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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 OSTI2023

Multiscale graph neural network autoencoders for interpretable scientific machine learning

The goal of this work is to address two limitations in autoencoder-based models: latent space interpretability and compatibility with unstructured meshes. This is accomplished here with the development of a novel graph neural network (GNN) autoencoding architecture with demonstrations on complex fluid flow applications. To address the first goal of interpretability, the GNN autoencoder achieves reduction in the number nodes in the encoding stage through an adaptive graph reduction procedure. Further, this reduction procedure essentially amounts to flowfieldconditioned node sampling and sensor identification, and produces interpretable latent graph representations tailored to the flowfield reconstruction task in the form of so-called masked fields. These masked fields allow the user to (a) visualize where in physical space a given latent graph is active, and (b) interpret the time-evolution of the latent graph connectivity in accordance with the time-evolution of unsteady flow features (e.g. recirculation zones, shear layers) in the domain. To address the goal of unstructured mesh compatibility, the autoencoding architecture utilizes a series of multi-scale message passing (MMP) layers, each of which models information exchange among node neighborhoods at various lengthscales. The MMP layer, which augments standard single-scale message passing with learnable coarsening operations, allows the decoder to more efficiently reconstruct the flowfield from the identified regions in the masked fields. Analysis of latent graphs produced by the autoencoder for various model settings are conducted using unstructured snapshot data sourced from large-eddy simulations in a backward-facing step (BFS) flow configuration with an OpenFOAM-based flow solver at high Reynolds numbers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets

Abstract Modern data mining methods have demonstrated effectiveness in comprehending and predicting materials properties. An essential component in the process of materials discovery is to know which material(s) will possess desirable properties. For many materials properties, performing experiments and density functional theory computations are costly and time-consuming. Hence, it is challenging to build accurate predictive models for such properties using conventional data mining methods due to the small amount of available data. Here we present a framework for materials property prediction tasks using structure information that leverages graph neural network-based architecture along with deep-transfer-learning techniques to drastically improve the model’s predictive ability on diverse materials (3D/2D, inorganic/organic, computational/experimental) data. We evaluated the proposed framework in cross-property and cross-materials class scenarios using 115 datasets to find that transfer learning models outperform the models trained from scratch in 104 cases, i.e., ≈90%, with additional benefits in performance for extrapolation problems. We believe the proposed framework can be widely useful in accelerating materials discovery in materials science.

Chemistry↗
DOE OSTI2022

Graph link prediction in computer networks using Poisson matrix factorisation

Graph link prediction is an important task in cybersecurity: relationships between entities within a computer network, such as users interacting with computers or system libraries and the corresponding processes that use them, can provide key insights into adversary behaviour. Poisson matrix factorisation (PMF) is a popular model for link prediction in large networks, particularly useful for its scalability. In this article PMF is extended to include scenarios that are commonly encountered in cybersecurity applications. Specifically, an extension is proposed to explicitly handle binary adjacency matrices and include known categorical covariates associated with the graph nodes. A seasonal PMF model is also presented to handle seasonal networks. To allow the methods to scale to large graphs, variational methods are discussed for performing fast inference. The results show an improved performance over the standard PMF model and other statistical network models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Graph Neural Network for Object Reconstruction in Liquid Argon Time Projection Chambers

The Exa.TrkX project presents a graph neural network (GNN) technique for low-level reconstruction of neutrino interactions in a Liquid Argon Time Projection Chamber (LArTPC). GNNs are still a relatively novel technique, and have shown great promise for similar reconstruction tasks in the Large Hadron Collider (LHC). Graphs describing particle interactions are formed by treating each detector hit as a node, with edges describing the relationships between hits. We utilise a multi-head attention message passing network which performs graph convolutions in order to label each node with a particle type.We present an updated variant of our GNN architecture, with several improvements. After testing the model on more realistic simulation with regions of unresponsive wires, the target was modified from edge classification to node classification in order to increase robustness. Removing edges as a classification target opens up a broader possibility space for edge-forming techniques; we explore the model’s performance across a variety of approaches, such as Delaunay triangulation, kNN, and radius-based methods. We also extend this model to the 3D context, sharing information between detector views. By using reconstructed 3D spacepoints to map detector hits from each wire plane, the model naively constructs 2D representations that are independent yet fully consistent.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Classical Simulation of Boson Sampling Based on Graph Structure

