Search NASA⌕ Search

SEARCH · Search NASA

Results for “software algorithms”

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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

ForceFinder

SAND2025-11750O ForceFinder extends the Structural Dynamics Python Libraries (SDynPy) with comprehensive tools for inverse source estimation (ISE) tasks via frequency response function (FRF) matrix inversion. The software is designed for transfer path analysis and multiple-input/multiple-output (MIMO) vibration control problems. It allows users to estimate sources through various algorithms, from the basic Moore-Penrose pseudo-inverse to statistical learning methods such as Tikhonov regularization via an L-curve and elastic net regularization via an information criterion. ForceFinder uses an object-oriented framework, where all components of the ISE problem—such as FRFs, responses, and transformations—are stored in a "SourcePathReceiver" object. This software can be applied to any noise and vibration problem. 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.

Carter, Steven [Sandia National Lab. (SNL-CA), Liv↗
DOE OSTI2022

A workflow for automatic generation and efficient refinement of individual pressure-dependent networks

Manual chemical kinetic model construction often requires modelists to at least implicitly guess all possible decay pathways and their relative fluxes for all important species. We present a workflow and associated tool for automatic generation and re finement of pressure-dependent networks that should enable modelists to efficiently and comprehensively identify decay pathways and estimate respective parameters for chemical species. This tool combines the capabilities of the Reaction Mechanism Generator (RMG) software to generate possible reaction paths, determine thermochemistry, approximate rate coefficients and estimate frequencies with the capabilities of the Arkane software to use quantum chemical parameters to compute thermochemistry and pressure dependent rates. A flux-based algorithm is used to decide which isomers to add to the network. Isomers added to the network are reacted to form other channels. When enough of the flux is accounted for by the isomers and bimolecular product channels, the generation process terminates to yield a comprehensive network. Network sensitivity analysis is applied to the network to identify the most important wells and barriers that can be refined using quantum chemistry calculations. Iterative refinement can then be used to achieve accuracy. The comprehensive network can be easily reduced using energy and flux-based algorithms to the most important channels and isomers in the network.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

PtychoShelves , a versatile high-level framework for high-performance analysis of ptychographic data

Over the past decade, ptychography has been proven to be a robust tool for non-destructive high-resolution quantitative electron, X-ray and optical microscopy. It allows for quantitative reconstruction of the specimen's transmissivity, as well as recovery of the illuminating wavefront. Additionally, various algorithms have been developed to account for systematic errors and improved convergence. With fast ptychographic microscopes and more advanced algorithms, both the complexity of the reconstruction task and the data volume increase significantly. PtychoShelves is a software package which combines high-level modularity for easy and fast changes to the data-processing pipeline, and high-performance computing on CPUs and GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

COWALKER:EFFECTIVE TRANSPORT PROPERTIES OF COMPOSITE MATERIALS

SF-23-026 This software computes effective transport properties of composite materials involving fibers and nanoparticles using a random-walk algorithm that efficiently scales to an arbitrary number of processes and cores. Effective transport properties (thermal, electrical) are key to bridge the microstructure of complex materials with its macroscopic behavior. Traditional approaches either use effective medium approximations (closed mathematical expressions that are approximation for certain conditions) or continuum simulation models such as finite element or finite volume, which require the generation of a mesh for each configuration explored. cowalker leverages the equivalence between laplacian or heat equation-based models and random walks to compute the asymptotic transport properties from an ensemble of first sojourn times of a random walker moving through the composite material. This allows us to directly define a composite material as a collection of particles and use algorithms developed for molecular dynamics to quickly compute the intersection of the walker with the different interfaces in the material. cowalker is developed in C++, and it relies on the GNU Scientific Library for random generation. cowalker is currently delivered as source code, so the GSL library is not included in cowalker's distribution. A more userfriendly version, cowalker.jl is currently in development and will be released as part of cowalker.

YANGUAS-GIL, ANGEL↗
DOE OSTI2024

minervachem

Minervachem is a tool for cheminformatics and machine learning in chemistry. It includes both algorithms from existing literature and algorithms which we have developed. Its features center around two main themes: molecular representations and algorithms, both for molecular machine learning. It provides a scikit-learn transformer interface for molecular featurization and an estimator interface for machine learning algorithms. It also provides visualization tools for explaining machine learning predictions. We aim to continue developing this software to improve its performance and usability and expand its capabilities within the realm of molecular machine learning, cheminformatics, and visualization.

