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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Accelerating computational fluid dynamics simulation of post-combustion carbon capture modeling with MeshGraphNets

Packed columns are commonly used in post-combustion processes to capture CO 2 emissions by providing enhanced contact area between a CO 2 -laden gas and CO 2 -absorbing solvent. To study and optimize solvent-based post-combustion carbon capture systems (CCSs), computational fluid dynamics (CFD) can be used to model the liquid–gas countercurrent flow hydrodynamics in these columns and derive key determinants of CO 2 -capture efficiency. However, the large design space of these systems hinders the application of CFD for design optimization due to its high computational cost. In contrast, data-driven modeling approaches can produce fast surrogates to study large-scale physics problems. We build our surrogates using MeshGraphNets (MGN), a graph neural network framework that efficiently learns and produces mesh-based simulations. We apply MGN to a random packed column modeled with over 160K graph nodes and a design space consisting of three key input parameters: solvent surface tension, inlet velocity, and contact angle. Our models can adapt to a wide range of these parameters and accurately predict the complex interactions within the system at rates over 1700 times faster than CFD, affirming its practicality in downstream design optimization tasks. This underscores the robustness and versatility of MGN in modeling complex fluid dynamics for large-scale CCS analyses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Accelerating matrix-centric graph processing on GPUs through bit-level optimizations

Even though it is well known that binary values are common in graph applications (e.g., adjacency matrix), how to leverage the phenomenon for efficiency has not yet been adequately explored. This paper presents a systematic study on how to unlock the potential of the bit-level optimizations of graph computations that involve binary values. It proposes a two-level representation named Bit-Block Compressed Sparse Row (B2SR) and presents a series of optimizations to the graph operations on B2SR by the intrinsics of modern GPUs. It additionally introduces Deep Reinforcement Learning (DRL) as an efficient way to best configure the bit-level optimizations on the fly. Additionally, the DQN-based adaptive tile size selector with dedicated model training can reach 68% prediction accuracy. Evaluations on NVIDIA Pascal and Volta GPUs show that the optimizations bring up to 40× and 6555× for essential GraphBLAS kernels SpMV and SpGEMM, respectively, making GraphBLAS-based BFS accelerate up to 433×, SSSP, PR, and CC up to 35×, and TC up to 52×.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A framework to evaluate machine learning crystal stability predictions

The rapid adoption of machine learning in various scientific domains calls for the development of best practices and community agreed-upon benchmarking tasks and metrics. We present Matbench Discovery as an example evaluation framework for machine learning energy models, here applied as pre-filters to first-principles computed data in a high-throughput search for stable inorganic crystals. We address the disconnect between (1) thermodynamic stability and formation energy and (2) retrospective and prospective benchmarking for materials discovery. Alongside this paper, we publish a Python package to aid with future model submissions and a growing online leaderboard with adaptive user-defined weighting of various performance metrics allowing researchers to prioritize the metrics they value most. To answer the question of which machine learning methodology performs best at materials discovery, our initial release includes random forests, graph neural networks, one-shot predictors, iterative Bayesian optimizers and universal interatomic potentials. We highlight a misalignment between commonly used regression metrics and more task-relevant classification metrics for materials discovery. Accurate regressors are susceptible to unexpectedly high false-positive rates if those accurate predictions lie close to the decision boundary at 0 eV per atom above the convex hull. The benchmark results demonstrate that universal interatomic potentials have advanced sufficiently to effectively and cheaply pre-screen thermodynamic stable hypothetical materials in future expansions of high-throughput materials databases.

Riebesell, Janosh↗
DOE OSTI2023

HBMax: Optimizing Memory Efficiency for Parallel Influence Maximization on Multicore Architectures