Boson sampling is a fundamentally and practically important task that can be used to demonstrate quantum supremacy using noisy intermediate-scale quantum devices. In this Letter, we present classical sampling algorithms for single-photon and Gaussian input states that take advantage of a graph structure of a linear-optical circuit. The algorithms’ complexity grows as so-called treewidth, which is closely related to the connectivity of a given linear-optical circuit. Using the algorithms, we study approximated simulations for local Haar-random linear-optical circuits. For equally spaced initial sources, we show that, when the circuit depth is less than the quadratic in the lattice spacing, the efficient simulation is possible with an exponentially small error. Notably, right after this depth, photons start to interfere each other and the algorithms’ complexity becomes subexponential in the number of sources, implying that there is a sharp transition of its complexity. Finally, when a circuit is sufficiently deep enough for photons to typically propagate to all modes, the complexity becomes exponential as generic sampling algorithms. We numerically implement a likelihood test with a recent Gaussian boson sampling experiment and show that the treewidth-based algorithm with a limited treewidth renders a larger likelihood than the experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1993

Planning Robot-Control Parameters With Qualitative Reasoning

Qualitative-reasoning planning algorithm helps to determine quantitative parameters controlling motion of robot. Algorithm regarded as performing search in multidimensional space of control parameters from starting point to goal region in which desired result of robotic manipulation achieved. Makes use of directed graph representing qualitative physical equations describing task, and interacts, at each sampling period, with history of quantitative control parameters and sensory data, to narrow search for reliable values of quantitative control parameters.

Peters, Stephen F.↗
DOE OSTI2025

Scalable edge clustering of dynamic graphs via weighted line graphs

Timestamped relational datasets consisting of records (or connections) between pairs of entities are ubiquitous in network science. For applications like peer-to-peer communication, email, various social network interactions, and computer network security, it is useful to organize these records into groups based on how and when they are occurring. Weighted line graphs offer a natural way to model how records are related in such datasets but for large real-world graph topologies, building and utilizing the line graph is prohibitively expensive. Here, we present the framework to cluster the edges of a dynamic graph via the associated line graph that contains two major contributions. The first is a method to work with the line graph implicitly and the second is a distributed scale implementation of an agglomerative hierarchical graph clustering algorithm. We outline a novel hierarchical dynamic graph edge clustering approach that efficiently breaks massive relational datasets into small sets of edges containing events at various timescales. This is in stark contrast to traditional graph clustering algorithms that prioritize highly connected (clique-like) community structures. Our approach relies on constructing a sufficient subgraph of a weighted line graph and applying a hierarchical agglomerative clustering. This approach is related to scalable techniques from spatial clustering, nonlinear-dimension reduction, topological data analysis, and draws particular inspiration from HDBSCAN. As an edge clustering, this method yields an overlapping node clustering. Our algorithm is parallelizable and we demonstrate efficient clustering of a billion-scale, real-world dynamic graph into small edge sets that correlate in topology and time. The entire clustering process for a graph with tens of billions of edges takes just a few minutes of run time on 256 nodes of a distributed compute environment. We argue how the output of the edge clustering is useful for a multitude of data visualization and powerful machine learning tasks, both involving the original massive dynamic graph data and metadata associated with the nodes and edges. Finally, we describe how this approach can be extended to dynamic hypergraphs and dynamic graphs/hypergraphs with unstructured data living on vertices and edges.

