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

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At least 163 records · Page 9

FAIR Data and Interpretable AI Framework for Architectured Metamaterials (Final Report)

This research program established a transformative framework for the discovery and design of mechanical metamaterials, which are architected structures engineered to control physical phenomena like sound and vibration in ways natural materials cannot. To overcome the traditional reliance on trial-and-error, the project developed an interpretable Artificial Intelligence (AI) framework that moves beyond "black box" models to reveal the specific geometric patterns—such as "unit-cell templates"—that govern a material’s performance. A major breakthrough was the development of a hierarchical design method, which allows a single material to block vibrations across multiple frequency ranges simultaneously by layering patterns at different scales without them interfering with one another. This was further expanded to include irregular, graph-based designs that use spanning tree algorithms to ensure structural connectivity while allowing for customized, direction-dependent properties like stiffness and acoustic impedance. Beyond design, the project addressed the practicalities of real-world production by developing uncertainty quantification techniques that account for manufacturing defects and material variability, reducing the need for expensive physical testing by orders of magnitude. To speed up the discovery process, the team implemented Gaussian Process Regression and other surrogate models that provide accurate performance predictions at a fraction of the traditional computational cost. The AI-generated designs were successfully validated through fabrication of physical samples and wave propagation experiments, confirming their ability to accurately guide or reflect waves as predicted. By contributing these tools and high-quality FAIR benchmark datasets to the wider scientific community, this work provides a scalable foundation for advancing technologies in aerospace vibration control, medical imaging, and noise reduction.

36 MATERIALS SCIENCE↗

LSAFE: a Lightweight Static Analysis Framework for binary Executables

Static analysis is a widely used technique for analyzing various aspects of programs. However, as programs become more complex, static analysis tools require larger resources, such as CPU time and memory, to perform the same tasks. Moreover, the source code of programs may not always be accessible, requiring static analysis to be performed on the binary executable code directly. To overcome these challenges, we propose a lightweight static analysis framework called LSAFE, which constructs control flow graphs (CFGs) and data dependency graphs (DDGs) of target programs with optimized performance in terms of CPU and memory usage. We evaluated the proposed framework using both Spec benchmark programs and real-world industrial applications, and found that it outperformed Angr, an existing state-of-the-art static analysis tool. Additionally, we demonstrate a case study that utilizes the CFG generated by LSAFE to detect memory leaks.

Qu, Guangzhi↗

Visualizing Organizational Influence on Energy Infrastructure

Energy Infrastructure components depend on an evolving, interdependent business ecosystem exposed to long-term, legal, adversarial tactics. An INL-Naval Postgraduate School partnership was designed to support INL Lab Directed Research and Development, NPS graduate research projects, and joint publications. The Technology, Organization, and Person of interest Graph Extraction, Analysis, and Reporting (TOP GEAR) enumerates networks of organizations and people that own, operate, and maintain regional infrastructure assets. TOP GEAR allows analysts to model current and future state what-if scenarios that include technological and policy mitigations.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

Graph neural networks for CO 2 solubility predictions in Deep Eutectic Solvents

Deep Eutectic Solvents (DESs) are a promising class of solvents for CO 2 capture. DESs are complex mixtures that can be designed to optimize CO solubility and overall capture process efficiency. However, the vast design landscape of DES mixtures makes experimental investigation prohibitive; as such, there is a need for computational models that can quickly and efficiently navigate the design space and inform data collection efforts. In this work, we propose Graph Neural Network (GNN) models for predicting CO 2 solubility for DESs; the GNN leverages a mixture graph representation that captures the molecular structure of the DES components as well as their intermolecular interactions. Here, we compare the GNN framework against alternative architectures (neural networks, graph convolution networks, and random forests) and data representations (molecular fingerprints, sigma profiles, and graphs). We show that the proposed approach offers superior predictive performance; specifically, we show that solubility can be predicted reliably directly from molecular structure (without the need of using sigma profiles as proposed in previous studies). This result is important, as obtaining sigma profiles requires expensive density functional theory computations. We also explored the ability of GNNs to predict solubility for new DES mixtures and operating conditions. We found that the model extrapolates across temperature reliably. However, we also found deficiencies in the ability of the model to predict solubility for DES mixtures, pressures, and molar ratio not included in the training sets; we show that this is due to an inherent lack of chemical diversity in datasets available in the literature. The proposed computational capabilities can thus help navigate the design space of DES and inform data collection efforts. Our models, data, and benchmarks are shared as Python code implemented in Jupyter notebooks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gauge loop-string-hadron formulation on general graphs and applications to fully gauge fixed Hamiltonian lattice gauge theory

We develop a gauge invariant, Loop-String-Hadron (LSH) based representation of SU(2) Yang-Mills theory defined on a general graph consisting of vertices and half-links. Inspired by weak coupling studies, we apply this technique to maximal tree gauge fixing. This allows us to develop a fully gauge-fixed representation of the theory in terms of LSH quantum numbers. We explicitly show how the quantum numbers in this formulation directly relate to the variables in the magnetic description. In doing so, we will also explain in detail how the Kogut-Susskind formulation, prepotentials, and point splitting work for general graphs. In the appendix of this work, we provide a self-contained exposition of the mathematical details of Hamiltonian pure gauge theories defined on general graphs.

