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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Domain-adversarial graph neural networks for Λ hyperon identification with CLAS12

Machine learning methods and in particular Graph Neural Networks (GNNs) have revolutionized many tasks within the high energy physics community. Particularly in the realm of jet tagging, GNNs and domain adaptation have been especially successful. However, applications with lower energy events have not received as much attention. Here, we report on the novel use of GNNs and a domain-adversarial training method to identify Λ hyperon events with the CLAS12 experiment at Jefferson Lab. The GNN method we have developed increases the purity of the Λ yield by a factor of 1.95 and by 1.82 using the domain-adversarial training. This work also provides a good benchmark for developing event tagging machine learning methods for the Λ and other channels at CLAS12 and other experiments, such as the planned Electron Ion Collider.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Classical combinatorial optimization scaling for random Ising models on 2D heavy-hex graphs

Motivated by near term quantum computing hardware limitations, combinatorial optimization problems that can be addressed by current quantum algorithms and noisy hardware with little or no overhead are used to probe capabilities of quantum algorithms such as the quantum approximate optimization algorithm. In this study, a specific class of near term quantum computing hardware defined combinatorial optimization problems, Ising models on heavy-hex graphs both with and without geometrically local cubic terms, are examined for their classical computational hardness via empirical computation time scaling quantification. Specifically the time-to-solution (TTS) metric using the classical heuristic simulated annealing is measured for finding optimal variable assignments (ground states), as well as the time required for the optimization software Gurobi to find an optimal variable assignment. Because of the sparsity of these Ising models, the classical algorithms are able to find optimal solutions efficiently even for large instances (i.e. 100 000 spin variables). The Ising models both with and without geometrically local cubic terms exhibit average-case linear-time or weakly quadratic scaling when solved exactly using Gurobi, and the Ising models with no cubic terms show evidence of exponential-time TTS scaling when sampled using simulated annealing. These findings point to the necessity of developing and testing more complex, namely more densely connected, optimization problems in order for quantum computing to ever have a practical advantage over classical computing. Our results are another illustration that different classical algorithms can indeed have exponentially different running times, thus making the identification of the best practical classical technique important in any quantum computing vs. classical computing comparison.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Multi-task graph neural networks for simultaneous prediction of global and atomic properties in ferromagnetic systems *

Abstract We introduce a multi-tasking graph convolutional neural network, HydraGNN, to simultaneously predict both global and atomic physical properties and demonstrate with ferromagnetic materials. We train HydraGNN on an open-source ab initio density functional theory (DFT) dataset for iron-platinum with a fixed body centered tetragonal lattice structure and fixed volume to simultaneously predict the mixing enthalpy (a global feature of the system), the atomic charge transfer, and the atomic magnetic moment across configurations that span the entire compositional range. By taking advantage of underlying physical correlations between material properties, multi-task learning (MTL) with HydraGNN provides effective training even with modest amounts of data. Moreover, this is achieved with just one architecture instead of three, as required by single-task learning (STL). The first convolutional layers of the HydraGNN architecture are shared by all learning tasks and extract features common to all material properties. The following layers discriminate the features of the different properties, the results of which are fed to the separate heads of the final layer to produce predictions. Numerical results show that HydraGNN effectively captures the relation between the configurational entropy and the material properties over the entire compositional range. Overall, the accuracy of simultaneous MTL predictions is comparable to the accuracy of the STL predictions. In addition, the computational cost of training HydraGNN for MTL is much lower than the original DFT calculations and also lower than training separate STL models for each property.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Predicting the von Neumann entanglement entropy using a graph neural network

Calculating the von Neumann entanglement entropy from experimental data is challenging due to its dependence on the complete wavefunction, forcing reliance on approximations such as classical mutual information (MI). We propose a machine learning approach using a graph neural network to predict the von Neumann entropy directly from experimentally accessible bitstrings. We test this approach on a Rydberg ladder system and achieve a mean absolute error of $3.6\,\times 10^{-3}$ when evaluating within the training range on a dataset with entropy values ranging from 0 to 1.9. The model achieves a mean absolute percentage error of 1.44% and outperforms MI-based bounds. When tested beyond the training range, the model maintains reasonable accuracy. Furthermore, we demonstrate that fine-tuning the model with small datasets significantly improves performance on data outside the original training range.

graph neural networks↗
DOE OSTI2026

Unsupervised atomic data mining via multi-kernel graph autoencoders for machine learning force fields

Constructing a chemically diverse dataset while avoiding sampling bias is critical to training efficient and generalizable force fields. However, in computational chemistry and materials science, many common dataset generation techniques are prone to oversampling regions of the potential energy surface. Furthermore, these regions can be difficult to identify and isolate from each other or may not align well with human intuition, making it challenging to systematically remove bias in the dataset. While traditional clustering and pruning (down-sampling) approaches can be useful for this, they can often lead to information loss or a failure to properly identify distinct regions of the potential energy surface due to difficulties associated with the high dimensionality of atomic descriptors. In this work, we introduce the Multi-kernel Edge Attention-based Graph Autoencoder (MEAGraph) model, an unsupervised approach for analyzing atomic datasets. MEAGraph combines multiple linear kernel transformations with attention-based message passing to capture geometric sensitivity and enable effective dataset pruning without relying on labels or extensive training. Demonstrated applications on niobium, tantalum, and iron datasets show that MEAGraph efficiently groups similar atomic environments, allowing for the use of basic pruning techniques for removing sampling bias. This approach provides an effective method for representation learning and clustering that can be used for data analysis, outlier detection, and dataset optimization.

