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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 523 records · Page 29

Input specific neural networks

Neural networks have emerged as powerful tools for mapping between inputs and outputs. However, their black-box nature limits the ability to encode or impose specific structural relationships between inputs and outputs. Many scientific and engineering problems, such as constitutive modeling in solid mechanics, require networks that can enforce convexity, monotonicity, or other structural constraints to ensure physical consistency. Here, we introduce the Input Specific Neural Network (ISNN), a new architecture that enables multiple, distinct constraints to be imposed on different input subsets for scalar-valued outputs. This framework unifies convex, monotone–convex, monotone, and arbitrary mappings within a single network for the first time. Two ISNN architectures with analytical first- and second-order derivatives are developed. We demonstrate the performance on synthetic toy problems, inverse problems in isotropic hyperelasticity, and finite element simulations. ISNNs achieve improved extrapolation behavior, require fewer invariant inputs than standard input convex networks for polyconvex potentials, and enable significant computational savings via manual differentiation. We also show how ISNNs can be used to learn structural relationships between inputs and outputs via a binary gating mechanism. Particularly, ISNNs are employed to model a homogenized anisotropic free energy potential in a decoupled multiscale setting. The network learns whether or not the potential should be modeled as polyconvex and retains only the relevant layers while using the minimum number of inputs. ISNNs provide a flexible foundation for embedding structural priors into neural networks, enhancing both interpretability and stability. They are broadly applicable across computational mechanics and other scientific domains requiring constrained functional relationships.

Jadoon, Asghar A. [Univ. of Texas, Austin, TX (Uni↗

Quo vadimus? The 21st Century and multimedia

The concept is related of computer driven multimedia to the NASA Scientific and Technical Information Program (STIP). Multimedia is defined here as computer integration and output of text, animation, audio, video, and graphics. Multimedia is the stage of computer based information that allows access to experience. The concepts are also drawn in of hypermedia, intermedia, interactive multimedia, hypertext, imaging, cyberspace, and virtual reality. Examples of these technology developments are given for NASA, private industry, and academia. Examples of concurrent technology developments and implementations are given to show how these technologies, along with multimedia, have put us at the threshold of the 21st century. The STI Program sees multimedia as an opportunity for revolutionizing the way STI is managed.

Kuhn, Allan D.↗

Development of multi-scale computational frameworks to solve fusion materials science challenges

Over the past two decades, the US-DOE has funded multiple projects that rely on high-performance computing and exascale computing platforms to accelerate scientific discoveries and address grand scientific challenges, such as harnessing fusion energy. In this article, we review in detail one of these efforts aimed at enhancing our capability to model plasma-facing materials subject to plasma and high-energy ion/neutron irradiation. The plasma surface interactions project has built a multi-scale modeling framework where many of the plasma- and high-energy ion/neutron irradiation-induced effects occurring in tungsten are explored. Here, this knowledge is used to develop atomistically-informed, high-fidelity continuum and meso-scale models that can be validated against experiments. We review the developments within this project, with attention to experimental validation efforts, and specifically highlight activities associated with: helium bubble bursting and equation of state, and hydrogen-helium interactions in tungsten; atomistically-informed model development for beryllium-tungsten material mixing; coupling of scrape-of-layer plasma, sheath and material models; and coupling of stochastic cluster-dynamics and crystal plasticity models to address radiation effects in tungsten under stress. Finally, we present how the project is preparing for future computational architectures, for instance through efforts to adapt atomistic methods to exascale computing.

36 MATERIALS SCIENCE↗

Research and Educational Opportunities with NASA GSFC

The research carried out in the Earth sciences at NASA's Goddard Space Flight Center will be the focus of the presentation. These research interests span the full breath of disciplines in Earth System Science. Branches and research groups focus on areas as diverse as planetary geomagnetics and atmospheric chemistry. There are 4 major laboratories in the directorate and 2 organizations that focus on scientific information technology. These laboratories focus on atmospheric sciences (atmospheric chemistry, climate and radiation, regional processes, atmospheric modeling), hydrological sciences (snow, ice, oceans, and seasonal-to-interannual prediction), terrestrial physics (geology, terrestrial biology, land-atmosphere interactions, geophysics), climate modeling (global warming, greenhouse gases, climate change). Two of the labs also have branches that focus on sensor development especially using lidar and microwave technologies. In the information technologies, areas of scientific and technical research, and expertise include massively parallel computers, technologies for high speed electronic networks, scientific visualization, information systems, archive and distribution systems, and information processing. Examples will be presented from each of these research disciplines.

Meeson, Blanche W.↗

Learning thermodynamic master equations for open quantum systems

The characterization of Hamiltonians and other components of open quantum dynamical systems plays a crucial role in quantum computing and other applications. Scientific machine learning techniques have been applied to this problem in a variety of ways, including by modeling with deep neural networks. However, the majority of mathematical models describing open quantum systems are linear, and the natural nonlinearities in learnable models have not been incorporated using physical principles. We present a data-driven model for open quantum systems that includes learnable, thermodynamically consistent terms. The trained model is interpretable, as it directly estimates the system Hamiltonian and linear components of coupling to the environment. We validate the model on synthetic two and three-level data, as well as experimental two-level data collected from a quantum device at Lawrence Livermore National Laboratory.

