensionality, topology and metric are entirely distinct from the physical geometry of the array. As examples, we engineer an antiferromagnetic triangular ladder, a Möbius strip with sign-changing interactions and a treelike geometry inspired by concepts of quantum gravity. The tree graph constitutes a toy model of holographic duality, in which the quantum system lies on the boundary of a higher-dimensional geometry that emerges from measured correlations. Overall, our work provides broader prospects for simulating frustrated magnets and topological phases, investigating quantum optimization paradigms and engineering entangled resource states for sensing and computation.

74 ATOMIC AND MOLECULAR PHYSICS↗