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DOE OSTI2023

Topological Analysis of Temporal Hypergraphs

In this work we study the topological properties of temporal hypergraphs. Hypergraphs provide a higher dimensional generalization of a graph that is capable of capturing multi-way connections. As such, they have become an integral part of network science. A common use of hypergraphs is to model events as hyperedges in which the event can involve many elements as nodes. This provides a more complete picture of the event in comparison to the standard dyadic connection limitation of a graph. However, a common attribution to events is temporal information as an interval for when the event occurred. Consequently, a temporal hypergraph is born which accurately captures both the temporal information of events as well as their multi-way connections. Common tools for studying these temporal hypergraphs typically use summary statistics of snapshots from a sliding window procedure to capture changes in the underlying dynamics. However, these do not provide insight into how the changing structure of the hypergraph evolves and which components of the temporal hypergraph persist and are influential to the underlying system. To alleviate this need we leverage zigzag persistence from the field of Topological Data Analysis (TDA) to study the change in topological structure of time-evolving hypergraphs. We apply our pipeline to both a cyber security and social network dataset and show how the topological structure of their temporal hypergraphs change and can be used to understand the underlying dynamics.

hypergraphs, topological data analysis, zigzag per↗

DOE OSTI2023

Hybrid Attack Graph Generation with Graph Convolutional Deep-Q Learning

Critical infrastructures such as power grids have become increasingly complex, connected, and vulnerable to adverse scenarios, including cyber and physical attacks and faults. Effective risk mitigation for such cyber-physical energy systems (CPES), requires preemptive knowledge of likely adversarial attack scenarios. Hybrid Attack Graph (HAG) is a structured way to represent an adversarial scenario as an attack sequence using a threat model. However, the scarcity of documented attack sequences hinders analysts and CPES planners’ ability to identify credible attack scenarios for a given CPES. We propose a data-driven Graph Convolutional Deep-Q Network (GCDQ) to address this data challenge through generating HAGs. By leveraging limited real-world observations from the MITRE ATT&CK knowledge base, our GCDQ model synthesizes realistic graphs with the targeted attribute of minimum detectability via reinforcement learning. This generative model is the first step in creating a tool to substantially boost the attack sequence dataset and enhance the performance of CPS defense-related tasks by providing insights into likely attack sequences with given attributes.

deep learning, artificial intelligence↗

DOE OSTI2024

Multi-Edge Graph Convolutional Networks for Power Systems

The exponential electrification of transportation has contributed to highly intermittent load variations in the distribution grid. This uncertainty has raised challenges for distribution system operation and control. Accurate nodal voltage estimation is highly essential for the safe and reliable operation of the grid. Graph convolutional networks have been used in machine-learning-based models for power grid applications like voltage estimation for their ability to capture the network topology of the grid. This paper presents a novel multi-edge graph convolutional layer that considers resistance and reactance as edge attributes. This layer is created by modifying the message-passing function within the graph convolutional network. The novel layer is then used to create a multi-edge graph convolutional network-based surrogate model for estimating voltage in the distribution network with highly uncertain electric vehicle loads. Results indicate improved performance of the multi-edge graph convolutional network model when compared to a standard graph convolutional network model.

Ravi, Abhijith↗

DOE OSTI2025

Detecting Masquerade Attacks in Controller Area Networks Using Graph Machine Learning

Modern vehicles rely on a myriad of electronic control units (ECUs) interconnected via controller area networks (CANs) for critical operations. Despite their ubiquitous use and reliability, CANs are susceptible to sophisticated cyberattacks, particularly masquerade attacks, which inject false data that mimic legitimate messages at the expected frequency. These attacks pose severe risks such as unintended acceleration, brake deactivation, and rogue steering. Traditional intrusion detection systems (IDS) often struggle to detect these subtle intrusions due to their seamless integration into normal traffic. This paper introduces a novel framework for detecting masquerade attacks in the CAN bus using graph machine learning (ML). We hypothesize that the integration of shallow graph embeddings with time series features derived from CAN frames enhances the detection of masquerade attacks. We show that by representing CAN bus frames as message sequence graphs (MSGs) and enriching each node with contextual statistical attributes from time series, we can enhance detection capabilities across various attack patterns compared to using graph-based features only. Our method ensures a comprehensive and dynamic analysis of CAN frame interactions, improving robustness and efficiency. Extensive experiments on the ROAD dataset validate the effectiveness of our approach, demonstrating statistically significant improvements in the detection rates of masquerade attacks compared to a baseline that uses graph-based features only as confirmed by Mann-Whitney U and Kolmogorov-Smirnov tests (p < 0.05) .

