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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 109 records · Page 6

xesn: Echo state networks powered by Xarray and Dask

Xesn is a Python package that allows scientists to easily design Echo State Networks (ESNs) for forecasting problems. ESNs are a Recurrent Neural Network architecture introduced by Jaeger (2001) that are part of a class of techniques termed Reservoir Computing. One defining characteristic of these techniques is that all internal weights are determined by a handful of global, scalar parameters, thereby avoiding problems during backpropagation and reducing training time significantly. Because this architecture is conceptually simple, many scientists implement ESNs from scratch, leading to questions about computational performance. Xesn offers a straightforward, standard implementation of ESNs that operates efficiently on CPU and GPU hardware. The package leverages optimization tools to automate the parameter selection process, so that scientists can reduce the time finding a good architecture and focus on using ESNs for their domain application. Importantly, the package flexibly handles forecasting tasks for out-of-core, multi-dimensional datasets, eliminating the need to write parallel programming code. Xesn was initially developed to handle the problem of forecasting weather dynamics, and so it integrates naturally with Python packages that have become familiar to weather and climate scientists such as Xarray (Hoyer & Hamman, 2017). However, the software is ultimately general enough to be utilized in other domains where ESNs have been useful, such as in signal processing (Jaeger & Haas, 2004).

97 MATHEMATICS AND COMPUTING↗

PyDislocDyn: Code Manual

PyDislocDyn [1] is a suite of python programs designed to perform various calculations for basic research in dislocation dynamics in metals with various crystal symmetries in the continuum limit.

97 MATHEMATICS AND COMPUTING↗

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗

Enabling Catalog Simulations of Transient and Variable Sources Based on LSST Cadence Strategies

The American Astronomical Society. All rights reserved.. The Large Synoptic Survey Telescope (LSST) project will conduct a 10 year multi-band survey starting in 2022. Observing strategies for this survey are being actively investigated, and the science capabilities can be best forecasted on the basis of simulated strategies from the LSST Operations Simulator (OpSim). This paper describes the way in which OpSim simulates a stochastic realization of the sequence of LSST pointings over the survey duration, and is based on a model of the observatory (including telescope) and historical data of observational conditions. OpSim outputs contain a record of each simulated pointing of the survey along with a complete characterization of the pointing in terms of observing conditions, and some useful quantities derived from the characteristics of the pointing. Thus, each record can be efficiently used to derive the properties of observations of all astrophysical sources found in that pointing. However, in order to obtain the time series of observations (light curves) of a set of sources, it is often more convenient to compute all observations of an astrophysical source, and iterate over sources. In this document, we describe the open source python package OpSimSummary, which allows for a convenient reordering. The objectives of this package are to provide users with an Application Programming Interface for accessing all such observations and summarizing this information in the form of intermediate data products usable by third party software such as SNANA, thereby also bridging the gap between official LSST products and preexisting simulation codes.

79 ASTRONOMY AND ASTROPHYSICS↗

Ramdb: The NASA Raman Spectral Database (version 1.00).

Given that, in most instances, minimal sample preparation is required and due to its contactless instrument design, Raman spectroscopy is one of the most versatile vibrational spectroscopic techniques for the chemical analysis of environmental and biological specimens. The diversity of applications of Raman spectroscopy ranges anywhere from art [1] to planetary science missions [2]. The advancement in the use of Raman spectroscopy in Solar System missions, notably in post-mission sample return analysis, requires a spectral library holding the broad range of specimens that could be found in Solar System sources. For this purpose, we have initiated the development of a Raman spectral database (Ramdb) at NASA Ames Research Center. Currently, the database includes experimental and theoretical Raman spectra of PAHs [3, 4], as well as laboratory Raman spectra of amino acids, carbon allotropes, minerals, and analogs relevance to Earth Sciences [5], Exobiology [6], Planetary [7], and Astrochemistry [8] to name just a few examples. Ramdb can be found on the web at www.astrochemistry.org/ramdb, where raw and processed Raman spectra can be downloaded in CSV format. The laboratory Raman spectra are measured using a laser Raman spectrometer (JASCO NRS-5500-532QRI). The Raman instrument is equipped with three excitation lasers, with wavelengths of 405, 532, and 785 nm. A clean silicon substrate is used as the internal standard for wavenumber calibration. Powdered samples were prepared (microscopic >10 um, grounded microscopic < 10 um) on glass slides. Some raw data exhibited a background signal arising as a combination of laser-induced fluorescence from the sample. To correct this background, we developed a Python pipeline that uses open-source Python libraries. Ramdb provides both raw and processed (using Python pipeline) data, which includes tabulated Raman shift transitions and other measurement details. The theoretical Raman band positions of PAHs (pyrene monomers and tetramer clusters) were computed using density functional theory (DFT) with the help of the Gaussian 16 suite of programs [9]. In the near future, Ramdb will serve as a repository of Raman spectral data from Laboratory Astrophysics and Planetary Science experiments involving the irradiation of organic compounds under simulated space and planetary conditions. In addition, online and offline tools will be developed for utilising the database for comparison to the user’s sample.

