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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 sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Physics-informed heterogeneous graph neural networks for DC blocker placement

The threat of geomagnetic disturbances (GMDs) to the reliable operation of the bulk energy system has spurred the development of effective strategies for mitigating their impacts. One such approach involves placing transformer neutral blocking devices, which interrupt the path of geomagnetically induced currents (GICs) to limit their impact. The high cost of these devices and the sparsity of transformers that experience high GICs during GMD events, however, calls for a sparse placement strategy that involves high computational cost. To address this challenge, we developed a physics-informed heterogeneous graph neural network (PIHGNN) for solving the graph-based dc-blocker placement problem. Our approach combines a heterogeneous graph neural network (HGNN) with a physics-informed neural network (PINN) to capture the diverse types of nodes and edges in ac/dc networks and incorporates the physical laws of the power grid. We train the PIHGNN model using a surrogate power flow model and validate it using case studies. Results demonstrate that PIHGNN can effectively and efficiently support the deployment of GIC dc-current blockers, ensuring the continued supply of electricity to meet societal demands. Furthermore, our approach has the potential to contribute to the development of more reliable and resilient power grids capable of withstanding the growing threat that GMDs pose.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Heterogeneous Graph Neural Network for identifying hadronically decayed tau leptons at the High Luminosity LHC

Here, we present a new algorithm that identifies reconstructed jets originating from hadronic decays of tau leptons against those from quarks or gluons. No tau lepton reconstruction algorithm is used. Instead, the algorithm represents jets as heterogeneous graphs with tracks and energy clusters as nodes and trains a Graph Neural Network to identify tau jets from other jets. Different attributed graph representations and different GNN architectures are explored. We propose to use differential track and energy cluster information as node features and a heterogeneous sequentially-biased encoding for the inputs to final graph-level classification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs

In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Gradient-based optimization of complex nanoparticle heterostructures enabled by deep learning on heterogeneous graphs

Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. Here, in this study, we report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical properties of core–shell upconverting nanoparticles (UCNPs). UCNPs, which have applications in fields such as biosensing, super-resolution microscopy and three-dimensional printing, can emit visible and ultraviolet light from near-infrared excitations. We report a large-scale dataset of UCNP emission spectra based on accurate but expensive kinetic Monte Carlo simulations (N > 6,000) and use these data to train a heterogeneous graph neural network using a physically motivated representation of UCNP nanostructure. Applying gradient-based optimization on the trained graph neural network, we identify structures with 6.5× higher predicted emission under 800-nm illumination than any UCNP in our training set. Our work reveals design principles for UCNP heterostructures and presents a roadmap for DL-based inverse design of nanomaterials.

Sivonxay, Eric [Lawrence Berkeley National Laborat↗
DOE OSTI2024

Graph network heterogeneity predicts interplant wake losses

Wind plants generate large-scale wakes, which can affect the performance of neighboring installations. Such wakes are challenging to estimate due to the inherent complexity in modeling wake interactions between large quantities of turbines at various distances. Weighted directed graph networks can inform complex models by linking turbine pairs into chains of upstream and downstream neighbors for a given wind direction. A novel interpretation of the graph network adjacency matrix is proposed where each element of the matrix represents the cumulative impact of upstream turbines on an individual. In this study, wake losses were estimated with an engineering wake model across a range of inflow conditions for nine parametric variations of a system containing two neighboring wind plants. The parametric nature of the study isolates turbine spacing within the plant, separation distance between plants, and wind direction as the main drivers of wake losses. Spatial heterogeneity is computed from the weighted average adjacency matrix of each plant arrangement. The proposed method is orders of magnitude faster than wake modeling and does not require detailed turbine information or atmospheric conditions. Furthermore, the weighted average adjacency matrix provides insight on the spatial organization of wake losses at various scales. Plant heterogeneity is correlated with wake losses within and among plants. Framing wind plant wake interaction in terms of graph network spatial heterogeneity provides an efficient approach for predicting wake losses within and among neighboring wind plants with applications to other complex systems where wake interactions are key factor.