The goal of influence maximization is to select k most-influential vertices or seeds in a network, where influence is defined by a given diffusion process. The problem has a number of important applications such as viral marketing, information spread, and epidemic control. Although computing optimal seed set is NP-Hard, due to the submodular nature of the problem efficient approximation algorithms exist. However, even state-of-the-art parallel implementations are limited by a sampling step that incurs large memory footprints. This in turn limits the problem size reach and approximation quality. In this work, we study the memory footprint of the sampling process collecting reverse reachability information in the IMM algorithm over large real-world social networks. We present an adaptive and memory-efficient optimization approach for a state-of-the-art multi-threaded parallel influence maximization algorithm. Our approach,HuffMax, uses a portion of the reverse reachable (RR) sets collected by the algorithm to learn the characteristics of the graph. Then, it compresses the intermediate reverse reachability information with Huffman coding, and queries directly on the compressed data to preserve the memory savings obtained through compression. We also propose an efficient sampling strategy based on the distribution of RR sets, which can further reduce the computation time for typical social networks with long-tail distributions. Considering a NUMA architecture, we scale up our solution on 128-core CPUs and reduce the memory footprint by up to 45.7% with negligible time overhead (or even faster) and without perceivable loss of accuracy.

Chen, Xinyu↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
DOE OSTI2024

Efficient Anomaly Detection Driven By Different Machine Learning Architectures And Models

The rapid growth and ubiquitous adoption of the internet and cyber-physical systems (CPS) have fundamentally transformed modern communication, work, and human-system interactions. While networks now form the backbone of critical digital ecosystems, enabling seamless data transmission across diverse, interconnected systems, this increased connectivity also expands the attack surface, making real-time detection of network intrusions and anomalies a pressing challenge. Detecting unusual activities within network infrastructure requires advanced data traffic analysis to differentiate between legitimate and malicious interactions. Traditional approaches to network anomaly detectionâ??such as rule-based and signature-based systemsâ??often depend on predefined patterns to identify known anomalies, limiting their effectiveness against emerging, stealthy, or previously unseen threats. These conventional methods suffer from high false alarm rates and fail to adapt to the ever-evolving nature of network traffic, particularly in large-scale, decentralized environments where data volume, velocity, and variety are constantly increasing. This dissertation presents artificial intelligence (AI)-driven approaches to anomaly detection that leverage graphics processing unit (GPU)-enabled high-performance computing (HPC) platforms for processing massive network traffic data and monitoring the components of cyber-physical systems (CPS) for potentially hazardous conditions. The research advances several key contributions: (1) Designing efficient machine learning techniques for CPS condition monitoring and anomaly detection; (2) enabling federated learning (FL) frameworks that enable distributed detection while preserving data privacy and system resilience; (3) exploring graph-based methodologies combining graph neural networks (GNN) and graph machine learning (ML) approaches for the Internet of Things (IoT) and automotive network security, and (4) performing distributed edge computing optimizations that integrate FL with scalable technologies for reduced communication overhead. Through extensive experiments, these methodologies demonstrate that complex anomaly detection and condition monitoring tasks can be achieved while balancing computational efficiency and detection accuracy through fine-grained network information processing. The frameworks developed in this research establish a robust foundation for network anomaly detection, providing scalable, adaptive, and privacy-preserving solutions for safeguarding CPS and IoT networks in an increasingly interconnected digital landscape. The practical implications of these research findings are significant, as they can inform the development of next-generation network security systems and contribute to the protection of critical infrastructure against sophisticated cyber attacks.

Marfo, William↗
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 OSTI2025

Meta-Learning Enhanced Physics-Informed Graph Attention Convolutional Network for Distribution Power System State Estimation

Promptly perceiving distribution system states is challenged by frequent topology changes and uncertain power injections. To address these issues, a Meta-learning enhanced physics-informed graph attention convolutional network (Meta-PIGACN) model is proposed to handle topological variability in distribution system state estimation (DSSE). Specifically, physics information is integrated into the graph convolutional network, enabling a physics-informed edge-weighting process that incorporates physical information to control the aggregation of neighboring nodes. Besides, the graph attention mechanism automatically adjusts the importance of different neighboring nodes, allowing the capture and preservation of inherent system features across varying topologies, thereby improving state estimation accuracy. Furthermore, meta-learning is proposed to acquire empirical knowledge across multiple topologies so that the model can rapidly adapt to new configurations through iterative gradient descent updates even in large-scale systems. In conclusion, the simulation results based on the 33/118/1746-node distribution systems show the high accuracy and efficiency of the proposed model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

