Search NASA⌕ Search

SEARCH · Search NASA

Results for “Algorithm Development”

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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Enhanced PDV waveform search and analysis method using parallel circular-convolution / cross-correlation for improved dynamic surface velocity extraction [Poster]

Previous work on exhaustive search methodologies for extracting best-match parameters pertaining to dynamic surface quantities from PDV was done by cross-correlating synthetically generated PDV waveforms with observed counterparts using the circular-convolution theorem. This work was further developed into an open-source PDV analysis toolkit called CCPDVANALYSIS which expands upon and enhances the previously tested methods by parallelizing serial algorithmic components and incorporating a comprehensive script library for different flavors of instantaneous frequency functions utilized in generating synthetic PDV waveforms. Results of these enhancements have been shown to markedly decrease execution times of exhaustive search and extraction algorithms and produce improved velocity recoveries for low-velocity and dynamically varying velocity signals. The CCPDVANALYSIS script library demonstrates an advanced method for extracting velocities from low-velocity and non-constant velocity signals further extending and improving the methods beyond capabilities of traditional frequency domain tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

FY 2025 End of Year Report: Seismic Monitoring of Underground Vibration Sources using Distributed Acoustic Sensing (DAS) and Seismometers

This end-of-year report summarizes progress on using seismic monitoring to detect, associate, and locate anomalous vibration signals that may indicate potential containment breaches. The work focused on four key tasks: 1. Developing a database of continuous waveforms and ground-truth event data from multiple sensing modalities. 2. Refining and implementing detection and association algorithms to generate a catalog of anomalous underground activities. 3. Testing and improving distributed acoustic sensing amplitude-based geolocation methods to build an event location catalog. 4. Testing and refining seismic array polarization-based geolocation methods to build an event location catalog. This report provides a brief recap of results from the FY25 midyear report (Tasks 1 and 2) and presents new findings from geolocation methods (Tasks 3 and 4).

58 GEOSCIENCES↗
DOE OSTI2025

A derecho climatology (2004–2021) in the United States based on machine learning identification of bow echoes

Due to their persistent widespread severe winds, derechos pose significant threats to human safety and property, with impacts comparable to many tornadoes and hurricanes. Yet, automated detection of derechos remains challenging due to the absence of spatiotemporally continuous observations and the complex criteria employed to define the phenomenon. This study presents an objective derecho detection approach capable of automatically identifying derechos through both observations and model results. The approach is grounded in a physically based definition of derechos and integrates three algorithms: (1) the Python Flexible Object Tracker (PyFLEXTRKR) algorithm to track mesoscale convective systems (MCSs), (2) a semantic segmentation convolutional neural network to identify bow echoes, and (3) a comprehensive classification algorithm to detect derechos within MCS life cycles and distinguish derecho-producing from non-derecho-producing MCSs. Using this approach, we developed a novel high-resolution (4 km and hourly) observational dataset of derechos and accompanying derecho-producing MCSs over the United States east of the Rocky Mountains from 2004 to 2021. The dataset consists of two subsets based on different gust speed data sources and is analyzed to document the climatology of derechos in the United States. On average, 12–15 derechos are identified per year, aligning with previous estimations (∼6–21 events annually). The spatial distribution and seasonal variation patterns are consistent with prior studies, showing peak occurrences in the Great Plains and the Midwest during the warm season. Additionally, during the study period, derechos account for approximately 3.1 % of measured damaging gusts (≥25.93 m s−1) over the eastern United States. The dataset is publicly available at https://doi.org/10.5281/zenodo.14835362 (Li et al., 2025).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Graph-based Simulation Framework for Power Resilience Estimation and Enhancement

The increasing frequency of extreme weather events poses significant risks to power distribution systems, leading to widespread outages and severe economic and social consequences. This paper presents a novel simulation framework for assessing and enhancing the resilience of power distribution networks under such conditions. Resilience is estimated through Monte Carlo simulations, which simulate extreme weather scenarios and evaluate the impact on infrastructure fragility. Due to the proprietary nature of power network topology, a distribution network is synthesized using publicly available data. To generate the weather scenarios, an extreme weather generation method is developed. To enhance resilience, renewable resources such as solar panels and energy storage systems (batteries in this study) are incorporated. A customized Genetic Algorithm is proposed to determine the optimal locations and capacities for solar panels and battery installations, maximizing resilience while balancing cost constraints. Experiment results demonstrate that on a large-scale synthetic distribution network with more than 300,000 nodes and 300,000 edges, the proposed framework can efficiently evaluate the resilience, and enhance the resilience through the installations of distributed energy resources (DERs), providing utilities with valuable insights for community-level power system resilience estimation and enhancement.

