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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 OSTI2025

Nature-GL: A Revolutionary Learning Paradigm Unleashing Nature’s Power in Real-World Spatial-Temporal Graph Learning

Spatial-Temporal Graph Learning (ST-GL) is a prominent research area due to its unique capability to effectively learn real-world graphs. Applications of ST-GL pose stringent and various demands on not only real-time inference with low energy cost and high ac- curacy but also fast training. Unfortunately, as Moore’s Law approaches its limits and ST-GL model complexity drastically grows, the gap between digital hardware’s computational power and ST- GL application demands is widening. In response, this paper introduces Nature-GL, a nature-powered graph learning paradigm that exploits the principle of entropy increase to advance graph learning. In particular, Nature-GL transforms both the training and inference of real-valued ST-GL into electron-speed natural anneal- ing processes of a parameterized dynamical system that represents the target graphs. Experimental results across four real-world ap- plications with six datasets demonstrate that Nature-GL achieves orders-of-magnitude speedups in both training and inference, delivering higher accuracy compared to Graph Neural Networks.

Liu, Chuan [University of Rochester]↗
DOE OSTI2026

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamic Temporal Graph Sequence Data for Resilience-Oriented Distribution Network Reconfiguration

This dataset comprises temporal dynamic graph sequences generated from power grid simulations focused on grid reconfiguration to enhance resilience. The simulations model failure propagation under varying conditions, with nodes assigned distinct failure probabilities. For each time step, the dataset captures the evolution of node states (functional or failed) and features critical to grid operations, such as pv_output, load_profile, load_dispatch, dg_output, loss, and voltage. Node types include sources, normal loads, and nodes with specific equipment like PVs, micro turbines, or shunt capacitors. The dataset is structured to support the training of dynamic graph neural networks, facilitating research on node feature prediction and edge dynamics under failure scenarios. Three distinct configurations are included, providing a robust foundation for modeling power grid resilience.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

DyG-DPCD: A Distributed Parallel Community Detection Algorithm for Large-Scale Dynamic Graphs

Dynamic (Temporal) graphs capture the valuable evolution of real-world systems, from the continuously evolving patterns of social interactions and genetic pathways to the dynamic fluctuations of economic forces. Detecting communities for such evolving networks poses unique challenges. Detecting and analyzing the evolution of communities within dynamic graphs unlocks valuable insights into the underlying structural and temporal patterns of real-world systems. However, the sheer volume of modern graph data and the inherent complexity of the temporal dimension pose significant challenges to scalable community detection algorithms. Addressing this gap, our work explores the limited landscape of scalable distributed-memory parallel methods specifically designed for dynamic network community detection. We propose a novel parallel algorithm, DyG-DPCD (Dynamic Graph Distributed Parallel Community Detection), to detect communities in dynamic networks using the Message Passing Interface (MPI) framework. We present a vertex-centric approach, allowing us to detect communities through local optimization. Furthermore, we enhance our baseline algorithm by incorporating three heuristics, which improve the algorithm’s performance significantly while maintaining the quality of the solutions. We demonstrate the efficiency of our algorithm by experimenting on several real-world large-scale networks with hundreds of millions of edges spanning diverse domains. Notably, DyG-DPCD achieves speedups between 25× and 30× for large networks that we experimented on using NERSC compute nodes. In conclusion, our algorithm outperforms the STINGER parallel re-agglomeration algorithm by 30×.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Physics-Informed Graph Neural Networks for Collaborative Dynamic Reconfiguration and Voltage Regulation in Unbalanced Distribution Systems

Network reconfiguration has long been employed as a strategic approach to minimize power distribution system losses and effectively regulate voltage levels. Tap-changing voltage regulators are also critical for controlling bus voltages, especially in accommodating the increasing integration of distributed energy resources (DERs) with intermittent outputs. This paper introduces novel methodologies to address the challenges of dynamic reconfiguration and optimal tap setting in unbalanced three-phase distribution systems. We propose an approximated mixed-integer quadratically constrained program (MIQCP) to model dynamic reconfiguration, along with a pioneering formulation for voltage regulator (VR) tap-setting based on Special Ordered Set type 1 (SOS1). To mitigate computational complexity, we propose a physics-informed spatial-temporal graph convolutional network (STGCN) with an integrated link classifier. The proposed approach enables efficient solution generation by fixing specific variables in the MIQCP instance and solving the simplified sub-MIP using an MIP solver. Numerical studies demonstrate the superior prediction accuracy of our STGCN model compared to baseline neural network models, resulting in reduced DER curtailment and voltage deviation with shorter computation time.