Lubbers, Nicholas↗
DOE OSTI2025

Disclosure of the XRD pipeline software

The XRD pipeline software is a program to reduce 2D X-ray diffraction data from area detectors with advanced algorithms on automatic masking and image segmentation, which help characterization of multiple phases recorded in the data and facilitate data analysis.SF-25-114

XU, WENQIAN [Argonne National Laboratory (ANL), Ar↗
DOE OSTI2021

Exploring Explicit Uncertainty for Binary Analysis (EUBA)

Reverse engineering (RE) analysts struggle to address critical questions about the safety of binary code accurately and promptly, and their supporting program analysis tools are simply wrong sometimes. The analysis tools have to approximate in order to provide any information at all, but this means that they introduce uncertainty into their results. And those uncertainties chain from analysis to analysis. We hypothesize that exposing sources, impacts, and control of uncertainty to human binary analysts will allow the analysts to approach their hardest problems with high-powered analytic techniques that they know when to trust. Combining expertise in binary analysis algorithms, human cognition, uncertainty quantification, verification and validation, and visualization, we pursue research that should benefit binary software analysis efforts across the board. We find a strong analogy between RE and exploratory data analysis (EDA); we begin to characterize sources and types of uncertainty found in practice in RE (both in the process and in supporting analyses); we explore a domain-specific focus on uncertainty in pointer analysis, showing that more precise models do help analysts answer small information flow questions faster and more accurately; and we test a general population with domain-general sudoku problems, showing that adding "knobs" to an analysis does not significantly slow down performance. This document describes our explorations in uncertainty in binary analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Carbon storage cost modeling for the offshore Gulf of Mexico

Groundbreaking for geologic carbon storage (GCS) projects in the offshore Gulf of Mexico is imminent, and there is great interest in utilizing this region for GCS projects. Offshore saline reservoirs provide a significant and accessible resource for GCS. However, conducting GCS in the offshore environment will pose distinct challenges pertaining to site selection, operations, infrastructure use, and monitoring compared to operating onshore that ultimately affect technoeconomic assessment of offshore GCS projects. Carbon storage and transport costs are critical to project developers looking to deploy carbon storage in the offshore environment. We present CO2_S_COM_Offshore, a model developed by the National Energy Technology Laboratory (NETL) as a screening-level offshore saline GCS cost modeling tool. Based on NETL’s widely used CO2_S_COM cost model for onshore saline CS, CO2_S_COM_Offshore enables technoeconomic analysis of GCS in offshore areas. This model comprehensively incorporates multiple facets of offshore GCS projects, from regional evaluation and site selection to permitting, transport, operations, monitoring, site closure, and decommissioning. In general, the model can explore the cost implications for potential offshore GCS project(s) by enabling the user to change several project operational and financial attribute configurations. Key inputs include offshore storage formation options, CO2 injection rate and duration, infrastructure types, monitoring intensity, project financing, and post-injection site care duration. Supporting cost algorithms within CO2_S_COM_Offshore were compiled utilizing S&P Global’ s QUE$TORTM cost estimation software alongside a variety of open-source scientific literature. In addition to reviewing key model components, we discuss several sensitivity analyses, input variabilities, and results on analysis of break-even CO2 price required by a project based on different regulation/policy and operational scenarios for the offshore Gulf of Mexico. These results indicate the value of modeling offshore GCS specifically, and the potential of offshore GCS within a decarbonization value chain. Presented at the 41st USAEE/IAEE North American Conference, 3-6 November 2024, Baton Rouge, LA, United States.