Wang, Xuesong [Wayne State Univ., Detroit, MI (Uni↗
DOE OSTI2024

Root Cause Correlation Analysis of Software Failures via Orthogonal Defect Classification and Natural Language Processing

Systems theoretic process analysis (STPA) is becoming an increasingly popular technique to assess how complex digital software systems can fail. Rather than defining failures by their observable failure events, which may be sparse especially for safety rated nuclear digital instrumentation and control systems (DI&C), failures are defined as postulated unsafe actions under specific contextual conditions. This permits a top-down analysis of system hazards and identifies whether imposed constraints and requirements can sufficiently address undesirable hazards. However, STPA is a qualitative approach at identifying inadequacies in the development process and cannot currently be used to quantify unsafe action likelihoods for probabilistic risk assessment. Therefore, in this work, we examine the root causes of software failure and explore whether a consistent correlation can be linked to specific unsafe action classes. We implement Lbl2Vec, an unsupervised document classification and retrieval algorithm, on a database of 4,096 software defect reports acquired from various open-source software systems. By analyzing sentence structure, embedded labels, and word vectors, we show that certain defect types positively correlate to specific unsafe action classes over others. The correlations developed can be used to estimate the failure probability of safety intended DI&C systems which provides a licensing basis for nuclear plant modernization efforts.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Root Cause Correlation Analysis of Software Failures via Orthogonal Defect Classification and Natural Language Processing

Systems theoretic process analysis (STPA) is becoming an increasingly popular technique to assess how complex digital software systems can fail. Rather than defining failures by their observable failure events, which may be sparse especially for safety rated nuclear digital instrumentation and control systems (DI&C), failures are defined as postulated unsafe actions under specific contextual conditions. This permits a top-down analysis of system hazards and identifies whether imposed constraints and requirements can sufficiently address undesirable hazards. However, STPA is a qualitative approach at identifying inadequacies in the development process and cannot currently be used to quantify unsafe action likelihoods for probabilistic risk assessment. Therefore, in this work, we examine the root causes of software failure and explore whether a consistent correlation can be linked to specific unsafe action classes. We implement Lbl2Vec, an unsupervised document classification and retrieval algorithm, on a database of 4,096 software defect reports acquired from various open-source software systems. By analyzing sentence structure, embedded labels, and word vectors, we show that certain defect types positively correlate to specific unsafe action classes over others. The correlations developed can be used to estimate the failure probability of safety intended DI&C systems which provides a licensing basis for nuclear plant modernization efforts.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Machine learning models for segmentation and classification of cyanobacterial cells

Abstract Timelapse microscopy has recently been employed to study the metabolism and physiology of cyanobacteria at the single-cell level. However, the identification of individual cells in brightfield images remains a significant challenge. Traditional intensity-based segmentation algorithms perform poorly when identifying individual cells in dense colonies due to a lack of contrast between neighboring cells. Here, we describe a newly developed software package called Cypose which uses machine learning (ML) models to solve two specific tasks: segmentation of individual cyanobacterial cells, and classification of cellular phenotypes. The segmentation models are based on the Cellpose framework, while classification is performed using a convolutional neural network named Cyclass. To our knowledge, these are the first developed ML-based models for cyanobacteria segmentation and classification. When compared to other methods, our segmentation models showed improved performance and were able to segment cells with varied morphological phenotypes, as well as differentiate between live and lysed cells. We also found that our models were robust to imaging artifacts, such as dust and cell debris. Additionally, the classification model was able to identify different cellular phenotypes using only images as input. Together, these models improve cell segmentation accuracy and enable high-throughput analysis of dense cyanobacterial colonies and filamentous cyanobacteria.

Huffine, Clair A.↗
DOE OSTI2024

Transforming Science Through Software: Improving While Delivering 100×

The U.S. Department of Energy (DOE) Exascale Computing Project (ECP) funded the development of new (and the transformation of important existing) applications, libraries, and tools that realized improvement in performance and capabilities of often 100 times or more on emerging exascale computers. This exceptional gain inspired the title of this special issue: Transforming Science through Software: Improving while delivering 100X. The term 100X refers to advancing capabilities in modeling, simulation, and analysis by a factor of 100 or more using some combination of new algorithms, optimization techniques, software libraries, and programming models, coupled with the next generation of hardware for high-performance computing (HPC). The papers in this issue share experiences with the practice and science of scientific software development, with an emphasis on developing a coherent, portable, and sustainable HPC software ecosystem for next-generation computational science. Finally, we hope to foster expanded community efforts related to the fundamental role of sustainable scientific software ecosystems in advancing the computing sciences.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