dynamic reconfiguration↗
DOE OSTI2024

Analyzing inference workloads for spatiotemporal modeling

Ensuring power grid resiliency, forecasting climate conditions, and optimization of transportation infrastructure are some of the many application areas where data is collected in both space and time. Spatiotemporal modeling is about modeling those patterns for forecasting future trends and carrying out critical decision-making by leveraging machine learning/deep learning. Once trained offline, field deployment of trained models for near real-time inference could be challenging because performance can vary significantly depending on the environment, available compute resources and tolerance to ambiguity in results. Users deploying spatiotemporal models for solving complex problems can benefit from analytical studies considering a plethora of system adaptations to understand the associated performance-quality trade-offs. To facilitate the co-design of next-generation hardware architectures for field deployment of trained models, it is critical to characterize the workloads of these deep learning (DL) applications during inference and assess their computational patterns at different levels of the execution stack. In this paper, we develop several variants of deep learning applications that use spatiotemporal data from dynamical systems. We study the associated computational patterns for inference workloads at different levels, considering relevant models (Long short-term Memory, Convolutional Neural Network and Spatio-Temporal Graph Convolution Network), DL frameworks (Tensorflow and PyTorch), precision (FP16, FP32, AMP, INT16 and INT8), inference runtime (ONNX and AI Template), post-training quantization (TensorRT) and platforms (Nvidia DGX A100 and Sambanova SN10 RDU). Overall, our findings indicate that although there is potential in mixed-precision models and post-training quantization for spatiotemporal modeling, extracting efficiency from contemporary GPU systems might be challenging. Instead, co-designing custom accelerators by leveraging optimized High Level Synthesis frameworks (such as SODA High-Level Synthesizer for customized FPGA/ASIC targets) can make workload-specific adjustments to enhance the efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Self-Supervised T-GCN for Detection of Disturbance and Propagation in Power Grid

Urban power systems increasingly rely on dense sensing to monitor grid reliability, yet disturbance labels are scarce and events are rare. We present a self-supervised spatio-temporal method that detects, localizes, and characterizes grid frequency disturbances across urban areas using only unlabeled data. Our approach trains a tiny Temporal Graph Convolutional Network (T-GCN) to forecast per-site frequency residuals (deviation from 60 Hz). The sensor graph is constructed directly from signals using pre-event Pearson correlation with a cross-correlation lag penalty without geocoding. At inference, node-level anomalies are the model's forecast errors; region-level alarms arise from connected components of high-score nodes. We estimate disturbance propagation by computing per-node arrival times (first persistent exceedance), then fit a planar or time-of-arrival model to obtain direction, speed, and an epicenter proxy. With only three real events collected at decisecond resolution across U.S. cities, we evaluate the T-GCN and report time-to-detect, footprint size, and propagation consistency. We further show that short-window embeddings from the T-GCN's hidden states enable few-shot event-vs-background recognition via a simple prototypical classifier. Despite minimal data and no labels, our system yields fast, spatially coherent detection and interpretable propagation maps, offering a practical, lightweight pathway to city-scale grid resilience analytics.

Niu, Haoran [ORNL] (ORCID:0000000155228297)↗
DOE OSTI2025

A Dynamic Hierarchical Attention Framework for Multimodal Malware Detection

The increasing use of Android in the worldwide mobile ecosystem has come along with a significant increase in advanced malware, highlighting the critical necessity for efficient, scalable, and adaptable detection systems. Despite recent advancements in machine learning improving malware detection, the majority of current solutions are limited to one, two, or three data modalities, hence neglecting the comprehensive behavioral spectrum of contemporary multi-vector threats. This thesis presents the first comprehensive multimodal framework for Android malware detection, which combines textual, time-series (temporal), graph-based (structural), and visual information using an innovative hierarchical attention mechanism and Dynamic Fusion Controller (DFC). Our methodology consistently classifies and processes modalities as either sequential or structural, facilitating content-adaptive weighting and resilient cross-modal representation learning. We advance the implementation of cutting-edge time series techniques, such as MiniRocket, for malware detection, hence creating new opportunities for temporal analysis in cybersecurity. Comprehensive experimental assessment shows that our framework performs exceptionally well, with 99.46% classification accuracy and 97.15% detection accuracy, significantly outperforming existing approaches through effective multimodal integration and hierarchical attention mechanisms.