N Punnakayathil↗

Trajectory Simulation Using Multi Model Monte Carlo with Python (MXMCPy)

EDL (Entry, Descent and Landing) is the process from a vehicle approaching a surface to landing on it, such as a Mars rover approaching the planet before landing. POST2 (Program to Optimize Simulated Trajectories 2) is Langley’s primary EDL simulation tool and is used NASA-wide for simulations. POST2 can generate highly accurate results by running a precise, but time consuming, Monte Carlo (MC) simulation hundreds or thousands of times. Though POST2 can produce highly accurate results, it can take unrealistic time spans to generate these results, which has created a need to speed up the simulations. The new NASA software MXMCPy offers various ways to speed up the simulations while getting just as precise results. Instead of running high-precision POST2 simulations many times for traditional MC, MXMCPy can run fewer high-precision POST2 simulations and many less precise POST2 simulations and merge the results. MXMCPy contains 30+ different methods which will each suggest different allocations between model precision levels, which result in results of varying precision based on the POST2 simulation. I created Python and Bash code to automate the 5 steps of MXMCPy’s application to POST2. I also tested the precision of traditional Monte Carlo simulations to MXMCPy aided simulations and found that MXMCPy can achieve substantially more precise solutions at the same computer runtime. I learned Test Driven Development (TDD), a software programming workflow which involves writing computer-automated tests before writing the code which is being tested. These tests are ran every time the code is changed and they can find glitches in the code much quicker than a human can. This programming workflow saved me a lot of time because the automated tests could tell me exactly where the code had stopped working. I plan on using this software development method for future academic and professional software projects. I have greatly enjoyed my work at NASA, so I have been applying to NASA internships and Pathways positions. In addition, I plan on applying what I have learned about Test Driven Development to my computer science courses next semester

James Warner↗

Validation of MCNP Critical Benchmark Models of Moderated Highly Enriched Uranium Slabs

A new centralized repository of high-quality MCNP models of critical benchmark experiments is currently under development at Los Alamos National Laboratory (LANL). The benchmark experiments are described in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook, and the initial set of benchmark models are derived from the Whisper Suite provided with MCNP6.2. This effort is a collaboration among the Nuclear Criticality Safety, Nuclear Data, and Monte Carlo code development/application organizations at LANL. The goal is to build a single LANL benchmark collection that is up to date with the latest ICSBEP revision, has a formal review and revision process, is contained in an open-source repository, and utilizes new Python tools for improved input and output file review. This paper describes the validation of the models associated with HEU-MET-FAST-007, “Uranium Metal Slabs Moderated with Polyethylene, Plexiglas, and Teflon”. The Monte Carlo n-Particle (MCNP) models were compared to the second revision of HEU-MET-FAST-007. The experiment considered critical configurations of highly enriched uranium (HEU) metal slabs and various moderators in 43 unique cases. The slabs of uranium were separated by layers of moderating material, forming an assembly. The assembly was separated in two halves with one half placed on a stationary table and the other attached to a moveable table that could be raised and lowered via pulleys connected to the ceiling of the shielded room. To reach criticality, the two halves were brought together with a negligible gap between the assemblies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Tough Errors Are no Match (TEAM): Optimizing the quantum compiler for noise resilience

This report summarizes Unitary Fund’s contributions to the Department of Energy’s TEAM project (DE-SC0020266) under Thrust 2: Quantum Programming and Compilation. The central outcomes of this work have been the development of Mitiq, an open-source Python toolkit for applying quantum error mitigation (QEM) techniques to noisy quantum programs, and the invention, benchmarking and theoretical investigation of novel QEM techniques. Additional outcomes include the development of other open source software packages for the usage, simulation and control of quantum computers.