Algorithms and Theoretical Developments↗

Regularization via f -Divergence: An Application to Multi-Oxide Spectroscopic Analysis

In this paper, we explore the application of convolutional neural networks (CNNs) for predicting the chemical composition of complex geologic samples in a simulated Martian atmospheric environment. Specifically, we aim to characterize oxide weight percentages (wt.%) of rock samples analyzed by remote Laser-Induced Breakdown Spectroscopy (LIBS), framing the problem as a multi-target regression task . Neural networks trained on LIBS spectra are prone to overfitting due to high spectral complexity, limited labeled data, and measurement noise. While regularization is critical for improving generalization, common methods (e.g., ℓ 2 regularization) impose constraints not directly tied to data distribution properties. We propose a novel regularization method based on a specific ƒ-divergence induced by a graph-based estimator, designed to constrain the distributional discrepancy between predictions and targets. This regularizer serves a dual purpose: (a) mitigating overfitting by enforcing a constraint on the distributional difference between predictions and noisy targets, and (b) acting as an auxiliary loss that penalizes large divergences. To enable backpropagation, we develop a differentiable approximation of this particular ƒ-divergence, making the method feasible for neural networks. Experiments on ChemCam and SuperCam LIBS calibration spectra show that mathematical equation-divergence regularization outperforms or matches standard regularization methods (ℓ 1 , ℓ 2 , dropout) and the classical baseline, partial least squares (PLS). Combining ƒ-divergence regularization with standard regularization yields further performance gains, indicating that distributional regularization is useful in this context giving a promising direction for robust model training in planetary science applications. Source code is publicly available at Klein and Li (2025), https://doi.org/10.11578/dc.20250530.7.

58 GEOSCIENCES↗

Spatiotemporal Characteristics and Propagation of Summer Extreme Precipitation Events over United States: A Complex Network Analysis

Complex Network (CN) is a graph-theory based depiction of relation shared by various elements of a complex-dynamical system such as the atmosphere. Here we applied the concept of CN to understand the directionality and topological structure of summer extreme precipitation events (SEPEs) over the conterminous United States (CONUS). The SEPEs are calculated based on the 95th percentile daily rainfall at 0.5ox0.5o spatial resolution for CONUS to investigate the multi-dimensional characteristics of precipitation extremes. The derived CN coefficients (e.g., betweenness centrality, clustering coefficient, orientation, and network divergence) reveal important structural and dynamical information about the topology of the SEPEs and improve understanding of the dominant meteorological patterns. The initiation and propagation of SEPEs from the source-zones to the sink-zones are identified. The SEPEs are influenced by topography, dominant wind patterns, and moisture sources in terms of their topological structure and spatial dynamics.

Mondal, Somnath↗

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), ↗

Deterministic Fast Scrambling with Neutral Atom Arrays

Fast scramblers are dynamical quantum systems that produce many-body entanglement on a timescale that grows logarithmically with the system size N. Here, we propose and investigate a family of deterministic, fast scrambling quantum circuits realizable in near-term experiments with arrays of neutral atoms. We show that three experimental tools—nearest-neighbor Rydberg interactions, global single-qubit rotations, and shuffling operations facilitated by an auxiliary tweezer array—are sufficient to generate nonlocal interaction graphs capable of scrambling quantum information using only O(logN) parallel applications of nearest-neighbor gates. These tools enable direct experimental access to fast scrambling dynamics in a highly controlled and programmable way and can be harnessed to produce highly entangled states with varied applications.