Data Analysis↗
DOE OSTI2024

PlasmoData.jl — A Julia framework for modeling and analyzing complex data as graphs

Datasets encountered in scientific and engineering applications appear in complex formats (e.g., images, multivariate time series, molecules, video, text strings, networks). Graph theory provides a unifying framework to model such datasets and enables the use of powerful tools that can help analyze, visualize, and extract value from data. In this work, we present PlasmoData.jl, an open-source, Julia framework that uses concepts of graph theory to facilitate the modeling and analysis of complex datasets. The core of our framework is a general data modeling abstraction, which we call a DataGraph. We show how the abstraction and software implementation can be used to represent diverse data objects as graphs and to enable the use of tools from topology, graph theory, and machine learning (e.g., graph neural networks) to conduct a variety of tasks. We illustrate the versatility of the framework by using real datasets: (i) an image classification problem using topological data analysis to extract features from the graph model to train machine learning models; (ii) a disease outbreak problem where we model multivariate time series as graphs to detect abnormal events; and (iii) a technology pathway analysis problem where we highlight how we can use graphs to navigate connectivity. Further, our discussion also highlights how PlasmoData.jl leverages native Julia capabilities to enable compact syntax, scalable computations, and interfaces with diverse packages. Overall, we show that the DataGraph abstraction and PlasmoData.jl Julia package are able to model data within graphs and enable useful analysis.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Batch Active Learning for Multispectral and Hyperspectral Image Segmentation Using Similarity Graphs

Abstract Graph learning, when used as a semi-supervised learning (SSL) method, performs well for classification tasks with a low label rate. We provide a graph-based batch active learning pipeline for pixel/patch neighborhood multi- or hyperspectral image segmentation. Our batch active learning approach selects a collection of unlabeled pixels that satisfy a graph local maximum constraint for the active learning acquisition function that determines the relative importance of each pixel to the classification. This work builds on recent advances in the design of novel active learning acquisition functions (e.g., the Model Change approach in arXiv:2110.07739) while adding important further developments including patch-neighborhood image analysis and batch active learning methods to further increase the accuracy and greatly increase the computational efficiency of these methods. In addition to improvements in the accuracy, our approach can greatly reduce the number of labeled pixels needed to achieve the same level of the accuracy based on randomly selected labeled pixels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Augmenting Graph Convolution with Distance Preserving Embedding for Improved Learning

Graph convolution incorporates topological information of a graph into learning. Message passing corresponds to traversal of a local neighborhood in classical graph algorithms. We show that incorporating additional global structures, such as shortest paths, through distance preserving embedding can improve performance. Our approach, Gavotte, significantly improves the performance of a range of popular graph neu-ral networks such as GCN, GA T,Graph SAGE, and GCNII for transductive learning. Gavotte also improves the performance of graph neural networks for full-supervised tasks, albeit to a smaller degree. As high-quality embeddings are generated by Gavotte as a by-product, we leverage clustering algorithms on these embed dings to augment the training set and introduce Gavotte+. Our results of Gavotte+ on datasets with very few labels demonstrate the advantage of augmenting graph convolution with distance preserving embedding.

Cong, Guojing↗
DOE OSTI2021

Co-design of Advanced Architectures for Graph Analytics using Machine Learning

A graph is an excellent way of representing relationships among entities. We can use graph analytics to synthesize and analyze such relational data, and extract relevant features that are useful for various tasks such as machine learning. Considering the crucial role of graph analytics in various domains, it is important and timely to investigate the right hardware configurations that can achieve optimal performance for graph workloads on future high-performance computing systems. Design space exploration studies facilitate the selection of appropriate configurations (e.g. memory) to achieve a desired system performance. Recently, the approach of accelerating graph analytics using persistent non-volatile memory has gained a lot of attention. Traditional system simulators such as Gem5 and NVMain can be used to explore the design space of these advanced memory architectures for graph workloads. However, these simulators are slow in execution thus limiting the efficiency of design space exploration studies. To overcome this challenge, we proposed a machine learning based approach to co-design advanced memory architectures for graph workloads. We tested our approach with DRAM, non-volatile memory, and hybrid memory (DRAM+NVM) using a breadth first search benchmark algorithm. Our results showed the applicability of the proposed machine learning based approach to the co-design of the advanced memory architectures. In this paper, we provide recommendations on selecting advanced memory architectures to achieve desired performance for graph workloads. We also discuss the performances of different machine learning models that were considered in this study.