97 MATHEMATICS AND COMPUTING↗

Radiometer Calibrations: Saving Time by Automating the Gathering and Analysis Procedures

Mr. Abtahi custom-designs radiometers for Mr. Hook's research group. Inherently, when the radiometers report the temperature of arbitrary surfaces, the results are affected by errors in accuracy. This problem can be reduced if the errors can be accounted for in a polynomial. This is achieved by pointing the radiometer at a constant-temperature surface. We have been using a Hartford Scientific WaterBath. The measurements from the radiometer are collected at many different temperatures and compared to the measurements made by a Hartford Chubb thermometer with a four-decimal point resolution. The data is analyzed and fit to a fifth-order polynomial. This formula is then uploaded into the radiometer software, enabling accurate data gathering. Traditionally, Mr. Abtahi has done this by hand, spending several hours of his time setting the temperature, waiting for stabilization, taking measurements, and then repeating for other temperatures. My program, written in the Python language, has enabled the data gathering and analysis process to be handed off to a less-senior member of the team. Simply by entering several initial settings, the program will simultaneously control all three instruments and organize the data suitable for computer analyses, thus giving the desired fifth-order polynomial. This will save time, allow for a more complete calibration data set, and allow for base calibrations to be developed. The program is expandable to simultaneously take any type of measurement from up to nine distinct instruments.

Sadino, Jeffrey L.↗

Multidisciplinary Tool for Systems Analysis of Planetary Entry, Descent, and Landing

Systems analysis of a planetary entry (SAPE), descent, and landing (EDL) is a multidisciplinary activity in nature. SAPE improves the performance of the systems analysis team by automating and streamlining the process, and this improvement can reduce the errors that stem from manual data transfer among discipline experts. SAPE is a multidisciplinary tool for systems analysis of planetary EDL for Venus, Earth, Mars, Jupiter, Saturn, Uranus, Neptune, and Titan. It performs EDL systems analysis for any planet, operates cross-platform (i.e., Windows, Mac, and Linux operating systems), uses existing software components and open-source software to avoid software licensing issues, performs low-fidelity systems analysis in one hour on a computer that is comparable to an average laptop, and keeps discipline experts in the analysis loop. SAPE uses Python, a platform-independent, open-source language, for integration and for the user interface. Development has relied heavily on the object-oriented programming capabilities that are available in Python. Modules are provided to interface with commercial and government off-the-shelf software components (e.g., thermal protection systems and finite-element analysis). SAPE currently includes the following analysis modules: geometry, trajectory, aerodynamics, aerothermal, thermal protection system, and interface for structural sizing.

Samareh, Jamshid A.↗

ARM data-oriented metrics and diagnostics package for climate model evaluation (ARM-DIAGS-V3) version 3

A Python-based metrics and diagnostics package is currently being developed by the ARM Infrastructure Team at Lawrence Livermore National Laboratory to facilitate the use of long-term high frequency measurements from the ARM program in evaluating the regional climate simulation of clouds, radiation, precipitation, and aerosols. This metrics and diagnostics package computes climatological means of targeted climate model simulation and generates tables and plots for comparing the model simulation with ARM observational data. The CMIP model data sets are also included in the package to enable model inter-comparison as demonstrated in Zhang et al. (2018) and Zhang et al. (2020). The mean of the CMIP model can be served as a reference for individual models. Basic performance metrics are computed to measure the accuracy of mean state and variability of climate models. The evaluated physical quantities include cloud fraction, temperature, relative humidity, cloud liquid water path, total column water vapor, precipitation, sensible and latent heat fluxes, aerosol optical depth, and radiative fluxes, with plan to extend to more fields, such as the evaluation of model simulated aerosol physicochemical properties and cloud microphysics properties. Process-oriented diagnostics focusing on aerosol, cloud, and precipitation-related phenomena are also being developed for the evaluation and development of specific model physical parameterizations. In addition to the Southern Great Plains (SGP), North Slope of Alaska (NSA) and Tropical Western Pacific (TWP) atmospheric observatories in the ARMDIAGS version 2.0, the version 3.0 package have extended to the data collected at the ARM Eastern North Atlantic (ENA) atmospheric observatory and the Observation and Modeling of the Green Ocean Amazon (GOAMAZON) field campaign. The metrics and diagnostics package are currently built upon standard Python libraries and additional Python packages developed by DOE (CDAT). The ARM metrics and diagnostic package is available publicly with the hope that it can serve as an easy entry point for climate modelers to compare their models with ARM data. In this report, we first provide an overview of major metrics in section 2. The input data, which constitutes the core content of the metrics and diagnostics package, is summarized in section 3. A user's guide documenting the workflow/structure of the version 3.0 codes and including step-by-step instruction for running the package is described in section 4.