17 WIND ENERGY↗
DOE OSTI2024

Development of Whole System Digital Twins for Advanced Reactors: Leveraging Graph Neural Networks and SAM Simulations

Here, in this work, we introduce a novel method to develop whole system digital twins (DTs) for advanced nuclear reactors. This method treats a complex reactor system as a heterogeneous graph: with the system components as different types of graph nodes and their physical interconnections as edges. Based on the heterogeneous graph, a graph neural network combining graph convolution and temporal node attention is developed as the DT, facilitating a comprehensive understanding of the system's dynamic behavior. By utilizing the System Analysis Module (SAM) code for simulating various operational transients, we develop a graph-based database that trains the DT. This DT is characterized by two primary functions: It can infer the entire system's status using sparse node information, and it can predict the progress of transients based on current and historical system information. Our approach is validated through case studies on the Experimental Breeder Reactor II (EBR-II) system and a generic Fluoride-salt-cooled High-temperature Reactor (gFHR), demonstrating the DT's accuracy in forecasting operational transients. The DT's rapid computation capabilities enhance its potential for supporting advanced reactor operations, offering benefits in intelligent simulation, autonomous control, and anomaly detection, paving the way for improved safety analysis and intelligent component health management for advanced reactor systems and reducing their operations and maintenance cost.

EBR-II↗
DOE OSTI2025

A Data Processing Pipeline To Extract A Knowledge Graph From Heterogeneous Data For Socio-technical Analysis Of Critical Infrastructure Influence

The code is written in Python and consists of the following pipeline that is implemented in Apache Airflow. This pipeline intends to understand the companies that are directly or indirectly involved with a type of critical infrastructure system at some point in that system's lifecycle. The pipeline takes a configuration file that specifies a list of initial companies to consider, a geographic region of interest, and a set of SEC form types as well as other data sources (e.g. CrunchBase) from which to extract entities and relations. There are four main components to this pipeline as currently implemented: Entity Extraction, Network Construction, Analysis, and Visualization. First, Entity Extraction, is implemented as the `topear-extract_organizations` Apache Airflow workflow. Given an initial query that specifies a geographic region of interest and a time interval, the software will extract CI facilities of interest and organizations that have a direct influence relationship to those facilities (e.g. ownership). During the course of the LDRD, we focused on Electric Vehicle charging stations and this information is available via the Department of Energy (DOE) database on fueling stations maintained by NREL. Within the context of the DOE CESER project, we have focused on Battery Energy Storage Systems (BESS). Second, the Network Extraction component will iteratively construct a social network graph given the set of organizations and people extracted in the previous step. Organizations (and eventually People if desired) are then fed as a query to the `topgear-construct_social_network` Apache Airflow workflow which given a set of initial companies and data sets (e.g. SEC EDGAR form types, OpenCorporates, Crunchbase). This Airflow workflow will iteratively query such data sources to discover relationships with new organizations and people. For example, this module can iteratively query SEC EDGAR for metadata that documents the number of each type of form for the given set of companies and their location. This forms metadata represents a catalog of data sources from SEC EDGAR for the extracted social network knowledge graph. The pipeline then downloads these forms from the website and saves them in a build directory for further processing. These documents are then parsed for entities and relations. Again, we note that in additional to SEC data sources, this step can also pull in information on organizations via API services such as CrunchBase and OpenCorporates or bulk data sources. At the end of this step, the resultant social network, the Critical Infrastructure network, and the edges that encode relationships between organizations and CI facilities, form the Adversarial Socio-Technical Network (ASTN) that informs the analysis. Third, the Analysis component processes these generated ASTN. Previously, that has included the ability to compare prevalence of different vendors for a given infrastructure component type across different regions as well as identify common public and private investors across those vendors. This was demonstrated for EV Charging Stations across several different metropolitan areas within an IEEE PES GridEdge publication. More recently, we have looked at ways to identify infrastructure owners and operators of BESS with the most nameplate capacity across different states as well as other indictors of risk resulting from changes in ownership over time. Finally, the Visualization component consists of an HTML/CSS/JS framework by which users can interact geospatial, operational, and organizational relationships across a given portfolio of Critical Infrastructure facilities. The objective is to provide a library of UI/UX modules that can be repurposed for stakeholder-specific dashboards. All of the modules are related via a common event model that enables UI actions in one view to percolate across the other views.

