Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “network science”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
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)↗
NASA NTRS1974

Solar environment support for Skylab

Solar support for the ATM PIs (Apollo Telescope Mount Principle Investigators) and NASA was provided by NOAA's real-time data network through the NOAA-SOLAR facility in the ATM Science Support Room at Mission Control in Houston, Tex. Support was in the form of solar data - e.g., ground-based photographs of H-alpha (hydrogen-alpha), calcium, and magnetograms; voice/teletype reports of activity; analysis and forecasts; and assistance to the PIs and NASA as needed. This required establishing a communication system to a worldwide network of observatories, acquiring data transmission and dissemination equipment, and developing techniques to improve ATM related forecasts. This support began about one month before the first launch of the Skylab series and continued until splashdown of the last mission.

Hirman, J. W.↗
DOE OSTI2023

Bioimaging Science Program Principal Investigator Meetings Proceedings (2021)

As part of the 2021 Biological Systems Science Division (BSSD) Principal Investigator (PI) Meeting, the Bioimaging Science program (BSP), within BSSD's Biomolecular Characterization and Imaging Science portfolio, held its annual PI meeting virtually February 22–23. BSP's mission is to understand the translation of genomic information into the mechanisms that power living cells, communities of cells, and whole organisms. The goal of BSP is to develop new imaging and measurement technologies to visualize the spatial and temporal relationships of key metabolic processes governing phenotypic expression in plants and microbes. BSP convenes annual PI meetings to bring together its contributing investigators to review progress and current state-of-the-art bioimaging research. Holding the BSP meeting as part of the broader BSSD PI meeting allowed researchers to interact with the extended Genomic Science program community. This convergence provided a platform for networking and exchange of ideas, helping to forge new multidisciplinary collaborations among investigators from the two sister programs. An important highlight of the BSP meeting was the keynote presentation “Enhancing Fluorescence Microscopy with Computation” by Dr. Hari Shroff of the NIH National Institute of Biomedical Imaging and Bioengineering. All the BSP PIs made presentations describing their research focus and progress, and these were followed by roundtable discussions of each project. The meeting’s proceedings provide an outline of the program’s current state and potential future directions and opportunities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Uncertainty quantification of graph convolution neural network models of evolving processes

The application of neural network models to scientific machine learning tasks has proliferated in recent years. In particular, neural networks have proved to be adept at modeling processes with spatial–temporal complexity. Nevertheless, these highly parameterized models have garnered skepticism in their ability to produce outputs with quantified error bounds over the regimes of interest. Hence there is a need to find uncertainty quantification methods that are suitable for neural networks. In this work we present comparisons of the parametric uncertainty quantification of neural networks modeling complex spatial–temporal processes with Hamiltonian Monte Carlo and Stein variational gradient descent and its projected variant. Specifically we apply these methods to graph convolutional neural network models of evolving systems modeled with recurrent neural network and neural ordinary differential equations architectures. We show that Stein variational inference is a viable alternative to Monte Carlo methods with some clear advantages for complex neural network models. For our exemplars, Stein variational interference gave similar pushed forward uncertainty profiles through time compared to Hamiltonian Monte Carlo, albeit with generally more generous variance. As a result, projected Stein variational gradient descent also produced similar uncertainty profiles to the non-projected counterpart, but large reductions in the active weight space were confounded by the stability of the neural network predictions and the convoluted likelihood landscape.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generating synthetic signaling networks for in silico modeling studies

Predictive models of signaling pathways have proven to be difficult to develop. Reasons include the uncertainty in the number of species, the complexity in species’ interactions, and the sparseness and uncertainty in experimental data. Traditional approaches to developing mechanistic models rely on collecting experimental data and fitting a single model to that data. This approach works for simple systems but has proven unreliable for complex systems such as biological signaling networks. For example, uncertainty and sparseness of the data often result in overfitted models that have little predictive value beyond recapitulating the experimental data itself. Thus, there is a need to develop new approaches to create predictive mechanistic models of complex systems. However, to determine the effectiveness of any new algorithm, a baseline model is needed to test its performance. To meet this need, we developed a method for generating artificial synthetic networks that are reasonably realistic and thus can be treated as ground truth models. These synthetic models can then be used to generate synthetic data for developing and testing algorithms designed to recover the underlying network topology and associated parameters. Here, we describe a simple approach for generating synthetic signaling networks that can be used for this purpose.

42 ENGINEERING↗
NASA NTRS2000

Bridging the Gap from Networking Technologies to Applications: Workshop Report

The objective of the Next Generation Internet (NGI) Federal program is threefold, encompassing development of networking technologies, high-performance network testbeds, and revolutionary applications. There have been notable advances in emerging network technologies and several nationwide testbeds have been established, but the integration of emerging technologies into applications is lagging. To help bridge this gap between developers of NGI networking technologies and developers of NGI applications, the NASA Research and Education Network (NREN) project hosted a two-day workshop at NASA Ames Research Center in August 1999. This paper presents a summary of the results of this workshop and also describes some of the challenges NREN is facing while incorporating new technologies into HPCC and other NASA applications. The workshop focused on three technologies - Quality of Service (QoS), advanced multicast, and security-and five major NGI application areas - telemedicine, digital earth, digital video, distributed data-intensive applications, and computational infrastructure applications. Network technology experts, application developers, and NGI testbed representatives came together at the workshop to promote cross-fertilization between the groups. Presentations on the first day, including an overview of the three technologies, application case studies and testbed status reports, laid the foundation for discussions on the second day. The objective of these latter discussions, held within smaller breakout groups, was to establish a coherent picture of the current status of the various pieces of each of the three technologies, to create a roadmap outlining future technology development, and to offer technological guidance to application developers. In this paper we first present a brief overview of the NGI applications that were represented at the workshop, focusing on the identification of technological advances that have successfully been incorporated in each application and technological challenges that remain. Next we present the technology roadmaps that were created at the workshop, summarizing the status of various mechanisms that are currently under development and forecasting when various advances are likely to occur within the next one-to-three-year time span. Then we identify issues that were raised at the workshop that might hinder technology development or that might impede integration into NGI applications. We also report some specific guidelines that were offered at the workshop to enable application developers to integrate and effectively use emerging NGI technology building blocks. Finally, we describe NREN activities to incorporate emerging technologies into NASA applications. These activities include support for other NASA High-Performance Computing and Communications Program areas such as IPG (Information Power Grid), support for NASA science enterprises such as Earth science and Mars program prototyping activities, support for satellite/terrestrial networking applications such as the TransAtlantic and TransPacific demonstrations and the Interplanetary Internet, support for NASA telemedicine applications such as the Virtual Collaborative Clinic, and participation in NGI advanced technology testbed initiatives such as the QBone and the NTON/Supernet. For each activity we highlight the primary technological challenge that is associated with it.

Johnson, Marjory J.↗