Mathematics and Computing↗

The current status of super computers

In this paper, commercially available super computers are surveyed. Computer performance in general is limited by circuit speeds and physical size. Assuming the use of the fastest technology, super computers typically use parallelism in the form of either vector processing or array processing to obtain performance. The Burroughs Scientific Processor is an array computer with 16 separate processors, the Cray-1 and CDC STAR-100 are vector processors, the Goodyear Aerospace STARAN is an array processor with up to 8192 single bit processors, and the Systems Development Corporation PEPE is a collection of up to 288 separate processors.

Knight, J. C.↗

S4PST: Stewardship and Advancement for Programming Systems and Tools 2024-2025 Project Report

We present the "Stewardship and Advancement of Programming Systems and Tools" (S4PST) project report for the calendar years 2024 and 2025. S4PST is dedicated to the stewardship and advancement of Programming Systems and Tools (PST) mainly targeting high-performance computing (HPC) for the scientific community. The project is part of the funded software stewardship organizations (SSOs) selected by ASCR as part of the NGSST program, and a member of CASS: the Consortiumfor the Advancement of Scientific Software.

97 MATHEMATICS AND COMPUTING↗

Efficient learning of accurate surrogates for simulations of complex systems

Machine learning methods are increasingly deployed to construct surrogate models for complex physical systems at a reduced computational cost. However, the predictive capability of these surrogates degrades in the presence of noisy, sparse or dynamic data. Here, we introduce an online learning method empowered by optimizer-driven sampling that has two advantages over current approaches: it ensures that all local extrema (including endpoints) of the model response surface are included in the training data, and it employs a continuous validation and update process in which surrogates undergo retraining when their performance falls below a validity threshold. We find, using benchmark functions, that optimizer-directed sampling generally outperforms traditional sampling methods in terms of accuracy around local extrema even when the scoring metric is biased towards assessing overall accuracy. Finally, the application to dense nuclear matter demonstrates that highly accurate surrogates for a nuclear equation-of-state model can be reliably autogenerated from expensive calculations using few model evaluations.

79 ASTRONOMY AND ASTROPHYSICS↗

ChatMPI: LLM-Driven MPI Code Generation for HPC Workloads

The Message Passing Interface (MPI) standard plays a crucial role in enabling scientific applications for parallel computing and is an essential component in high-performance computing (HPC). However, implementing MPI code manually—especially applying a proper domain decomposition and communication pattern—is a challenging and error-prone task. We present ChatMPI, an AI assistant for MPI parallelization of sequential C codes. In our analysis, we focus on testing six essential HPC workloads, which are based on Basic Linear Algebra Subprograms levels 1, 2, and 3 as well as sparse, stencil, and iterative operations. We analyze the process of creating ChatMPI by using the ChatHPC library. This lightweight large language model (LLM)–based infrastructure enables HPC experts to efficiently create and supervise trustworthy AI capabilities for critical HPC software tasks. We study the data required for training (fine-tuning) ChatMPI to generate parallel codes that not only use MPI syntax correctly but also apply HPC techniques to reduce memory communication and maximize performance by using proper work decomposition. With a relatively small training dataset composed of a few dozen prompts and fewer than 15 minutes of fine-tuning on one node equipped with two NVIDIA H100 GPUs, ChatMPI elevates trustworthiness for MPI code generation of current LLMs (e.g., Code Llama, ChatGPT-4o and ChatGPT 5). Additionally, we evaluate the performance of the MPI codes generated by ChatMPI in comparison with the ones generated by ChatGPT-4o and ChatGPT-5. The codes generated by ChatMPI provide up to a 4 × boost in performance by using better problem decomposition, communication patterns, and HPC techniques (e.g., communication avoiding).

Valero Lara, Pedro [ORNL] (ORCID:0000000214794310)↗

The SciDAC QuantOm Framework: A composable Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by leveraging nuclear theory models and accounting for experimental conditions. In order to efficiently run multiple analyses under varying conditions, a composable workflow was designed where each section (theory, experiment, objective minimization, etc.) has its own dedicated module. The optimization, i.e. the fit of theory to experimental data is carried out by deep learning techniques, such as Generative Adversarial Networks (GANs) or Reinforcement Learning (RL). This presentation gives an overview of the current status of the workflow, highlights present and future challenges, and highlights possible extensions to other projects with similar requirements.

Lersch, Daniel↗

Scaling the SciDAC QuantOm Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by combining the input from theoretical and experimental nuclear physics into a single, composable workflow. The optimization itself (I.e. fitting the experimental data with theoretical predictions) is carried out by a machine / deep learning algorithm. The size of the acquired DIS data as well as the complexity of the workflow itself require that the analysis is performed across multiple GPUs on high performance computing systems, such as Polaris at Argonne National Laboratory. This presentation discusses the novelties and challenges that came along with parallelizing this workflow. Recent results are compared to common distributed training techniques.