Weaver, Gabriel [Idaho National Laboratory (INL), ↗
DOE OSTI2026

HydraGNN_OPF_GFM_2026 - Ensemble of predictive graph foundation models for power grid applications

This dataset supports research on graph foundation models for optimal power flow (OPF) on electric grids using HydraGNN. It contains heterogeneous graph representations of PGLib-OPF cases spanning systems from 14 to 13,659 buses, together with packed HDF5 datasets for pretraining, feasibility classification, and N-1 contingency analysis. The release includes OPF solution data, downstream fine-tuning datasets, pretrained HeteroSAGE and HeteroHEAT model checkpoints, hyperparameter-optimization summaries across multiple heterogeneous GNN architectures, and aggregated fine-tuning results for sample-efficiency studies. The dataset is designed to enable scalable training, evaluation, and transfer-learning studies for OPF surrogate modeling, including node-level AC-OPF solution prediction, graph-level prediction, feasibility classification, operating-condition generalization, and contingency-response tasks.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Knowledge Graph of RB-Tnseq Data from Fitness Browser (KP-DP1)

Motivation: Predicting microbial gene fitness across environmental conditions remains a central challenge for predictive phenomics and autonomous experimentation. Fitness assays generate large volumes of genotype–phenotype measurements difficult to integrate with experimental metadata and biological function in a form that supports mechanistic reasoning. Knowledge graphs offer a semantic framework for unifying modalities and enabling context-aware inference. Results: We build GIMME (Graph Inference for Microbial Metabolism Exploration), a semantically grounded knowledge graph that unifies gene fitness measurements spanning 10 Pseudomonas species with experimental metadata and biological context. Media are decomposed into chemical components and experiments carry structured links to natural-language descriptions. The resulting graph supports two inference modes: (1) symbolic graph traversal to surface candidate gene–environment and gene–chemical associations, and (2) learned inference using heterogeneous graph neural networks that propagate information across neighborhoods. We formulate link regression over (gene, media, experiment) triplets, combining learned gene embeddings with pretrained LLM sourced text embeddings of node descriptions to predict gene fitness. We then augment a baseline MLP with an auxiliary message-passing encoder (GraphSAGE/GAT) that propagates information over gene–protein–function and media–chemical subgraphs, and fuse the two pathways with a gated residual connection. This approach produces strong agreement with held-out fitness measurements (GraphSAGE Pearson r 0.74) while also highlighting inference challenges in extreme-fitness regimes. We aggregate GAT edge-attention weights by relation type and layer to estimate which biological and environmental relations most influence fitness predictions. Conclusion: This work explores using knowledge graphs as “context graphs” for microbial phenotype prediction. They provide a rich substrate which enables explainable retrieval of supporting evidence, and provides a natural bridge to autonomous workflows that prioritize the next experiment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

NuGraph2: A Graph Neural Network for Neutrino Event Reconstruction

Neutrino experiments are set to probe some of the most important open questions in physics, from CP violation and the nature of dark matter. The technology of choice for many of these experiments is the liquid argon time projection chamber (LArTPC). In current LArTPC experiments, reconstruction performance often represents a limiting factor for the sensitivity. New developments are therefore needed to unlock the full potential of LArTPC experiments. NuGraph2 is a state of the art Graph Neural Network for reconstruction of data in LArTPC experiments [https://arxiv.org/abs/2403.11872]. NuGraph2 utilizes a heterogeneous graph structure, with separate subgraphs of 2D nodes (hits in each plane) connected across planes via 3D nodes (space points). The model provides a consistent description of the neutrino interaction across all planes. NuGraph2 is a multi-purpose network, with a common message-passing attention engine connected to multiple decoders with different classification or regression tasks. These include the classification of detector hits according to the particle type that produced them (semantic segmentation) and the separation of hits from the neutrino interaction from hits due to noise or cosmic-ray background. Additional decoders are being developed, performing tasks such as the regression of the neutrino interaction vertex position. Performance results will be presented based on publicly available samples from MicroBooNE. These include both physics performance metrics, achieving 95% accuracy for semantic segmentation and 98% classification of neutrino hits, as well as computational metrics for training and for inference on CPU or GPU. The status of the NuGraph integration in the LArSoft software framework will be presented, as well as initial studies about model interpretability and injection of domain knowledge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Anticipating Technical Expertise and Capability Evolution in Research Communities Using Dynamic Graph Transformers