Nazmin, Tamanna↗
DOE OSTI2025

Graph-Based Prediction of Spatio-Temporal Vaccine Hesitancy From Insurance Claims Data

Growing vaccine hesitancy is contributing to the decline in immunization rates for highly contagious, vaccine-preventable childhood diseases. Therefore, there has been a significant interest in understanding how hesitancy is spreading at higher spatio-temporal resolutions, enabling more targeted interventions. Motivated by this, we study the problem of prediction of vaccine hesitancy at the ZIP Code level, referred to as the VaxHesitancy problem. A significant challenge for this problem is the lack of high-resolution data that indicates hesitancy. Here, we develop a hybrid VaxHesSTL framework that combines a Graph Neural Network (GNN) and a Recurrent Neural Network (RNN) to address the VaxHesitancy problem. The GNN uses a ZIP Code-level network to capture spatial signals from neighboring areas, while the RNN models the temporal dynamics present in the data. We train and evaluate VaxHesSTL using a large dataset, namely the All-Payer Claims Databases (APCD), for Virginia, consisting of insurance claims from over five million individuals for six years. We find that an aggregated contact network or graph, developed from a detailed activity-based population network, plays an important role in the performance of VaxHesSTL, compared to graph models based solely on spatial proximity. Experiments demonstrate that VaxHesSTL outperforms a range of state-of-the-art baselines, which rely solely on historical time series data without accounting for spatial relationships. Since hesitancy data at higher spatial resolution is often unavailable or hard to get, we incorporate an active learning approach with our VaxHesSTL framework to optimize the training set without compromising the prediction performance. We find that hesitancy data for only 18% of ZIP Codes selected by active learning allows us to forecast hesitancy for all the ZIP Codes in the Virginia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

AGFormer: Adaptive Spatiotemporal graph informed transformer for multi-reservoir inflow forecasting

Accurate reservoir inflow forecasting is crucial for effective water resource management, yet most machine learning models focus on single-reservoir prediction and overlook spatial dependencies among hydrologically connected reservoirs. Here, we propose AGFormer (Adaptive Graph-Informed Transformer), an end-to-end framework that integrates adaptive graph learning with temporal sequence modeling for multi-reservoir inflow forecasting. A shared encoder and graph attention mechanism generate reservoir-specific embeddings, which are then processed by the Transformer-based encoder–decoder for multi-step inflow forecasting. We also introduce a pretraining paradigm to learn robust temporal embeddings from misaligned historical records. Evaluated on 30 reservoirs in the Upper Colorado River Basin, AGFormer achieves superior seven-day-ahead forecasts, with NSE > 0.75 for 20 reservoirs—outperforming Encoder–Decoder LSTM, GCN+LSTM, and Transformer baselines. Adaptive graph learning captures dynamic inter-reservoir dependencies, and feature attribution aligns with snowmelt-driven hydrology. Incorporating forecasted meteorological inputs further enhances accuracy, demonstrating AGFormer’s potential to support reservoir management under dynamic hydrological conditions.

Adaptive graph learning↗
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 OSTI2024

3D-Reconstruction of Tau Neutrinos in LArTPC Detectors

The Deep Underground Neutrino Experiment (DUNE) is a next-generation neutrino experiment currently under construction. DUNE will consist of two high-resolution neutrino interaction imaging detectors exposed to the world’s most intense neutrino beam, with the Near Detector at Fermilab and the Far Detector 1,300 km away in the Sanford Underground Research Facility in South Dakota, US. The high statistics and excellent resolution capabilities of DUNE's $^{40}$Ar detector will allow us to make precision studies of oscillation parameters capable of searching for CP violation in the lepton sector, testing interaction models, and studying phenomena that have until now, seemed too complex to measure, like $\nu_\tau$ detection and therefore, providing the completion of the 3-flavor neutrino paradigm. Knowledge of the $\nu_\tau$ detection can impact a broad spectrum of open questions. These include searching for non-standard neutrino interactions, constraining the unitarity of the PMNS matrix, searching for sterile neutrinos, and studying neutrino interactions. In the case of LArTPC data, the detector hits can be considered nodes in a graph, and the edges represent the spatial and temporal relationships between them. By using graph neural networks, it is possible to exploit these relationships and improve the accuracy of particle identification and reconstruction. During my presentation and specifically for tau neutrino reconstruction, I will show the effectiveness and reliability of our in-house developed graph neural network (GNN), NuGraph. This GNN classifies detector hits based on the particle type responsible for their production, assuring that the system accurately identifies and categorizes information based on its unique characteristics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Automatic Calibration and Health Monitoring of Infrastructure Sensors