HydraGNN_GFM_FineTuning4Materials v1.0

This repository enables fine-tuning of the HydraGNN Predictive GFM 2026 — an open-source ensemble of pre-trained graph foundation models for atomistic materials modeling, developed at Oak Ridge National Laboratory. The GFM 2026 is freely available and downloadable via Globus from the OLCF Data Constellation (DOI: 10.13139/OLCF/2562660). Starting from these pre-trained weights, this repository provides a complete transfer learning pipeline for adapting the GFM ensemble to domain-specific molecular and materials property prediction tasks. It includes: 1) Utilities for ensemble fine-tuning with task-specific output heads 2) Example pipelines for eight widely-used materials and molecular datasets 3) Tools for model adaptation and head configuration 4) Data preprocessing utilities for each supported dataset 5) Benchmarking and evaluation scripts

Ungerboeck, Linda↗
DOE OSTI2022

Learning Optimal Multigrid Smoothers via Neural Networks

Multigrid methods are one of the most efficient techniques for solving large sparse linear systems arising from partial differential equations (PDEs) and graph Laplacians from machine learning applications. One of the key components of multigrid is smoothing, which aims at reducing high-frequency errors on each grid level. However, finding optimal smoothing algorithms is problem-dependent and can impose challenges for many problems. In this paper, we propose an efficient adaptive framework for learning optimized smoothers from operator stencils in the form of convolutional neural networks (CNNs). Here, the CNNs are trained on small-scale problems from a given type of PDEs based on a supervised loss function derived from multigrid convergence theories and can be applied to large-scale problems of the same class of PDEs. Numerical results on anisotropic rotated Laplacian problems and variable coefficient diffusion problems demonstrate improved convergence rates and solution time compared with classical hand-crafted relaxation methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Charged Particle Tracking via Edge-Classifying Interaction Networks

Recent work has demonstrated that geometric deep learning methods such as graph neural networks (GNNs) are well suited to address a variety of reconstruction problems in high-energy particle physics. In particular, particle tracking data are naturally represented as a graph by identifying silicon tracker hits as nodes and particle trajectories as edges, given a set of hypothesized edges, edge-classifying GNNs identify those corresponding to real particle trajectories. In this work, we adapt the physics-motivated interaction network (IN) GNN toward the problem of particle tracking in pileup conditions similar to those expected at the high-luminosity Large Hadron Collider. Assuming idealized hit filtering at various particle momenta thresholds, we demonstrate the IN’s excellent edge-classification accuracy and tracking efficiency through a suite of measurements at each stage of GNN-based tracking: graph construction, edge classification, and track building. The proposed IN architecture is substantially smaller than previously studied GNN tracking architectures; this is particularly promising as a reduction in size is critical for enabling GNN-based tracking in constrained computing environments. Furthermore, the IN may be represented as either a set of explicit matrix operations or a message passing GNN. Efforts are underway to accelerate each representation via heterogeneous computing resources towards both high-level and low-latency triggering applications.

accelerator physics↗
DOE OSTI2020

Summer Proceedings 2019

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers and heterogeneous computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program includes the organization of a weekly seminar series and the publication of this summer proceedings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

CSRI Summer Proceedings 2020

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program is organized by CSRI and typically includes the organization of a weekly seminar series and the publication of a summer proceedings. In 2020, the CSRI summer program was executed completely virtually; all student interns worked from home, due to the COVID-19 pandemic.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Physics-informed graphical neural network for power system state estimation

State estimation is highly critical for accurately observing the dynamic behavior of the power grids and minimizing risks from cyber threats. However, existing state estimation methods encounter challenges in accurately capturing power system dynamics, primarily because of limitations in encoding the grid topology and sparse measurements. Here, this paper proposes a physics-informed graphical learning state estimation method to address these limitations by leveraging both domain physical knowledge and a graph neural network (GNN). We employ a GNN architecture that can handle the graph-structured data of power systems more effectively than traditional data-driven methods. The physics-based knowledge is constructed from the branch current formulation, making the approach adaptable to both transmission and distribution systems. The validation results of three IEEE test systems show that the proposed method can achieve lower mean square error more than 20% than the conventional methods.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Trajectory design via unsupervised probabilistic learning on optimal manifolds

Abstract This article illustrates the use of unsupervised probabilistic learning techniques for the analysis of planetary reentry trajectories. A three-degree-of-freedom model was employed to generate optimal trajectories that comprise the training datasets. The algorithm first extracts the intrinsic structure in the data via a diffusion map approach. We find that data resides on manifolds of much lower dimensionality compared to the high-dimensional state space that describes each trajectory. Using the diffusion coordinates on the graph of training samples, the probabilistic framework subsequently augments the original data with samples that are statistically consistent with the original set. The augmented samples are then used to construct conditional statistics that are ultimately assembled in a path planning algorithm. In this framework, the controls are determined stage by stage during the flight to adapt to changing mission objectives in real-time.