Kurte, Kuldeep↗
DOE OSTI2022

GCoD: Graph Convolutional Network Acceleration via Dedicated Algorithm and Accelerator Co-Design

Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art graph learning model. However, it remains notoriously challenging to inference GCNs over large graph datasets, limiting their application to large real-world graphs and hindering the exploration of deeper and more sophisticated GCN graphs. This is because real-world graphs can be extremely large and sparse. Furthermore, the node degree of GCNs tends to follow the power-law distribution and therefore have highly irregular adjacency matrices, resulting in prohibitive inefficiencies in both data processing and movement and thus substantially limiting the achievable GCN acceleration efficiency. To this end, this paper proposes the first GCN algorithm and accelerator Co-Design framework dubbed GCoD which can largely alleviate the aforementioned GCN irregularity and boost GCNs' inference efficiency. Specifically, on the algorithm level, GCoD integrates a divide and conquer GCN training strategy that polarizes the graphs to be either denser or sparser in local neighborhoods without compromising the model accuracy, resulting in graph adjacency matrices that (mostly) have merely two levels of workload and enjoys largely enhanced regularity and thus ease of acceleration. On the hardware level, we further develop a dedicated two-pronged accelerator with a separated engine to process each of the aforementioned workloads, further boosting the overall utilization and acceleration efficiency. Extensive experiments and ablation studies validate that our GCoD consistently outperforms state-of-the-art designs in terms of accelerator efficiency while maintaining or even improving the task accuracy. Additionally, we visualize GCoD trained graph adjacency matrices to better understand its advantages. All codes and pre-trained models will be released upon acceptance.

You, Haoran↗
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 OSTI2024

Chemical reaction enhanced graph learning for molecule representation

Abstract Motivation Molecular representation learning (MRL) models molecules with low-dimensional vectors to support biological and chemical applications. Current methods primarily rely on intrinsic molecular information to learn molecular representations, but they often overlook effectively integrating domain knowledge into MRL. Results In this article, we develop a reaction-enhanced graph learning (RXGL) framework for MRL, utilizing chemical reactions as domain knowledge. RXGL introduces dual graph learning modules to model molecule representation. One module employs graph convolutions on molecular graphs to capture molecule structures. The other module constructs a reaction-aware graph from chemical reactions and designs a novel graph attention network on this graph to integrate reaction-level relations into molecular modeling. To refine molecule representations, we design a reaction-based relation learning task, which considers the relations between the reactant and product sides in reactions. In addition, we introduce a cross-view contrastive task to strengthen the cooperative associations between molecular and reaction-aware graph learning. Experiment results show that our RXGL achieves strong performance in various downstream tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation The code is publicly available at https://github.com/coder-ACAC/RLM.