Materials science↗
DOE OSTI2026

Enhancing transfer learning in angle-resolved photoemission spectroscopy (ARPES) with spatially-aware representations via graph convolution

A recent application of machine learning has been to spatially-resolved angle-resolved photoemission spectroscopy (ARPES). Here we advance the state-of-the-art by applying representational learning to transform ARPES data into an embedding space of a pre-trained self-supervised learning model, thus enhancing the pipeline that improves the bandstructure classification and domain assignment/segmentation performance compared to a k-means clustering method. In the current iteration, the real-space information is entered into the domain assignment through the graph convolution method, which improves the transfer learning performance of the original self-supervised model. Lastly, an unsupervised automated tool is developed that incorporates these techniques to enable automatic domain assignment.

ARPES↗
DOE OSTI2024

Identifying Sample Provenance From SEM/EDS Automated Particle Analysis via Few-Shot Learning Coupled With Similarity Graph Clustering

Automated particle analysis (APA) provides a vast amount of compositional data via energy-dispersive X-ray spectroscopy along with size and shape data via scanning electron microscopy for individual particles in a sample. In many instances, APA data are leveraged to support identification of the source of a sample based on the detection of particles of a specific composition. Often, the particles that provide context make up a minuscule portion of the sample. Additionally, the interpretation of complex samples can be difficult due to the diversity of compositions both in the mixture and within a particle. In this work, we demonstrate a method to compute and cluster similarity graphs that describe inter-particle relationships within a sample using a multi-modal few-shot learning neural network. Here, as a proof-of-concept, we show that samples known to have been exposed to gunshot residue can be distinguished from samples occasionally mistaken for gunshot residue. Our workflow builds upon standard APA techniques and data processing methods to unveil additional information in a readily interpretable and quantitatively comparable format.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2010

Quantum secret sharing with qudit graph states

We present a unified formalism for threshold quantum secret sharing using graph states of systems with prime dimension. We construct protocols for three varieties of secret sharing: with classical and quantum secrets shared between parties over both classical and quantum channels.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Geometry of loop quantum gravity on a graph

We discuss the meaning of geometrical constructions associated to loop quantum gravity states on a graph. In particular, we discuss the 'twisted geometries' and derive a simple relation between these and Regge geometries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Differentially Private Generation of Social Networks via Exponential Random Graph Models

Many social networks contain sensitive relational information. One approach to protect the sensitive relational information while offering flexibility for social network research and analysis is to release synthetic social networks at a pre-specified privacy risk level, given the original observed network. In this work, we propose the DP-ERGM procedure that synthesizes networks that satisfy the differential privacy (DP) via the exponential random graph model (EGRM). We apply DP-ERGM to a college student friendship network and compare its original network information preservation in the generated private networks with two other approaches: differentially private DyadWise Randomized Response (DWRR) and Sanitization of the Conditional probability of Edge given Attribute classes (SCEA). The results suggest that DP-EGRM preserves the original information significantly better than DWRR and SCEA in both network statistics and inferences from ERGMs and latent space models. In addition, DP-ERGM satisfies the node DP, a stronger notion of privacy than the edge DP that DWRR and SCEA satisfy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Automated Realistic Testbed Synthesis for Power System Communication Networks based on Graph Metrics

Communication networks are integral to modern power grid operations and are becoming increasingly critical as grid dynamics speed up and as more controls become closed-loop in form. Focusing on the interdependence between the physical grid and the communication system, we identify several key characteristics and typical graph properties based on analysis of a real communication system for a power grid. Moreover, an automated process was provided for synthetic testbed in the NS-3 simulator for the power system test case, and its network characteristics have been further derived for power system monitoring and control applications

Graph Analysis, Synthetic Testbed, communication n↗
DOE OSTI2015

Codesign Lessons Learned from Implementing Graph Matching on Multithreaded Architectures

Co-design of algorithms and architectures is an effective way to address the performance of irregular applications on multithreaded architectures. We explore the interplay between algorithm design and architectural features using graph matching as a case study. We present the key lessons that we have learnt as a means to influence co-design of algorithms and architecture for execution of data-intensive irregular workloads.

matching, graph algorithms, multithreaded architec↗
DOE OSTI2023

A Graph Convolutional Network for Active Distribution System Anomaly Detection Considering Measurement Spatial-Temporal Correlations