42 ENGINEERING↗
DOE OSTI2022

Spatiotemporal Graph Convolutional Networks for Earthquake Source Characterization

Abstract Accurate earthquake location and magnitude estimation play critical roles in seismology. Recent deep learning frameworks have produced encouraging results on various seismological tasks (e.g., earthquake detection, phase picking, seismic classification, and earthquake early warning). Many existing machine learning earthquake location methods utilize waveform information from a single station. However, multiple stations contain more complete information for earthquake source characterization. Inspired by recent successes in applying graph neural networks (GNNs) in graph‐structured data, we develop a Spatiotemporal Graph Neural Network (STGNN) for estimating earthquake locations and magnitudes. Our graph neural network leverages geographical and waveform information from multiple stations to construct graphs automatically and dynamically by adaptive message passing based on graphs' edges. Using a recent graph neural network and a fully convolutional neural network as baselines, we apply STGNN to earthquakes recorded by the Southern California Seismic Network from 2000 to 2019 and earthquakes collected in Oklahoma from 2014 to 2015. STGNN yields more accurate earthquake locations than those obtained by the baseline models and performs comparably in terms of depth and magnitude prediction, though the ability to predict depth and magnitude remains weak for all tested models. Our work demonstrates the potential of using GNNs and multiple stations for better automatic estimation of earthquake epicenters.

58 GEOSCIENCES↗
DOE OSTI2025

ACES-GNN: can graph neural network learn to explain activity cliffs?

Graph Neural Networks (GNNs) have revolutionized molecular property prediction by leveraging graph-based representations, yet their opaque decision-making processes hinder broader adoption in drug discovery. This study introduces the Activity-Cliff-Explanation-Supervised GNN (ACES-GNN) framework, designed to simultaneously improve predictive accuracy and interpretability by integrating explanation supervision for activity cliffs (ACs) into GNN training. ACs, defined by structurally similar molecules with significant potency differences, pose challenges for traditional models due to their reliance on shared structural features. By aligning model attributions with chemist-friendly interpretations, the ACES-GNN framework bridges the gap between prediction and explanation. Validated across 30 pharmacological targets, ACES-GNN consistently enhances both predictive accuracy and attribution quality for ACs compared to unsupervised GNNs. Our results demonstrate a positive correlation between improved predictions and accurate explanations, offering a robust and adaptable framework to better understand and interpret ACs. This work underscores the potential of explanation-guided learning to advance interpretable artificial intelligence in molecular modeling and drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Privacy First Path Analysis using Clickstream Data

In the modern digital economy, data-driven decision making is crucial for effectively meeting the ever-evolving demands of consumer engagement and satisfaction. Clickstream data has become invaluable for understanding customer behavior, yet concerns over privacy and security persist, especially with some internet service providers profiting from its sale. This article introduces an innovative methodology that blends experiential learning with advanced cryptographic techniques, including differential privacy and graph analytics. The core objective of this methodology is to estimate Customer Lifetime Value (CLV) by analyzing clickstream data, achieving an average prediction accuracy of 92.4% in user engagement levels while ensuring user anonymity through Recency, Frequency, and Monetary (RFM) analysis. Our study introduces the concept of a “data depositor” and a privacy manager, employing the composition theorem to merge non-adaptive queries effectively. Privacy budgets (? = 1.0, d = 10-5), sensitivity-specific techniques, and data partitioning were applied. Randomization and noise addition protect data integrity, with special handling for categorical values. This approach, differing from prior studies, offers a 12.6% improvement in privacy-preserving targeting accuracy while maintaining strict confidentiality, presenting a novel path forward in data-driven decision-making.

Frequency and Monetary (RFM) analysis↗