Mark-Moser, Mackenzie K.↗
DOE OSTI2023

Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

Computational methods for creating in silico libraries of molecular descriptors (e.g., collision cross sections) are becoming increasingly prevalent due to the limited number of authentic reference materials available for traditional library building. These so-called “reference-free metabolomics” methods require sampling sets of molecular conformers in order to produce high accuracy property predictions. Due to the computational cost of the subsequent calculations for each conformer, there is a need to sample the most relevant subset and avoid repeating calculations on conformers that are nearly identical. The goal of this study is to introduce a heuristic method of finding the most dissimilar conformers from a larger population in order to help speed up reference-free calculation methods and maintain a high property prediction accuracy. Finding the set of the n items most dissimilar from each other out of a larger population becomes increasingly difficult and computationally expensive as either n or the population size grows large. Because there exists a pairwise relationship between each item and all other items in the population, finding the set of the n most dissimilar items is different than simply sorting an array of numbers. For instance, if you have a set of the most dissimilar n = 4 items, one or more of the items from n = 4 might not be in the set n = 5. An exact solution would have to search all possible combinations of size n in the population exhaustively. We present an open-source software called similarity downselection (SDS), written in Python and freely available on GitHub. SDS implements a heuristic algorithm for quickly finding the approximate set(s) of the n most dissimilar items. We benchmark SDS against a Monte Carlo method, which attempts to find the exact solution through repeated random sampling. We show that for SDS to find the set of n most dissimilar conformers, our method is not only orders of magnitude faster, but it is also more accurate than running Monte Carlo for 1,000,000 iterations, each searching for set sizes n = 3–7 out of a population of 50,000. We also benchmark SDS against the exact solution for example small populations, showing that SDS produces a solution close to the exact solution in these instances. Using theoretical approaches, we also demonstrate the constraints of the greedy algorithm and its efficacy as a ratio to the exact solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Accelerating the Inference of the Exa.TrkX Pipeline

Recently, graph neural networks (GNNs) have been successfully used for a variety of particle reconstruction problems in high energy physics, including particle tracking. The Exa.TrkX pipeline based on GNNs demonstrated promising performance in reconstructing particle tracks in dense environments. It includes five discrete steps: data encoding, graph building, edge filtering, GNN, and track labeling. All steps were written in Python and run on both GPUs and CPUs. In this work, we accelerate the Python implementation of the pipeline through customized and commercial GPU-enabled software libraries, and develop a C++ implementation for inferencing the pipeline. The implementation features an improved, CUDA-enabled fixed-radius nearest neighbor search for graph building and a weakly connected component graph algorithm for track labeling. GNNs and other trained deep learning models are converted to ONNX and inferenced via the ONNX Runtime C++ API. The complete C++ implementation of the pipeline allows integration with existing tracking software. We report the memory usage and average event latency tracking performance of our implementation applied to the TrackML benchmark dataset.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2023

Optimization under uncertainty of a hybrid waste tire and natural gas feedstock flexible polygeneration system using a decomposition algorithm

Market uncertainties motivate the development of flexible polygeneration systems that are able to adjust operating conditions to favor production of the most profitable product portfolio. However, this operational flexibility comes at the cost of higher capital expenditure. A scenario-based two-stage stochastic nonconvex Mixed-Integer Nonlinear Programming (MINLP) approach lends itself naturally to optimizing these trade-offs. This work studies the optimal design and operation under uncertainty of a hybrid feedstock flexible polygeneration system producing electricity, methanol, dimethyl ether, olefins or liquefied (synthetic) natural gas. A recently developed C++ based software framework (named GOSSIP) is used for modeling the optimization problem as well as its efficient solution using the Nonconvex Generalized Benders Decomposition (NGBD) algorithm. Two different cases are studied: The first uses estimates of the means and variances of the uncertain parameters from historical data, whereas the second assesses the impact of increased uncertain parameter volatility. The value of implementing flexible designs characterized by the value of the stochastic solution (VSS) is in the range of 260–405 M$ for a scale of approximately 893 MW of thermal input. Increased price volatility around the same mean results in higher expected net present value and VSS as operational flexibility allows for asymmetric exploitation of price peaks.

42 ENGINEERING↗
DOE OSTI2023

Neural Networks-Based Inverter Control: Modeling and Adaptive Optimization for Smart Distribution Networks

The optimal voltage control of inverter-based resources, especially under the high penetration of solar photovoltaics, is critical to the stability of the distribution power system. However, the computational complexity as well as the coordinated operation performance of the voltage control optimization in the distribution power system limits the real-time applications. To mitigate this issue, a model-free based adaptive optimal control scheme for the smart inverter is proposed to maximize the active power generation, minimize the power loss, and maintain the bus voltages in smart distribution networks. An inverter-based optimization model for coordinated operation is first established, considering the uncertainties of renewable power generation. Subsequently, by collecting the data and control strategies, the neural networks (NNs) based algorithm is proposed to efficiently predict the best possible control strategy. The main objective of this scheme is to accurately predict candidate optimal solutions with near-negligible feasibility and optimization gaps, with the advantage of avoiding complicated iteration-based numerical algorithms. Thereafter, the co-simulation among OpenDSS, MATLAB, and Python is set up to fully take advantage of the three individual software. Experiments are conducted based on different control parameter characteristics and structures of NNs. Finally, the results reveal that an average mean squared error of 0.013 and 1 ms response time are achieved, which is lower than some state-of-the-art methods.