BeyondFingerprinting: AI-guided discovery of robust materials & processes

BeyondFingerprinting was a 2021-2024 Sandia Grand Challenge LDRD exploring the potential to develop new resilient materials and manufacturing processes by taking an artificial-intelligence (AI)-guided approach that integrates human-subject-matter expertise with algorithms enriched with physics-based constraints to unearth process-structure-property correlations. Such algorithms, trained on high-throughput experiments and simulations, are shown to serve as surrogate models that efficiently detect key “fingerprints” in materials data, prognose material performance, and guide effective process improvements. To accelerate broader adoption across mission areas, this AI-guided approach was demonstrated with three complex process-centric exemplars: electroplating, physical vapor deposition, and laser powder bed fusion. Together, these exemplars impact nearly every hardware component relevant to DOE and NNSA national security missions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM SciDAC) (Technical Final Report)

Runaway electrons can severely damage the plasma facing components on ITER during a major disruption and pose a major risk for tokamak fusion. It has been recognized that an adequate disruption mitigation system (DMS) is essential for the safe operation of ITER. The United States is responsible for the design and implementation of the disruption mitigation system on ITER, and in July 2016 the Simulation Center for Runaway Electron Avoidance and Mitigation (SCREAM) was launched by DOE, in a joint Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) collaboration. SCREAM was a comprehensive theory and simulation SciDAC center that provided physics guidance in the avoidance and mitigation of runaway electrons, and in tandem with domestic and international experiments, helped establish the qualitative and quantitative bases for safe operational scenarios and viable mitigation techniques. The SCREAM center assembled a national team of experts in runaway electron physics, tokamak disruptions, magnetohydrodynamic (MHD) simulation, and advanced algorithms and computing. The team combined advanced simulation and analysis capability facilitated by direct participation of ASCR SciDAC institutes with theoretical models and code development by FES scientists to focus on the runaway risk for ITER and tokamaks in general. The research scope was focussed on integrated simulations of kinetic runaway electrons, including MHD and fluid models of impurity transport, within a research plan guided by theory. The specific research tasks were (1) establish the fundamental physics of runaway generation, saturation, and dynamical evolution in a tokamak; (2) examine the critical path toward runaway avoidance; and (3) investigate the viability and effectiveness of the leading candidate schemes for runaway mitigation. In all three areas, members of the team carried out scoping studies that established the readiness for rapid and critical advances, especially in the deployment and further development of large-to extreme-scale simulation tools. Our multi-pronged computational approach included (1) relativistic Fokker-Planck solvers with discretization in phase space, (2) self-consistent particle-in-cell techniques, (3) particle-based Monte-Carlo, and (4) MHD-particle hybrid simulations. Cross-check between these different methods provided an additional means for verification and further bolstered the fidelity of our physics prediction. Validation against experimental results brings confidence to the predictive capability for ITER and frequently leads to new ideas for understanding and mitigating the thermal quench driven runaway electron phenomenon.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Robust Explanations using Diverse Adversarially Trained Ensembles, Multi-Modal Contrastive Learning, and Attribution-based Confidence Metrics

The primary objective of this project is to strengthen the trustworthiness of AI systems by designing algorithms that make their internal decision-making processes more understandable to human users. This involves creating clear, interpretable explanations for AI decisions and developing metrics to assess these explanations' validity and reliability. Significant progress has been achieved through (i) developing symbolic explanations, (ii) generating meaningful interpretive insights, (iii) establishing accuracy and confidence metrics, and (iv) devising methods to evaluate the knowledge boundaries of AI models. To date, the research findings have been shared in peer-reviewed publications, with accompanying scientific and technical information (STI) detailed below.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Graph-Based Representations and Applications to Process Simulation

Rapid and robust convergence of a process flowsheet is critical to enable large-scale simulations that address core scientific questions related to process design, optimization, and sustainability. However, due to the highly coupled and nonlinear nature of chemical processes, efficiently solving a flowsheet remains a challenge. In this work, we show that graph representations of the underlying physical phenomena in unit operations may help identify potential avenues to systematically reformulate the network of equations and enable more robust topology-based convergence of flowsheets. To this end, we developed graph abstractions of the governing equations of vapor-liquid and liquid-liquid equilibrium separation equipment. These graph abstractions consist of a mesh of interconnected variable nodes and equation nodes that are systematically generated through PhenomeNode, a new open-source library in Python developed in this study. We show that partitioning the graph into separate mass, energy, and equilibrium subgraphs can help decouple nonlinearities and guide decomposition algorithms. By employing the graph abstraction on an industrial separation process for separating glacial acetic acid from water, we implemented a new block decomposition scheme in BioSTEAM and demonstrated that this can accelerate convergence over a traditional sequential modular approach.