Marfo, William [Univ. of Texas, El Paso, TX (Unite↗

DOE OSTI2020

Computer processing through distance-based quality score method in geospatial-temporal semantic graphs

A computer-implemented method of improving processing of overhead image data by a processor using a distance-based quality score in a geospatial-temporal semantic graph. An allowable range for each attribute in the subgraph search template is defined. For each match in a comparison, attribute values of each match element are compared against the preferred range and the allowable range to compute a corresponding distance of each match attribute from the subgraph search template. A corresponding overall match quality score is determined for each match from the subgraph search template, wherein determining the corresponding overall match qualities is performed using a corresponding required quality score and a corresponding optional quality score. All corresponding overall match quality scores are sorted into an ordered list and then displayed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Advancing energy storage through solubility prediction: leveraging the potential of deep learning

Solubility prediction plays a crucial role in energy storage applications, such as redox flow batteries, because it directly affects the efficiency and reliability. Researchers have developed various methods that utilize quantum calculations and descriptors to predict the aqueous solubilities of organic molecules. Notably, machine learning models based on descriptors have shown promise for solubility prediction. As deep learning tools, graph neural networks (GNNs) have emerged to capture complex structure–property relationships for material property prediction. Specifically, MolGAT, a type of GNN model, was designed to incorporate n-dimensional edge attributes, enabling the modeling of intricacies in molecular graphs and enhancing the prediction capabilities. In a previous study, MolGAT successfully screened 23 467 promising redox-active molecules from a database of over 500 000 compounds, based on redox potential predictions. This study focused on applying the MolGAT model to predict the aqueous solubility (log S) of a broad range of organic compounds, including those previously screened for redox activity. The model was trained on a diverse sample of 8494 organic molecules from AqSolDB and benchmarked against literature data, demonstrating superior accuracy compared with other state of the art graph-based and descriptor-based models. Subsequently, the trained MolGAT model was employed to screen redox-active organic compounds identified in the first phase of high-throughput virtual screening, targeting favorable solubility in energy storage applications. The second round of screening, which considered solubility, yielded 12 332 promising redox-active and soluble organic molecules suitable for use in aqueous redox flow batteries. Thus, the two-phase high-throughput virtual screening approach utilizing MolGAT, specifically trained for redox potential and solubility, is an effective strategy for selecting suitable intrinsically soluble redox-active molecules from extensive databases, potentially advancing energy storage through reliable material development. This indicates that the model is reliable for predicting the solubility of various molecules and provides valuable insights for energy storage, pharmaceutical, environmental, and chemical applications.

25 ENERGY STORAGE↗

DOE OSTI2021

Explore Spatio‐Temporal Learning of Large Sample Hydrology Using Graph Neural Networks

Abstract Streamflow forecasting over gauged and ungauged basins play a vital role in water resources planning, especially under the changing climate. Increased availability of large sample hydrology data sets, together with recent advances in deep learning techniques, has presented new opportunities to explore temporal and spatial patterns in hydrological signatures for improving streamflow forecasting. The purpose of this study is to adapt and benchmark several state‐of‐the‐art graph neural network (GNN) architectures, including ChebNet, Graph Convolutional Network (GCN), and GraphWaveNet, for end‐to‐end graph learning. We explicitly represent river basins as nodes in a graph, learn the spatiotemporal nodal dependencies, and then use the learned relations to predict streamflow simultaneously across all nodes in the graph. The efficacy of the developed GNN models is investigated using the Catchment Attributes and MEteorology for Large‐sample Studies (CAMELS) data set under two settings, fixed graph topology (transductive learning), and variable graph topology (inductive learning), with the latter applicable to prediction in ungauged basins (PUB). Results indicate that GNNs are generally robust and computationally efficient, achieving similar or better performance than a baseline model trained using the long short‐term memory (LSTM) network. Further analyses are conducted to interpret the graph learning process at the edge and node levels and to investigate the effect of different model configurations. We conclude that graph learning constitutes a viable machine learning‐based method for aggregating spatiotemporal information from a multitude of sources for streamflow forecasting

Sun, Alexander Y.↗

DOE OSTI2025

Replace Human Intelligence with Fast and Smart Geometric Reasoning and Graph Neural Network to Accelerate Next Gen ModSim Workflows