42 ENGINEERING↗
DOE OSTI2026

Leveraging Qubit Loss Detection in Fault-Tolerant Quantum Algorithms

Qubit loss errors constitute a dominant source of noise in many quantum hardware systems, particularly in neutral-atom quantum computers. We develop a theoretical framework to effectively detect and correct loss errors in logical algorithms and leverage such loss information in decoding. Considering general quantum error correction codes and logical circuits, we introduce a delayed-erasure decoder for experimentally motivated error models which leverages information from delayed loss detection to accurately correct loss errors, even when the precise moment of the error is unknown. Using this decoder, we identify strategies for detecting and correcting loss errors based on the logical circuit structure. For deep circuits prior to logical measurement, we explore methods to integrate loss detection into syndrome extraction with minimal overhead, identifying optimal strategies depending on the qubit loss fraction in the noise and hardware capabilities. In contrast, we find that many key algorithmic subroutines involve frequent gate teleportation, shortening the circuit depth before logical measurement and naturally replacing qubits with no additional experimental overhead. We simulate this setting using a toy model algorithm for small-angle synthesis and find a significant performance improvement as the loss fraction increases. These results provide a path forward for advancing large-scale fault-tolerant quantum computation in systems with loss error detection.

atoms↗
DOE OSTI2021

TEAM Project Review, Year 2

This report summarizes our research activities within the TEAM project between December 2020 and December 2021, funded by the ASCR Advanced Research in Quantum Computing program. During the reporting period the LLNL-MSU team has made progress on several fronts. An overarching goal of the team is to provide a comprehensive suite of software tools that can be used for the Characterize-Optimize-Compute loop needed to implement and execute algorithms on quantum devices. We are concurrently developing lightweight solvers that can be used on desktop computers to find optimal control pulses and to characterize small quantum systems (consisting of a few transmons and cavities). However, desktop computers are insufficient for simulating and characterizing larger quantum systems. We have therefore also developed parallel, distributed memory, simulators and optimization solvers, both for open and closed quantum systems. These parallel solvers have, for example, been used to study quantum optimal control for pure-state preparation, utilizing 1000’s of cores on a modern high-performance computing (HPC) platform.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Computational tools and algorithms for ion mobility spectrometry-mass spectrometry

Ion mobility spectrometry-mass spectrometry (IMS-MS or IM-MS) is a powerful analytical technique that combines the gas-phase separation capabilities of IM with the identification and quantification capabilities of MS. IM-MS can differentiate molecules with indistinguishable masses but different structures (e.g., isomers, isobars, molecular classes, and contaminant ions). The importance of this analytical technique is reflected by a staged increase in the number of applications for molecular characterization across a variety of fields, from different MS-based omics (proteomics, metabolomics, lipidomics, etc.) to the structural characterization of glycans, organic matter, proteins, and macromolecular complexes. With the increasing application of IM-MS there is a pressing need for effective and accessible computational tools. This article presents an overview of the most recent free and open-source software tools specifically tailored for the analysis and interpretation of data derived from IM-MS instrumentation. This review enumerates these tools and outlines their main algorithmic approaches, while highlighting representative applications across different fields. Finally, a discussion of current limitations and expectable improvements is presented.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Data analysis and modeling pipelines for controlled networked social science experiments

There is large interest in networked social science experiments for understanding human behavior at-scale. Significant effort is required to perform data analytics on experimental outputs and for computational modeling of custom experiments. Moreover, experiments and modeling are often performed in a cycle, enabling iterative experimental refinement and data modeling to uncover interesting insights and to generate/refute hypotheses about social behaviors. The current practice for social analysts is to develop tailor-made computer programs and analytical scripts for experiments and modeling. This often leads to inefficiencies and duplication of effort. In this work, we propose a pipeline framework to take a significant step towards overcoming these challenges. Our contribution is to describe the design and implementation of a software system to automate many of the steps involved in analyzing social science experimental data, building models to capture the behavior of human subjects, and providing data to test hypotheses. The proposed pipeline framework consists of formal models, formal algorithms, and theoretical models as the basis for the design and implementation. We propose a formal data model, such that if an experiment can be described in terms of this model, then our pipeline software can be used to analyze data efficiently. The merits of the proposed pipeline framework is elaborated by several case studies of networked social science experiments.

97 MATHEMATICS AND COMPUTING↗