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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 847 records · Page 47

Comparison of Machine Learning Algorithms for Natural Gas Identification with Mixed Potential Electrochemical Sensor Arrays

Mixed-potential electrochemical sensor arrays consisting of indium tin oxide (ITO), La 0.87 Sr 0.13 CrO 3 , Au, and Pt electrodes can detect the leaks from natural gas infrastructure. Algorithms are needed to correctly identify natural gas sources from background natural and anthropogenic sources such as wetlands or agriculture. We report for the first time a comparison of several machine learning methods for mixture identification in the context of natural gas emissions monitoring by mixed potential sensor arrays. Random Forest, Artificial Neural Network, and Nearest Neighbor methods successfully classified air mixtures containing only CH 4 , two types of natural gas simulants, and CH 4 +NH 3 with >98% identification accuracy. The model complexity of these methods were optimized and the degree of robustness against overfitting was determined. Finally, these methods are benchmarked on both desktop PC and single-board computer hardware to simulate their application in a portable internet-of-things sensor package. The combined results show that the random forest method is the preferred method for mixture identification with its high accuracy (>98%), robustness against overfitting with increasing model complexity, and had less than 10 ms training time and less than 0.1 ms inference time on single-board computer hardware.

03 NATURAL GAS↗

HDF5-Version 1.12.0

The HDF5 library and file format implement the HDF5 data model for storing and managing data. This implementation supports an unlimited variety of datatypes and is designed for flexible and efficient I/O and for high volume and complex data. It is highly portable and extensible, allowing applications to evolve in their use of HDF5. The HDF5 Technology suite includes tools and applications for managing, manipulating, viewing, and analyzing data in the HDF5 format and other implementations.

The HDF Group, None↗

MPICH

MPICH is a high-performance and widely portable implementation of the MPI-4 standard from the Argonne National Laboratory. This release has all MPI 4 functions and features required by the standard with the exception of support for the user-defined data representations for I/O.

ECP↗

Electronic Structure Engine

INQ is an engine for electronic structure calculations. INQ is implemented as a C++ library of components designed to build a parallel, portable code for electronic structure calculations, including ground state and excited states. INQ is based on density functional theory (DFT). It can calculate ground state properties in DFT, and also excited states using time-dependent DFT (TDDFT) in real-time and linear-response. It implements different approximations for the exchange and correlation part: semi-local functionals like LDAs, GGAs and metaGGAs, and hybrid functionals that are implemented through the ACE approach for fast execution.

ANDRADE-VALENCIA, XAVIERI↗

A memory-driven mapping algorithm for heterogeneous systems

mpibind is a memory-driven algorithm to map parallel hybrid applications to the underlying hardware resources transparently, efficiently, and portably. There are two fundamental aspects of this algorithm. First, unlike existing mappings, its primary design point is the memory system. Compute elements are selected based on the identified memory components and not vice versa. Second, it embodies a global awareness of hybrid programming abstractions as well as heterogeneous devices.

Leon Borja, EdgarA↗

Quantum Fast Approximate Synthesis Tool (QFAST) v1.0.0

We present QFAST, a quantum synthesis tool designed to produce short circuits and to scale well in practice. Our contributions are: 1) a novel representation of circuits able to encode placement and topology; 2) a hierarchical approach with an iterative refinement formulation that combines "coarse-grained" fast optimization during circuit structure search with a good, but slower, optimization stage only in the final circuit instantiation stage. When compared against state-of-the-art techniques, although not optimal, QFAST can generate much shorter circuits for "time dependent evolution" algorithms used by domain scientists. We also show the composability and tunability of our formulation in terms of circuit depth and running time. For example, we show how to generate shorter circuits by plugging in the best available third party synthesis algorithm at a given hierarchy level. Composability enables portability across chip architectures, which is missing from the available approaches.

Younis, Ed↗

miniWeather

The code “miniWeather” solves the 2-D Euler equations with a Finite-Volume method on a regular Cartesian grid with Runge-Kutta time stepping, 4th-order hypervisocisty, and 4th-order spatial accuracy. The code is primarily a parallel programming training mini application in Fortran, C, and C++ with MPI, OpenMP, OpenMP offload, OpenACC, and C++ portability approaches. It can also serve as a mini application for acceptance testing for new machines and compilers for both functionality and performance.

Norman, MatthewR↗

PyFloT v0.1

PyFlot is a combination of python and C++ which aims at tuning floating point precision inside scientific applications. PyFloT uses link time interposition for portability and generality. The set of functions of interest are wrapped with code that enables either profiling or their lowering based on the classification criteria: SLOC (Source code LOCation) or backtrace. PyFloT implementation has only be validated using the GNU compiler toolchain.

Brunie, Hugo↗

GauXC v0.1.0

GauXC is a modern, modular C++ library for the numerical exchange-correlation (XC) integration required for the Gaussian basis set discretization of Kohn-Sham density functional theory (DFT). The modular nature of GauXC allows for an extensible software design which enables performance portability on an array of CPU and GPU architectures.