Smart transportation infrastructure relies on networks of heterogeneous sensors - cameras, radars, and lidars - continuously monitoring traffic conditions. However, executing the initial spatial calibration of multiple sensors and the subsequent health monitoring presents significant operational challenges. Environmental factors, mechanical vibrations, and gradual drift cause spatial misalignment, degrading fusion performance and tracking accuracy. Traditional calibration approaches require manual intervention with specialized targets or survey equipment, resulting in service interruptions and high maintenance costs. This work presents an automated framework for initial calibration and continuous health monitoring without human intervention or service disruption. Our approach addresses two critical problems: (1) detecting when sensors become miscalibrated during operation, and (2) automatically re-establishing spatial alignment using only operational traffic data. The health monitoring component analyzes measurement innovations - differences between sensor observations and predicted object states - to detect systematic biases indicative of calibration drift. By computing bias magnitude, directional consistency, and rejection rates, the system identifies miscalibrations as small as 0.5 meters. Unlike traditional methods requiring known calibration targets, our diagnostic operates continuously on live traffic observations, enabling early detection before fusion quality degrades. The automatic recalibration algorithm leverages overlapping sensor fields-of-view and temporal correlation of vehicle observations. Using graph-based optimization, the system automatically discovers which sensor pairs observe common regions, estimates pairwise spatial transformations using RANSAC-based robust estimation, and jointly optimizes all sensor poses through bundle adjustment. The framework handles practical deployment challenges, including different sensor sampling rates (1-10 Hz), varying installation positions, unknown orientations, and limited overlap regions (>10%). When approximate sensor positions are available from installation surveys (+/-1m accuracy), the algorithm additionally estimates sensor orientations, refining both position and rotation to sub-meter and sub-degree accuracy. We validate the framework on multi-hour traffic datasets from six heterogeneous sensors with sampling rates ranging from 1 Hz to 10 Hz. Results demonstrate successful calibration even with sparse overlap (<20%) and automatic detection of miscalibrations exceeding 0.8 meters. This work enables a "deploy-and-forget" sensor infrastructure that maintains calibration autonomously, reducing maintenance costs while improving tracking accuracy. The techniques generalize beyond transportation to any multi-sensor monitoring application requiring robust spatial alignment, including smart cities, industrial monitoring, and surveillance systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Knowledge-guided graph machine learning for spatially distributed prediction of daily discharge and nitrogen export dynamics

Spatially distributed prediction of streamflow and nitrogen export dynamics is essential for precision management of agricultural watersheds. While temporal deep learning models such as Long Short-Term Memory (LSTM) have shown strong performance at basin scales, their ability to generalize spatially is limited by insufficient representation of spatial dependencies and flow paths, particularly under data-scarce conditions. To address this gap, we propose HydroGraphNet, a knowledge-guided graph machine learning framework that integrates process-based knowledge and explicit spatial learning into temporal modeling. This framework incorporates directed graph topology to encode watershed connectivity and upstream inflows, with mass balance constraints to improve physical consistency. To enhance generalization in sparsely monitored regions, HydroGraphNet is pretrained on synthetic data generated by the SWAT+ (Soil and Water Assessment Tool Plus) model. We evaluated HydroGraphNet in the Upper Sangamon River Basin (44 HUC-12 subwatersheds, 2001–2020) against two LSTM baselines: a lumped basin-level model and a distributed variant. When benchmarked on SWAT+ simulations in pretraining, HydroGraphNet improved test NSEs by 8.9% (discharge) and 13.7% (NO₃–N load) in temporal extrapolation, and by 27.1% and 34.7% in spatial extrapolation, relative to the Lumped LSTM baseline. After fine-tuning with USGS monitoring data, the model achieved mean test NSE (KGE) scores of 0.768 (0.861) for discharge and 0.626 (0.664) for NO₃–N load, substantially outperforming baselines. Attribution analysis further highlighted the importance of upstream inflow representation and graph-based spatial learning in capturing cross-subwatershed dependencies. The model also reproduced seasonal hydrological and biogeochemical patterns consistent with known processes, demonstrating its robustness and process fidelity for spatially distributed prediction. Altogether, HydroGraphNet advances the integration of physical knowledge and spatially explicit learning in hydrological modeling, offering a generalizable framework for distributed modeling to support spatially targeted water quality management in data-scarce watersheds.

54 ENVIRONMENTAL SCIENCES↗