The ability to anticipate global technical expertise and capability evolution trends is essential for national and global security, especially in safety-critical domains such as nuclear nonproliferation (NN) and rapidly emerging fields like artificial intelligence (AI). Here, in this work, we extend traditional statistical relational learning approaches (e.g., link prediction in collaboration networks) and formulate a problem of anticipating technical expertise and capability evolution using dynamic heterogeneous graph representations. We develop novel capabilities to forecast collaboration patterns, authorship behavior, and technical capability evolution at different granularities (e.g., scientist and institution levels) in two distinct research fields. We implement a dynamic graph transformer (DGT) neural architecture, which pushes the state-of-the-art graph neural network models by: 1) forecasting heterogeneous (rather than homogeneous) nodes and edges; and 2) relying on both discrete- and continuous-time inputs. We demonstrate that our DGT models predict collaboration, partnership, and expertise patterns with 0.26, 0.73, and 0.53 mean reciprocal rank values for AI and 0.48, 0.93, and 0.22 for NN domains. DGT model performance exceeds the best-performing static graph baseline models by 30%–80% across AI and NN domains. Our findings demonstrate that DGT models boost inductive task performance when previously unseen nodes appear in the test data for the domains with emerging collaboration patterns (e.g., AI). Specifically, models accurately predict which established scientists will collaborate with early career scientists and vice versa in the AI domain.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Graph-Based Attention Mechanisms for Solving the AC Optimal Power Flow Problem in Electrical Power Networks

With the increasing complexity and data availability in modern power systems, learning-based approaches to AC Optimal Power Flow (AC OPF) have garnered significant attention. In particular, the structure of smart grids lends itself naturally to graph-based representations, where Graph Neural Networks (GNNs) can capture spatial and relational dependencies. This paper investigates attention-based GNN architectures tailored to heterogeneous graph representations of electric grids. We evaluate two major paradigms: relational attention, which distinguishes between edge types during message passing, and meta-path attention, which captures high-level semantics through multi-hop, typed paths. Using a large corpus of public AC OPF scenarios, we benchmark representative models of each type of attention. Our results demonstrate the benefits of heterogeneous attention-based models in accurately capturing grid dynamics; heterogeneous attention models achieve superior performance in both standard and perturbed settings. The findings highlight the importance of semantic-aware architectures for improving prediction robustness and interpretability in power system applications.

Trigui, Ali [Qubit Engineering Inc.]↗
DOE OSTI2024

Graph learning for particle accelerator operations

Particle accelerators play a crucial role in scientific research, enabling the study of fundamental physics and materials science, as well as having important medical applications. This study proposes a novel graph learning approach to classify operational beamline configurations as good or bad. By considering the relationships among beamline elements, we transform data from components into a heterogeneous graph. We propose to learn from historical, unlabeled data via our self-supervised training strategy along with fine-tuning on a smaller, labeled dataset. Additionally, we extract a low-dimensional representation from each configuration that can be visualized in two dimensions. Leveraging our ability for classification, we map out regions of the low-dimensional latent space characterized by good and bad configurations, which in turn can provide valuable feedback to operators. This research demonstrates a paradigm shift in how complex, many-dimensional data from beamlines can be analyzed and leveraged for accelerator operations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Graph neural network for neutrino physics event reconstruction

Liquid argon time projection chamber (LArTPC) detector technology offers a wealth of high-resolution information on particle interactions, and leveraging that information to its full potential requires sophisticated automated reconstruction techniques. Here, this article describes NUGRAPH 2, a graph neural network for low-level reconstruction of simulated neutrino interactions in a LArTPC detector. Simulated neutrino interactions in the MicroBooNE detector geometry are described as heterogeneous graphs, with energy depositions on each detector plane forming nodes on planar subgraphs. The network utilizes a multihead attention message-passing mechanism to perform background filtering and semantic labeling on these graph nodes, identifying those associated with the primary physics interaction with 98.0% efficiency and labeling them according to particle type with 94.9% efficiency. The network operates directly on detector observables across multiple two-dimensional representations but utilizes a three-dimensional-context-aware mechanism to encourage consistency between these representations. Model inference takes 0.12 s / event on a CPU and 0.005 s / event batched on a GPU. This architecture is designed to be a general-purpose solution for particle reconstruction in neutrino physics, with the potential for deployment across a broad range of detector technologies, and offers a core convolution engine that can be leveraged for a variety of tasks beyond the two described in this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