We present an agent-guided approach to CAD geometry decomposition that automates hex/hybrid meshing with graph neural networks (GNNs) to accelerate next-generation ModSim workflows. Our end-to-end pipeline (i) reduces 3D boundary-representation (B-Rep) models to a 2D chordal axis skeleton (CAT) and then to a 1D bipartite graph of surface and curve nodes, (ii) assigns per node labels as Cubit® WebCut actions, (iii) trains a multi-action GNN under supervised learning, and (iv) predicts five surface-node and three curve-node actions on out-of-distribution test geometries. Each graph node carries geometric, topological, and meshing attributes drawn from the B-Rep “skin” and CAT “skeleton,” with two-way mappings across 3D↔2D↔1D representations to maintain traceability back to 3D CAD. The supervised learning model exhibits stable convergence of the binary cross-entropy loss and achieves 98.7% accuracy on unseen lattice models. To operationalize decision-making, we rank predicted commands by geometric significance and prototyped the agent-guided workflow through the Cubit® Meshing PowerTool GUI. As a stretch goal, we explore reinforcement learning (RL) to reduce or remove label requirements and to learn policies for action sequences that maximize total reward (e.g., size of hex-meshable regions and resulting hex mesh quality). When all-hex meshing is not feasible, the agent assists in producing hybrid meshes—prioritizing hex in critical regions and transitioning to tetrahedral elements (tets) elsewhere—maintaining fidelity while ensuring robustness. The overarching objective is to replace manual, heuristics-based decomposition with data-driven, reproducible automation, cutting meshing turnaround time by orders of magnitude. We anticipate direct impact on simulation workflows through intelligent, scalable decomposition of complex CAD models into hex-meshable subdomains.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Closing the Loop between In Situ Stress Complexity and EGS Fracture Complexity

42 ENGINEERING↗

DOE OSTI2020

Using Graph Edit Distance for Noisy Subgraph Matching of Semantic Property Graphs

The subgraph matching problem is a fundamental problem in graph theory that is known to be NP-complete. In this study, performers were asked to develop algorithms to search for semantic property graphs that were subgraphs of a large knowledge graph. The templates provided contained structural information about the subgraphs and some attributes for each node and edge. There also exists a similarity measure between a set of attribute values that occurs on every node and edge. Algorithms performed well in the case where an exact match existed, but performers were also provided templates that had noise added such that there existed no match in the knowledge graph. Performers were asked to find the closest matches to those noisy subgraphs. To evaluate performance on this task, we developed a version of the graph edit distance algorithm to measure the cost of editing the template graph so that it is isomorphic in structure and attributes to the performer submission.

Ebsch, Christopher L.↗

DOE OSTI2021

GRIP: Constraint-based Explanation of Missing Answers for Graph Queries

Abstract: A useful feature in graph query engines is to clarify “Why certain entities (nodes, attribute values or edges) are missing” in query answers. This task is even more challenging when the relevant data is already missing in the underlying data source. Missing data, on the other hand, can be inferred by enforcing data constraints for graphs. We demonstrate GRIP, a system that exploits data constraints to clarify missing answers for graph queries. (1) Constraint-based ex- planation. Given a desired yet missing entity in the query answer, GRIP ensures to generate finite and minimal sequences of data con- strains (an “explanation”) that should be consecutively enforced to ?? to ensure its occurrence for the same query. (2) Answering “why” and“how” questions. Users can query GRIP with both“Why”(“Why” the element is missing) and “How” questions (“How” to refine the graph to include the missing answer). GRIP engine supports run- time generation of explanations by incrementally maintaining a set of bi-directional search trees. (3) Interactive exploration. GRIP provides a user-friendly GUI to support interactive ad visual exploration of explanations, including both automated generation and step-by-step inspection of graph manipulations.

graphs↗

DOE OSTI2026

Community detection robustness of graph neural networks

Graph neural networks (GNNs) are increasingly widely used for community detection in attributed networks. They combine structural topology with node attributes through message passing and pooling. However, their robustness or lack thereof with respect to different perturbations and targeted attacks in conjunction with community detection tasks is not well understood. To shed light on latent mechanisms behind GNN sensitivity on community detection tasks, we conduct a systematic computational evaluation of six widely adopted GNN architectures graph convolutional network, graph attention network, graph sample and aggregate (GraphSAGE), differentiable pooling (DiffPool), minimum cut pooling (MinCUT), and deep modularity networks (DMoN). The analysis covers three perturbation categories: node attribute manipulations, edge topology distortions, and adversarial attacks. We use element-centric similarity as the evaluation metric on synthetic benchmarks and real-world citation networks. Our findings indicate that supervised GNNs tend to achieve higher baseline accuracy, while unsupervised methods, particularly DMoN, maintain stronger resilience under targeted and adversarial perturbations. Furthermore, robustness appears to be strongly influenced by community strength, with well-defined communities reducing performance loss. Across all models, node attribute perturbations associated with targeted edge deletions and shifts in attribute distributions tend to cause the largest degradation in community recovery. These findings highlight important trade-offs between accuracy and robustness in GNN-based community detection and offer insights into selecting architectures resilient to noise and adversarial attacks.