Biochemistry & Molecular Biology↗
DOE OSTI2025

Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling

Atomistic materials modeling is a critical task with wide-ranging applications, from drug discovery to materials science, where accurate predictions of the target material property can lead to significant advancements in scientific discovery. Graph Neural Networks (GNNs) represent the state-of-the-art approach for modeling atomistic material data thanks to their capacity to capture complex relational structures. While machine learning performance has historically improved with larger models and datasets, GNNs for atomistic materials modeling remain relatively small compared to large language models (LLMs), which leverage billions of parameters and terabyte-scale datasets to achieve remarkable performance in their respective domains. To address this gap, we explore the scaling limits of GNNs for atomistic materials modeling by developing a foundational model with billions of parameters, trained on extensive datasets in terabytescale. Our approach incorporates techniques from LLM libraries to efficiently manage large-scale data and models, enabling both effective training and deployment of these large-scale GNN models. This work addresses three fundamental questions in scaling GNNs: the potential for scaling GNN model architectures, the effect of dataset size on model accuracy, and the applicability of LLM-inspired techniques to GNN architectures. Specifically, the outcomes of this study include (1) insights into the scaling laws for GNNs, highlighting the relationship between model size, dataset volume, and accuracy, (2) a foundational GNN model optimized for atomistic materials modeling, and (3) a GNN codebase enhanced with advanced LLM-based training techniques. Our findings lay the groundwork for large-scale GNNs with billions of parameters and terabyte-scale datasets, establishing a scalable pathway for future advancements in atomistic materials modeling.

Li, Chaojian [ORNL] (ORCID:0000000340309777)↗
DOE OSTI2025

CSGL: chemical synthesis graph learning for molecule representation

Abstract Motivation Molecule representation learning (MRL) translates molecules into a real vector space, serving as input to downstream tasks in biology, chemistry, and computer science. This article introduces a chemical synthesis graph learning (CSGL) framework, which enhances MRL by considering both the atomic structures of molecules and their roles in chemical reactions through a hierarchical graph representation. Specifically, molecules are first modeled based on their molecular graphs, which capture atomic-level structural information. They are then further refined using a chemical synthesis graph, where nodes represent reactant and product molecule sets, and edges encode chemical transformations between reactants and products (e.g. changes in molecular structures). CSGL optimizes molecular embeddings of reactant and product nodes in a fashion that ensures the embeddings conform to a chemical balance constraint. Results Experimental results show that our method CSGL achieves strong performance on a variety of tasks, including product prediction, reaction classification, and molecular property prediction. Availability and implementation https://github.com/li-2023/CSGL.

Biochemistry & Molecular Biology↗
NASA NTRS1991

The effect of global visual flow on simulator sickness

Simulator-induced sickness is investigated in experiments performed at the NASA Ames Army Crew Station Research Facility using the fixed-base helmet-mounted-display flight simulator described by Lypaczewski et al. (1986). The focus of the tests was on the possible roles of (1) global visual flow, as defined by Warren et al. (1982), and (2) maneuvering intensity (in the conflict hypothesis of Reason and Brand, 1975). The results, based on subjective evaluations, physiological measurements, and physical tests on 19 Army helicopter pilots performing a 40-min river-valley following task, are presented in extensive tables and graphs and discussed. The data are found to be in agreement with (1) and inconsistent with (2), indicating more sickness at lower altitude instead of with increased maneuvering. Shorter simulator sessions and postponement of low-altitude work until later in the training period are recommended.

Sharkey, Thomas J.↗
NASA NTRS1990

Event driven executive

Tasks may be planned for execution on a single processor or are split up by the designer for execution among a plurality of signal processors. The tasks are modeled using a design aid called a precedence graph, from which a dependency table and a prerequisite table are established for reference within each processor. During execution, at the completion of a given task, an end of task interrupt is provided from any processor which has completed a task to any and all other processors including itself in which completion of that task is a prerequisite for commencement of any dependent tasks. The relevant updated data may be transferred by the processor either before or after signalling task completion to the processors needing the updated data prior to commencing execution of the dependent tasks. Coherency may be ensured, however, by sending the data before the interrupt. When the end of task interrupt is received in a processor, its dependency table is consulted to determine those tasks dependent upon completion of the task which has just been signalled as completed, and task dependency signals indicative thereof are provided and stored in a current status list of a prerequisite table. The current status of all current prerequisites are compared to the complete prerequisites listed for all affected tasks and those tasks for which the comparison indicates that all prerequisites have been met are queued for execution in a selected order.

Tulpule, Bhalchandra R.↗