74 ATOMIC AND MOLECULAR PHYSICS↗

Orbital Conflict: Cutting Planes for Symmetric Integer Programs

Cutting planes have been an important factor in the impressive progress made by integer programming (IP) solvers in the past two decades. However, cutting planes have had little impact on improving performance for symmetric IPs. Rather, the main breakthroughs for solving symmetric IPs have been achieved by cleverly exploiting symmetry in the enumeration phase of branch and bound. In this work, we introduce a hierarchy of cutting planes that arise from a reinterpretation of symmetry-exploiting branching methods. There are too many inequalities in the hierarchy to be used efficiently in a direct manner. However, the lowest levels of this cutting-plane hierarchy can be implicitly exploited by enhancing the conflict graph of the integer programming instance and by generating inequalities such as clique cuts valid for the stable set relaxation of the instance. We provide computational evidence that the resulting symmetry-powered clique cuts can improve state-of-the-art symmetry-exploiting methods. Furthermore, the inequalities are then employed in a two-phase approach with high-throughput computations to solve heretofore unsolved symmetric integer programs arising from covering designs, establishing for the first time the covering radii of two binary-ternary codes.

97 MATHEMATICS AND COMPUTING↗

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗

A Survey on Privacy in Graph Neural Networks: Attacks, Preservation, and Applications

Graph Neural Networks (GNNs) have gained significant attention owing to their ability to handle graph-structured data and the improvement in practical applications. However, many of these models prioritize high utility performance, such as accuracy, with a lack of privacy consideration, which is a major concern in modern society where privacy attacks are rampant. To address this issue, researchers have started to develop privacy-preserving GNNs. Despite this progress, there is a lack of a comprehensive overview of the attacks and the techniques for preserving privacy in the graph domain. In this survey, we aim to address this gap by summarizing the attacks on graph data according to the targeted information, categorizing the privacy preservation techniques in GNNs, and reviewing the datasets and applications that could be used for analyzing/solving privacy issues in GNNs. We also outline potential directions for future research in order to build better privacy-preserving GNNs.

97 MATHEMATICS AND COMPUTING↗

A Data Processing Pipeline To Extract A Knowledge Graph From Sec Documents 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 (disk) expressed as a latitude/longitude point and distance, and a set of SEC form types from which to extract entities and relations. There are three main components to this pipeline as currently implemented: Social Network Extraction, Critical Infrastructure Network Extraction, and Inference and Fusion. First, Social Network Extraction, implemented as the `organizations_sec` component of the workflow graph queries the SEC EDGAR webservice using the list of initial companies from the configuration file. Given this, it extracts 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 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. Second, the Critical Network Extraction component extracts entities and relations for a critical infrastructure sector. Currently, we focus on Electric Vehicle charging stations and this information is available via the Department of Energy (DOE) database on fueling stations maintained by NREL. Third, the Inference and Fusion component relates the social network graph to the critical infrastructure graph in order to understand the impact of a company within a geographic region. Relations include ownership of the EV Charging Station asset as well as maintenance/ownership of the EV payment networks. The fused network can be represented in many ways and currently we emit a knowledge graph.

Weaver, GabrielA.↗

GraphTango: A Hybrid Representation Format for Efficient Streaming Graph Updates and Analysis

Abstract Streaming graph processing performs batched updates and analytics on a time-evolving graph. The underlying representation format of the graph largely determines the throughputs of these updates and analytics phases. Existing representation formats usually employ variations of hash tables or adjacency lists. However, a recent study showed that the adjacency-list-based approaches perform poorly on heavy-tailed graphs, and the hash table-based approaches suffer on short-tailed graphs. We propose GraphTango, a hybrid representation format that provides excellent update and analytics throughput regardless of the graph’s degree distribution. GraphTango dynamically switches among three different formats based on a vertex’s degree: (i) Low-degree vertices store the edges directly with the neighborhood metadata, confining accesses to a single cache line, (2) Medium-degree vertices use adjacency lists, and (3) High-degree vertices use hash tables as well as adjacency lists. In this case, the adjacency list provides fast traversal during the analytics phase, while the hash table provides constant-time lookups during the update phase. We further optimized the performance by designing an open-addressing-based hash table that fully utilizes every fetched cache line. In addition, we developed a thread-local lock-free memory pool that allows fast growing/shrinking of the adjacency lists and hash tables in a multi-threaded environment. We evaluated GraphTango with the help of the SAGA-Bench framework and compared it with four other representation formats: Stinger, Degree-aware Robin Hood Hashing, and two adjacency list-based formats with different workload balancing scheme. On average, GraphTango provides 4.5x higher insertion throughput, 3.2x higher deletion throughput, and 1.1x higher analytics throughput over the next best format. Furthermore, we integrated GraphTango with the state-of-the-art graph processing frameworks DZiG and RisGraph. Compared to the vanilla DZiG and vanilla RisGraph , [ GraphTango + DZiG ] and [ GraphTango + RisGraph ] reduces the average batch processing time by 2.3x and 1.5x, respectively.