54 ENVIRONMENTAL SCIENCES↗

Differentiable Quantum Programming with Unbounded Loops

The emergence of variational quantum applications has led to the development of automatic differentiation techniques in quantum computing. Existing work has formulated differentiable quantum programming with bounded loops, providing a framework for scalable gradient calculation by quantum means for training quantum variational applications. However, promising parameterized quantum applications, e.g., quantum walk and unitary implementation, cannot be trained in the existing framework due to the natural involvement of unbounded loops. To fill in the gap, we provide the first differentiable quantum programming framework with unbounded loops, including a newly designed differentiation rule, code transformation, and their correctness proof. Technically, we introduce a randomized estimator for derivatives to deal with the infinite sum in the differentiation of unbounded loops, whose applicability in classical and probabilistic programming is also discussed. We implement our framework with Python and Q# and demonstrate a reasonable sample efficiency. Through extensive case studies, we showcase an exciting application of our framework in automatically identifying close-to-optimal parameters for several parameterized quantum applications.

Computer Science↗

Hypergraph Analytics of Domain Name System Relationships

We report on the use of novel mathematical methods in hypergraph analytice over a large quantity of DNS data. Hypergraphs generalize graphs, as used in network science, to better model complex multiway relations in cyber data. Specifically, casting DNS data from Georgia Tech's ActiveDNS repository as hypergraphs allows us to fully represent the interactions between {\em collections} of domains and IP addresses. To facilitate large-scale analytics, we fielded an analytical pipeline of two capabilities. HyperNetX (HNX) is a Python package for the exploration and visualization of hypergraphs, acting as a frontend. For the backend, the Chapel HyperGraph Library (CHGL) is a library for high performance hypergraph analytics written in the exascale programming language Chapel. CHGL was used to process gigascale DNS data, performing compute-intensive calculations for data reduction and segmentation. Identified portions are then sent to HNX for both exploratory analysis and knowledge discovery targeting known tactics, techniques, and procedures.

Joslyn, Cliff A.↗

pyEGAF: An open-source Python library for the Evaluated Gamma-ray Activation File

The Evaluated Gamma-ray Activation File (EGAF) is one of the most comprehensive resources for thermal neutron-capture data. This database contains data from prompt gamma activation analysis measurements carried out in a consistent manner using the same experimental configuration at the Budapest Research Reactor for 245 isotopes. Although these valuable datasets have been freely available for many years, one of the drawbacks is the outdated and cryptic Evaluated Nuclear Structure Data File (ENSDF) format that is currently adopted for dissemination, making it difficult for users unfamiliar with the format to access and utilize the data contained therein. Furthermore, the ENSDF format does not readily lend itself to modern computational technologies and a parser is required to interpret the complicated mixed-record format. To help overcome these challenges, we have developed a translator to convert the ENSDF-formatted datasets into an open standard JavaScript Object Notation (JSON) format enabling accessibility to applications using different programming languages running in different environments. To compliment this effort, we have also developed an open-source software package implemented in Python, pyEGAF, that is designed to interact with the JSON data structures for general purpose access, manipulation, and analysis of the neutron-capture $\gamma$-ray data in EGAF. The new format, together with the pyEGAF library, greatly enhances access to the wider applications community where EGAF data may be useful or is required.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Unified Language Frontend for Physic-Informed AI/ML

Artificial intelligence and machine learning (AI/ML) are becoming important tools for scientific modeling and simulation as in several other fields such as image analysis and natural language processing. ML techniques can leverage the computing power available in modern systems and reduce the human effort needed to configure experiments, interpret and visualize results, draw conclusions from huge quantities of raw data, and build surrogates for physics based models. Domain scientists in fields like fluid dynamics, microelectronics and chemistry can automate many of their most difficult and repetitive tasks or improve the design times by use of the faster ML-surrogates. However, modern ML and traditional scientific highperformance computing (HPC) tend to use completely different software ecosystems. While ML frameworks like PyTorch and TensorFlow provide Python APIs, most HPC applications and libraries are written in C++. Direct interoperability between the two languages is possible but is tedious and error-prone. In this work, we show that a compiler-based approach can bridge the gap between ML frameworks and scientific software with less developer effort and better efficiency. We use the MLIR (multi-level intermediate representation) ecosystem to compile a pre-trained convolutional neural network (CNN) in PyTorch to freestanding C++ source code in the Kokkos programming model. Kokkos is a programming model widely used in HPC to write portable, shared-memory parallel code that can natively target a variety of CPU and GPU architectures. Our compiler-generated source code can be directly integrated into any Kokkosbased application with no dependencies on Python or cross-language interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Implementing a unified solver for nonlinearly constrained optimization