Williams-Young, David↗

OSHMPI: Open SHMEM Implementation over MPI

Open SHMEM is an increasingly popular standard of the SHMEM programing model. OSHMPI provides a light weight Open SHMEM implementation on top of the portable MPI Interface

SI, MIN↗

MIQS v0.6

In this research, we propose a novel Metadata Indexing and Querying for Self-describing formats (MIQS), which removes the external DBMS and utilizes in-memory index to achieve efficient metadata searching. MIQS follows the self-contained data management paradigm and provides portable and schema-free metadata indexing and querying functionalities for self-describing file formats. We have evaluated MIQS with the state-of-the-art MongoDB-based metadata indexing solution. MIQS achieved up to 99% time reduction in index construction and up to 172,000X search performance improvement with up to 75% reduction in memory footprint.

Byna, Suren↗

MIQS v0.6

In this research, we propose a novel Metadata Indexing and Querying for Self-describing formats (MIQS), which removes the external DBMS and utilizes in-memory index to achieve efficient metadata searching. MIQS follows the self-contained data management paradigm and provides portable and schema-free metadata indexing and querying functionalities for self-describing file formats. We have evaluated MIQS with the state-of-the-art MongoDB-based metadata indexing solution. MIQS achieved up to 99% time reduction in index construction and up to 172,000X search performance improvement with up to 75% reduction in memory footprint.

Byna, Suren↗

TaskWorks v1.0

TaskWorks is a portable, high-level, task engine designed for HPC workloads. Applications can create tasks and define dependencies between them with the task engine. Once the task is defined and submitted to TaskWorks, the TaskWorks engine will execute it according to the specified dependencies, without additional input from the application. TaskWorks has an integrated event manager monitors files, sockets, timers, and MPI operations, and these events can be used as task dependencies. TaskWorks is compatible with MPI and is designed to work efficiently with HPC applications that perform.

Koziol, Quincey↗

HiPACE++ v0.1

Hipace++ is the new implementation of the DESY-LBNL code Hipace (not distributed nor licensed) for plasma acceleration, relying on the quasi-static particle-in-cell (PIC) method, enabling fast and accurate simulations of plasma accelerators for problems satisfying the quasi-static approximation. Plasma acceleration is a priority in the ATAP division, and such problems represent a wide range of parameters. Hipace++ is an HPC (high-performance computing) code running on supercomputers and it provides the first efficient implementation of the quasi-static PIC method on Graphic Processing Units (GPU), showing 10x speedup and using much less resources than CPU implementations for production simulations. It currently runs on Nvidia GPUs and will ultimately be portable to more accelerated HPC platforms. The porting strategy is novel, and can be adapted to other flavors of quasi-static PIC. Besides, Hipace++ aims at using mesh refinement for higher efficiency, thus enabling simulations unfeasible today. For this purpose, Hipace++ depends on the open-source library AMReX (Adaptive Mesh Refinement at EXascale) developed at LBNL.

Vay, Jean-Luc↗

Joint Genome Institute Analysis Workflow Service (JAWS) v2.7

The U.S. Department of Energy Joint Genome Institute (JGI) has developed the JGI Analysis Workflow Service (JAWS) as a distributed framework to run computational workflows across diverse high-performance computing (HPC) and cloud environments. JAWS enhances the reusability, scalability, and robustness of scientific workflows by orchestrating data movement, code execution, and results retrieval across multiple DOE facilities. At its core, JAWS integrates the Cromwell workflow engine to run workflows expressed in the Workflow Description Language (WDL), ensuring portability and interoperability. To provide consistent runtime environments, JAWS employs container technologies such as Shifter, Apptainer, and Docker. Workflow tasks are managed via HTCondor on HPC backends, while Globus ensures secure and efficient data transfer between sites. JAWS is deployed as a multi-site workflow manager across national laboratory computing facilities, with dedicated instances supporting community projects such as the National Microbiome Data Collaborative (NMDC) and KBase. This distributed, service-oriented architecture enables users to "write once, run anywhere," providing scalable, production-quality workflow execution.

Kirton, Edward↗

singularity-opac

singularity-opac is a library for providing a unified interface for opacities, emissivities, and scattering cross-sections for materials and use in simulation codes. It is designed to be performance portable and run on CPU and GPU.

Dolence, Joshua↗

MaPPeRTrac

Massively Parallel, Portable, and Reproducible Tractography (MaPPeRTrac) is a brain tractography workflow for high performance computing. It incorporates novel technologies to simplify and accelerate neuroimaging research.

MADDURI, RAVIK↗

P3A

Portably Performant Physical Algebra (P3A) is a C++ library that provides classes representing variables in a physical algebra equation. These equations are the fundamental way that physics models are written ("f = ma" for example). P3A provides a way to write in the C++ programming language similar to how one would do math on paper. P3A provides support tools for rapidly solving equations in a way that is common in scientific computing. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-3183 O

Ibanez-Granados, Daniel↗