The accuracy of distribution system state estimation may be significantly impacted by the existence of bad measure-ments and unexpected topology errors. This paper proposes a data-driven Graph Convolutional Network (GCN) for anomaly detection, including bad measurements and topology change events. Compared to many existing machine learning approaches, the proposed approach embeds both spatial-temporal measure-ment correlations, which allows us to detect and distinguish different anomalies. Numerical results carried out on the IEEE 37-node system demonstrate that the proposed-based method can obtain high accuracy in detecting bad data and topology changes as compared to other approaches, even in the presence of high PV penetrations.

active distribution system↗
DOE OSTI2019

Generalized Graph Laplacian Based Anomaly Detection for Spatiotemporal MicroPMU Data

This letter develops a novel anomaly detection method using the generalized graph Laplacian (GGL) matrix to visualize the spatiotemporal relationship of distribution-level phasor measurement unit (uPMU) data. The uPMU data in a specific time horizon is segregated into multiple segments. An optimization problem formulated as a Lagrangian function is utilized to estimate the GGL matrix. During the iterative process, an optimal update is constituted as a quadratic program (QP) problem. To perform the uPMU-based spatiotemporal analysis, normalized diagonal elements of GGL matrix are proposed as a quantitative metric. The effectiveness of the developed method is demonstrated through real-world uPMU measurements gathered from test feeders in Riverside, CA.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Probabilistic Physics-Informed Graph Convolutional Network for Active Distribution System Voltage Prediction

Here this letter proposes a novel data-driven probabilistic physics-informed graph convolutional network (GCN) for active distribution system voltage prediction with PVs and EVs. It leverages both measurements and network topology to accurately and efficiently predict node voltages without the need for an accurate distribution system power flow model. The dropout-enabled Bayesian inference is developed to achieve uncertainty quantification of the voltage prediction. Thanks to the network model embedding, it also has robustness against topology changes, a key difference with existing machine learning-based approaches. Comparison results with other state-of-the-art machine learning methods on a realistic 759-node distribution system demonstrate that the proposed method can achieve better accuracy and robustness under different scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Analysis and Visualization of Discrete Fracture Networks Using a Flow Topology Graph

We present an analysis and visualization prototype using the concept of a flow topology graph (FTG) for characterization of flow in constrained networks, with a focus on discrete fracture networks (DFN), developed collaboratively by geoscientists and visualization scientists. Our method allows users to understand and evaluate flow and transport in DFN simulations by computing statistical distributions, segment paths of interest, and cluster particles based on their paths. The new approach enables domain scientists to evaluate the accuracy of the simulations, visualize features of interest, and compare multiple realizations over a specific domain of interest. Geoscientists can simulate complex transport phenomena modeling large sites for networks consisting of several thousand fractures without compromising the geometry of the network. However, few tools exist for performing higher-level analysis and visualization of simulated DFN data. The prototype system we present addresses this need. Here, we demonstrate its effectiveness for increasingly complex examples of DFNs, covering two distinct use cases - hydrocarbon extraction from unconventional resources and transport of dissolved contaminant from a spent nuclear fuel repository.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

3D liver segmentation using multiple region appearances and graph cuts

Purpose: Efficient and accurate 3D liver segmentations from contrast-enhanced computed tomography (CT) images play an important role in therapeutic strategies for hepatic diseases. However, inhomogeneous appearances, ambiguous boundaries, and large variance in shape often make it a challenging task. The existence of liver abnormalities poses further difficulty. Despite the significant intensity difference, liver tumors should be segmented as part of the liver. This study aims to address these challenges, especially when the target livers contain subregions with distinct appearances. Methods: The authors propose a novel multiregion-appearance based approach with graph cuts to delineate the liver surface. For livers with multiple subregions, a geodesic distance based appearance selection scheme is introduced to utilize proper appearance constraint for each subregion. A special case of the proposed method, which uses only one appearance constraint to segment the liver, is also presented. The segmentation process is modeled with energy functions incorporating both boundary and region information. Rather than a simple fixed combination, an adaptive balancing weight is introduced and learned from training sets. The proposed method only calls initialization inside the liver surface. No additional constraints from user interaction are utilized. Results: The proposed method was validated on 50 3D CT images from three datasets, i.e., Medical Image Computing and Computer Assisted Intervention (MICCAI) training and testing set, and local dataset. On MICCAI testing set, the proposed method achieved a total score of 83.4 ± 3.1, outperforming nonexpert manual segmentation (average score of 75.0). When applying their method to MICCAI training set and local dataset, it yielded a mean Dice similarity coefficient (DSC) of 97.7% ± 0.5% and 97.5% ± 0.4%, respectively. These results demonstrated the accuracy of the method when applied to different computed tomography (CT) datasets. In addition, user operator variability experiments showed its good reproducibility. Conclusions: A multiregion-appearance based method is proposed and evaluated to segment liver. This approach does not require prior model construction and so eliminates the burdens associated with model construction and matching. The proposed method provides comparable results with state-of-the-art methods. Validation results suggest that it may be suitable for the clinical use.

60 APPLIED LIFE SCIENCES↗