Goel, Jaidev [Virginia Polytechnic Inst. and State↗

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 OSTI2020

FeederGAN: Synthetic Feeder Generation via Deep Graph Adversarial Nets

This paper presents a novel, automated, generative adversarial networks (GAN) based synthetic feeder generation mechanism, abbreviated as FeederGAN. FeederGAN digests real feeder models represented by directed graphs via a deep learning framework powered by GAN and graph convolutional networks (GCN). Information of a distribution feeder circuit is extracted from its model input files so that the device connectivity is mapped onto the adjacency matrix and the device characteristics, such as circuit types (i.e., 3-phase, 2-phase, and 1-phase) and component attributes (e.g., length and current ratings), are mapped onto the attribute matrix. Then, Wasserstein distance is used to optimize the GAN and GCN is used to discriminate the generated graphs from the actual ones. A greedy method based on graph theory is developed to reconstruct the feeder using the generated adjacency and attribute matrices. Furthermore, our results show that the GAN generated feeders resemble the actual feeder in both topology and attributes verified by visual inspection and by empirical statistics obtained from actual distribution feeders.

42 ENGINEERING↗

DOE OSTI2023

A Fast and Scalable Genetic Algorithm-Based Approach for Planning of Microgrids in Distribution Networks

As a result of climate change, extreme weather events are occurring more frequently and with increasing impact. This trend poses a significant challenge for distribution utilities and system operators to ensure that there is uninterrupted power supply to critical loads in their networks; thus, the level of proactive preparation of the distribution system to be able to handle severe impacts of extreme weather events represents the system's resilience. One method that distribution system planners can use to prepare for future extreme events is to plan multiple microgrids which can use local generation as much as possible to supply critical loads. But partitioning an existing distribution system such that multiple feasible islands are planned and which are capable of supporting critical loads is still challenging for distribution systems - first, because of the size of the network graph partitioning problem and, second, because of the difficulty in properly formulating the desired attributes of such islands or microgrids. Therefore, this paper presents a genetic algorithm based approach that facilitates incorporating multiple objectives for grid partitioning by formulating two types of problems - node allocation and edge elimination - and it considers multiple topological and resilience-enhancing objectives. The performance of the proposed genetic algorithm-based approach is numerically evaluated on multiple test systems as well as on a real distribution feeder in Colorado, United States.

genetic algorithm↗

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↗

DOE OSTI2022

Detecting anomalous sequences in electronic health records using higher-order tensor networks

Detecting anomalous sequences is an integral part of building and protecting modern large-scale health information technology (HIT) systems. These HIT systems generate a large volume of records of patients’ state and significant events, which provide a valuable resource to help improve clinical decisions, patient care processes, and other issues. However, detecting anomalous sequences in electronic health records (EHR) remains a challenge in healthcare applications for several reasons, including imbalances in the data, complexity of relationships between events in the sequence, and the curse of dimensionality. Conventional anomaly detection methods use the finite sequence of events to discriminate sequences. They fail to incorporate salient event details under variable higher-order dependencies (e.g., duration between events) that can provide better discrimination of sequences in their models. To address this problem, we propose event sequence and subsequence anomaly detection algorithms that (1) use network-based representations of interactions in the data, (2) account for variable higher-order dependencies in the data, and (3) incorporate events duration for adequate discrimination of the data. The proposed approach identifies anomalies by monitoring the change in the graph after the test sequence is removed from the network. The change is quantified using graph distance metrics so that dramatic changes in the network can be attributed to the removed sequence. Furthermore, the proposed subsequence algorithm recommends plausible paths and salient information for the detected anomalous subsequences. Our results show that the proposed event sequence anomaly detection algorithm outperforms the baseline methods for both synthetic data and real-world EHR data.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2025

Predicting Large‐Scale Systematic Missing Pipe Attributes in Water Distribution Networks

Water distribution network (WDN) models are an essential tool used by water utilities for hydraulic analysis. Unfortunately, missing data and insufficient resources often make creating and maintaining these models unfeasible. Existing methods to address missing pipe properties, like sequential imputation for missing values and reconstruction using graph metrics, are designed to accommodate random patterns of missing information and require a significant percentage of the system's attributes to be known. However, these data completeness assumptions do not always align with real‐world scenarios where large sections of the WDN model have missing data. To address this challenge, this study proposes a data‐driven approach for estimating pipe diameter when considering different spatial patterns and degrees of data completeness (i.e., 0%–90%). Using data from 16 WDNs in Kentucky, this study compares the use of machine learning (ML) using topological and geospatial features against an existing deterministic approach. Results demonstrate that WDN models with pipe diameters predicted by the proposed ML method had comparable hydraulic performance to the ground truth models. Moreover, results showed that ML method performance varies between WDNs of differing topological classification. Insights from this study help advance the ability to leverage partial data to create and maintain WDN models amid uncertainty and inadequate resources.

Poff, Jason W. [Oregon State Univ., Corvallis, OR ↗