Ahmed, Alif↗

Enhancing Network Anomaly Detection Using Graph Neural Networks

In the world of Internet of Things (IoT) networks, where devices are constantly communicating, keeping them secure from cyber threats is critical. This paper introduces a novel approach to detecting unusual and potentially harmful activities in these networks using graph neural networks (GNNs). We combine two specific types of GNNs-GraphSAGE and graph attention networks (GAT)-to create a model that understands and represents the behaviors and interactions in a network. GraphSAGE creates an embedding of network activities by examining local data interactions, while GAT directs the model's focus to the most critical interactions. By integrating these two methods in a single model that considers different types of interactions (both host and flow nodes), we aim to create a system that accurately represents the current state of a network and can also spot anomalies effectively while reducing false positives and negatives. Our innovative approach has demonstrated promising results, achieving an accuracy of 98% on the UNSW-NB15 dataset, significantly outperforming standalone GraphSAGE and GAT models. This underscores its potential as a robust framework for securing IoT networks against cyber threats and anomalies.

Marfo, William↗

Mesh-based super-resolution of fluid flows with multiscale graph neural networks

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on localized meshes of elements (or cells) directly. To facilitate mesh-based GNN representations in a manner similar to spectral (or finite) element discretizations, a baseline GNN layer (termed a message passing layer, which updates local node properties) is modified to account for synchronization of coincident graph nodes, rendering compatibility with commonly used element-based mesh connectivities. Furthermore, the architecture is multiscale in nature, and is comprised of a combination of coarse-scale and fine-scale message passing layer sequences (termed processors) separated by a graph unpooling layer. The coarse-scale processor embeds a query element (alongside a set number of neighboring coarse elements) into a single latent graph representation using coarse-scale synchronized message passing over the element neighborhood, and the fine-scale processor leverages additional message passing operations on this latent graph to correct for interpolation errors. Demonstration studies are performed using hexahedral mesh-based data from Taylor–Green Vortex and backward-facing step flow simulations at Reynolds numbers of 1600 and 3200. Through analysis of both global and local errors, the results ultimately show how the GNN is able to produce accurate super-resolved fields compared to targets in both coarse-scale and multiscale model configurations. Reconstruction errors for fixed architectures were found to increase in proportion to the Reynolds number. Geometry extrapolation studies on a separate cavity flow configuration show promising cross-mesh capabilities of the super-resolution strategy.

Backward-facing step↗

Deep-freeze graph training for latent learning

Scientific and engineering advances are primarily driven by multi-tier conceptual constructs and conditional theoretical frameworks. The theories allow predictions of hypothetical system responses, given a set of approximate conditions (ranges of applicability) imposed on latent parameters that cannot be measured directly. Learning to estimate the latent variables (Latent Learning) helps to pinpoint the anticipated range-edge anomalies and improves the confidence in interpretation, interpolation and extrapolation of limited experimental data. Due to high dimensionality and extreme non-linearity of the materials science problems, very large datasets are typically required for conventional data-driven model development. The vital experimental data collection, particularly on microstructural phases, is very challenging, which makes it difficult to compile a high-quality database. Incorporation of the domain knowledge into the computational graph structure, initialization and optimization processes presents a viable mechanism for developing accurate models, with limited datasets. Furthermore, this study successfully utilized the approach to build the Deep Freeze Graph (DeepFreG) by mapping known causality relationships and by digitizing empirical domain knowledge for Latent Learning (LL), with specific applications in materials science.

36 MATERIALS SCIENCE↗

Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance

The combination of machine learning (ML) models with chemistry-related tasks requires the description of molecular structures in a machine-readable way. The nature of these so-called molecular descriptors has a direct and major impact on the performance of ML models and remains an open problem in the field. Structural descriptors like SMILES strings or molecular graphs lack size-independence and can be memory intensive. Machine-learned descriptors can be of low dimensionality and constant size but lack physical significance and human interpretability. Sigma profiles, which are unnormalized histograms of the surface charge distributions of solvated molecules, combine physical significance with low dimensionality and size-independence, making them a suitable candidate for a universal molecular descriptor. However, their widespread adoption in ML applications requires open access to sigma profile generation, which is currently not available. This work details the development of OpenSPGen – an open-source tool for generating sigma profiles. Also presented are studies on the effect of different settings on the efficacy of the generated sigma profiles at predicting thermophysical material properties when used as inputs to a Gaussian process as a simple surrogate ML model. We find that a higher level of theory does not translate to more accurate results. We also provide further recommendations for sigma profile calculation and use in ML models.

Salih, Fathya Y. M. [University of Notre Dame, IN ↗