Distillation↗
DOE OSTI2024

Quantum tensor network algorithms for evaluation of spectral functions on quantum computers

We investigate quantum algorithms derived from tensor networks to simulate the static and dynamic properties of quantum many-body systems. Using a sequentially prepared quantum circuit representation of a matrix product state (MPS) that we call a quantum tensor network (QTN), we demonstrate algorithms to prepare ground and excited states on a quantum computer and apply them to molecular nanomagnets (MNMs) as a paradigmatic example. In this setting, we develop two approaches for extracting the spectral correlation functions measured in neutron-scattering experiments: (a) a generalization of the SWAP test for computing wave function overlaps and, (b) a generalization of the notion of matrix product operators to the QTN setting which generates a linear combination of unitaries. The latter method is discussed in detail for translationally invariant spin-half systems, where it is shown to reduce the qubit resource requirements compared with the SWAP method and may be generalized to other systems. We demonstrate the versatility of our approaches by simulating spin-1/2 and spin-3/2 MNMs, with the latter being an experimentally relevant model of a Cr$^{3+}_{8}$ ring. Here, our approach has qubit requirements that are independent of the number of constituents of the many-body system and scale only logarithmically with the bond dimension of the MPS representation, making them appealing for implementation on near-term quantum hardware with mid-circuit measurement and reset.

Neutron scattering↗
DOE OSTI2025

MCCCS-MN

The MCCCS‒MN (Monte Carlo for Complex Chemical Systems‒Minnesota) software is developed by the Siepmann research group at the University of Minnesota. MCCCS‒MN allows for the simulation of multi-component molecular systems in the canonical, isobaric-isothermal (including constant stress for solids), grand-canonical, semi-grand, and Gibbs (NVT, NPT, and more than two simulation boxes) ensembles. It uses the configurational-bias Monte Carlo method to efficiently sample phase space for linear, branched and cyclic chain molecules, the adiabatic nuclear and electronic sampling Monte Carlo method to treat many-body polarization effects, and the aggregation-volume-bias Monte Carlo algorithm to efficiently sample the spatial distribution of associating molecules. MCCCS-MN employs a molecular representation of the system where force fields contain bonded and non-bonded terms. Funding for the development of MCCCS-MN through grants from the National Science Foundation (simulation of fluid phase equilibria and chromatography) and the Department of Energy (simulation of adsorption equilibria) is gratefully acknowledged.

Siepmann, J.Ilja [University of Minnesota - Twin C↗
DOE OSTI2024

Lyapunov-based nonlinear control of nonautonomous systems with individual input constraints

A control algorithm that can locally stabilize a specific class of multi-input multi-output nonautonomous nonlinear dynamical systems while satisfying individual input constraints is developed. The proposed Lyapunov-based state-feedback control law inherently accounts for the actuator amplitude saturation limits without the need for computationally expensive real-time optimization techniques. In addition to the control law, a formal definition for the local “controllable region” within which the controller can asymptotically drive the system states to the origin and satisfy the input saturation limits is also presented. The nonautonomous nature of the system dynamics implies that the “controllable region” continuously evolves with time. Therefore, a sufficient condition to maintain the system states within the “controllable region” is proposed in this work to make practical implementation feasible. The effectiveness of the controller is tested for a specific control problem arising in tokamaks, which are toroidal devices that use strong magnetic fields to confine a plasma (hot ionized gas). Here, the primary emphasis of tokamak research is to regulate the plasma properties around predetermined values to achieve stable plasma confinement. Nonlinear simulations show that the proposed controller can achieve the desired plasma control objectives in a DIII-D tokamak scenario.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multi-Objective Optimization of Uranium Target Assembly–3: A Comparison of Genetic and Traditional Methods

Commonly produced as a byproduct of uranium fission, 99 Mo is a key medical isotope that is in high demand in the United States. An international goal is to switch from medical isotope production technologies that require highly enriched uranium to medical isotope production technologies that require only low-enriched uranium. Niowave Inc. is contributing to this goal by developing an accelerator-driven subcritical assembly called the Uranium Target Assembly (UTA). This work compares the performance of Dakota’s Multi-Objective Genetic Algorithm (MOGA) against traditional sensitivity analysis in the neutronic optimization of the UTA-3 system. The design objectives are k-eigenvalue (k eff ) and natural uranium fission power, which are directly correlated with the amount of 99 Mo produced. Dakota:MOGA did not perform as well as human engineering ingenuity in optimization studies with high numbers of input parameters, such as fuel rod type selection and fuel rod placement. However, Dakota:MOGA did outperform traditional sensitivity analysis in optimization studies with fewer than 20 parameters and revealed the degree to which each parameter influences the optimal design space for k eff and natural uranium fission power (to a lesser extent). As the design model became more complex in the final stage of design, the computational resources required to calculate the design objective values in the Monte Carlo N-Particle transport code from selected input parameter combinations limited Dakota:MOGA’s performance, and, unfortunately, human intervention was required to discern the optimal design space. In conclusion, future work will attempt to reduce computational resource constraints by incorporating areduced-order neutronics model into the optimization cycle.

Accelerator-driven systems↗