Lersch, Daniel↗

Tokamak Disruption Simulation (Final Technical Report)

The Tokamak Disruption Simulation collaboration was a SciDAC (Scientific Discovery through Advanced Computing) program led by Xianzhu Tang of the Los Alamos National Laboratory but with separate grants to each institution. I was the PI for Columbia University and the only person at Columbia directly funded by this SciDAC. Disruptions are a sudden loss of confinement in tokamaks, and a reliable method of preventing disruptions must be developed before tokamak fusion power plants become feasible. A related plasma confinement concept, the stellarator, is the only way known way of preventing disruptions with the required reliability. The largest devices, both existing and under construction, for confining plasmas for fusion using magnetic fields are tokamaks, so it is important to solve their disruption issues. The sudden loss of confinement in tokamaks can be from a bit of material falling into the plasma, which causes the plasma energy to be quickly lost by radiation, or by an instability causing a breakup of the confining surfaces formed by the magnetic field. This breakup can occur more than a million times faster than one would naively think possible. The sudden breakup of surfaces is called a fast magnetic reconnection and also results in a sudden cooling of the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SAGIPS: A scalable Framework for scidac quantom

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Thomas Jefferson National Accelerator Facility and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event level by taking into leveraging nuclear theory models and accounting for experimental conditions. In order to efficiently run multiple analyses under varying conditions, a composable workflow was designed where each section (theory, experiment, objective minimization, etc.) has its own dedicated module. This presentation gives an overview over of the current status of this workflow, highlights present and future challenges, and highlights possible extensions to other projects with similar requirements.

Lersch, Daniel [Thomas Jefferson National Accelera↗

Monolithic parallel processor, phase 1A

A four-bit parallel processor LSI array was designed and fabricated using COS/MOS integrated-circuit technology. The design features include the provision for interconnecting groups of parallel-processor chips to form an expanded processor of any desired word length. This 800-transistor "computer on a chip' circuit has the logic capability of a medium-size, medium-speed, general-purpose computer suitable for sophisticated scientific data processing. The ability to fabricate this device repetitively was demonstrated.

Source record↗

A computer program for the calculation of laminar and turbulent boundary layer flows

The results are presented of a study to produce a computer program to calculate laminar and turbulent boundary layer flows. The program is capable of calculating the following types of flow: (1) incompressible or compressible, (2) two dimensional or axisymmetric, and (3) flows with significant transverse curvature. Also, the program can handle a large variety of boundary conditions, such as blowing or suction, arbitrary temperature distributions and arbitrary wall heat fluxes. The program has been specialized to the calculation of equilibrium air flows and all of the thermodynamic and transport properties used are for air. For the turbulent transport properties, the eddy viscosity approach has been used. Although the eddy viscosity models are semi-empirical, the model employed in the program has corrections for pressure gradients, suction and blowing and compressibility. The basic method of approach is to put the equations of motion into a finite difference form and then solve them by use of a digital computer. The program is written in FORTRAN 4 and requires small amounts of computer time on most scientific machines. For example, most laminar flows can be calculated in less than one minute of machine time, while turbulent flows usually require three or four minutes.

Dwyer, H. A.↗

Encounter with Venus - An update

This report deals with early results from the Pioneer Venus Orbiter and multiprobe missions, which encountered Venus on December 4 and December 9, 1978, respectively. Initial results for the multiprobe mission and for the first 30 days of the Orbiter mission have already been reported. Additional mission features and updated mission parameters based on refined tracking data and trajectory computations are presented here. Scientific results for both missions are discussed which cover the first 130 days (or orbits) of the nominal 243-day Orbiter mission.

Colin, L.↗

Planetary Data Workshop, Part 2

Technical aspects of the Planetary Data System (PDS) are addressed. Methods and tools for maintaining and accessing large, complex sets of data are discussed. The specific software and applications needed for processing imaging and non-imaging science data are reviewed. The need for specific software that provides users with information on the location and geometry of scientific observations is discussed. Computer networks and user interface to the PDS are covered along with Computer hardware available to this data system.

Source record↗

NASA's computer science research program

Following a major assessment of NASA's computing technology needs, a new program of computer science research has been initiated by the Agency. The program includes work in concurrent processing, management of large scale scientific databases, software engineering, reliable computing, and artificial intelligence. The program is driven by applications requirements in computational fluid dynamics, image processing, sensor data management, real-time mission control and autonomous systems. It consists of university research, in-house NASA research, and NASA's Research Institute for Advanced Computer Science (RIACS) and Institute for Computer Applications in Science and Engineering (ICASE). The overall goal is to provide the technical foundation within NASA to exploit advancing computing technology in aerospace applications.

Larsen, R. L.↗