SQP and interior-point methods (also referred to as Lagrange-Newton methods) typically share key algorithmic components, such as strategies for computing descent directions and mechanisms that promote global convergence. Building on this insight, we introduce a unifying framework with eight building blocks that abstracts the workflows of Lagrange-Newton methods. We then present Uno, a modular C++ solver that implements our unifying framework and allows the automatic combination of a wide range of strategies with no programming effort from the user. Uno is meant to (1) organize mathematical optimization strategies into a coherent hierarchy; (2) offer a wide range of efficient and robust methods that can be compared for a given instance; (3) enable researchers to experiment with novel optimization strategies; and (4) reduce the cost of development and maintenance of multiple optimization solvers. Uno’s software design allows user to compose new customized solvers for emerging optimization areas such as robust optimization or optimization problems with complementarity constraints, while building on reliable nonlinear optimization techniques. We demonstrate that Uno is highly competitive against state-of-the-art solvers filterSQP, IPOPT, SNOPT, MINOS, LANCELOT, LOQO, and CONOPT on a subset of 429 small problems from the CUTE collection. Uno is available as open-source software under the MIT license at https://github.com/cvanaret/Uno and via its C, Julia, Python, Fortran, and AMPL interfaces.

97 MATHEMATICS AND COMPUTING↗

MolSym : A Python package for handling symmetry in molecular quantum chemistry

A consideration of the point group symmetry of molecules is often advantageous from a computational efficiency standpoint and sometimes necessary for the correct treatment of chemical physics problems. Many modern electronic structure software packages include a treatment of symmetry, but these are sometimes incomplete or unusable outside of that program’s environment. Therefore, we have developed the MolSym package for handling molecular symmetry and its associated functionalities to provide a platform for including symmetry in the implementation and development of other methods. Features include point group detection, molecule symmetrization, arbitrary generation of symmetry element sets and character tables, and symmetry adapted linear combinations of real spherical harmonic basis functions, Cartesian displacement coordinates, and internal coordinates. We present some of the advantages of using molecular symmetry as achieved by MolSym, particularly with respect to Hartree–Fock theory, and the reduction of finite difference displacements in gradient/Hessian computations. Furthermore, this package is designed to be easily integrated into other software development efforts and may be extended to further symmetry applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NeMO-Net: The Neural Multi-Modal Observation and Training Network for Global Coral Reef Assessment

In the past decade, coral reefs worldwide have experienced unprecedented stresses due to climate change, ocean acidification, and anthropomorphic pressures, instigating massive bleaching and die-off of these fragile and diverse ecosystems. Furthermore, remote sensing of these shallow marine habitats is hindered by ocean wave distortion, refraction and optical attenuation, leading invariably to data products that are often of low resolution and signal-to-noise (SNR) ratio. However, recent advances in UAV and Fluid Lensing technology have allowed us to capture multispectral 3D imagery of these systems at sub-cm scales from above the water surface, giving us an unprecedented view of their growth and decay. Exploiting the fine-scaled features of these datasets, machine learning methods such as MAP, PCA, and SVM can not only accurately classify the living cover and morphology of these reef systems (below 8 percent error), but are also able to map the spectral space between airborne and satellite imagery, augmenting and improving the classification accuracy of previously low-resolution datasets. We are currently implementing NeMO-Net, the first open-source deep convolutional neural network (CNN) and interactive active learning and training software to accurately assess the present and past dynamics of coral reef ecosystems through determination of percent living cover and morphology. NeMO-Net will be built upon the QGIS platform to ingest UAV, airborne and satellite datasets from various sources and sensor capabilities, and through data-fusion determine the coral reef ecosystem makeup globally at unprecedented spatial and temporal scales. To achieve this, we will exploit virtual data augmentation, the use of semi-supervised learning, and active learning through a tablet platform allowing for users to manually train uncertain or difficult to classify datasets. The project will make use of Pythons extensive libraries for machine learning, as well as extending integration to GPU and High-End Computing Capability (HECC) on the Pleiades supercomputing cluster, located at NASA Ames. The project is being supported by NASAs Earth Science Technology Office (ESTO) Advanced Information Systems Technology (AIST-16) Program.

NeMO-Net↗