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All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

On polynomial preconditioning for indefinite Hermitian matrices

The minimal residual method is studied combined with polynomial preconditioning for solving large linear systems (Ax = b) with indefinite Hermitian coefficient matrices (A). The standard approach for choosing the polynomial preconditioners leads to preconditioned systems which are positive definite. Here, a different strategy is studied which leaves the preconditioned coefficient matrix indefinite. More precisely, the polynomial preconditioner is designed to cluster the positive, resp. negative eigenvalues of A around 1, resp. around some negative constant. In particular, it is shown that such indefinite polynomial preconditioners can be obtained as the optimal solutions of a certain two parameter family of Chebyshev approximation problems. Some basic results are established for these approximation problems and a Remez type algorithm is sketched for their numerical solution. The problem of selecting the parameters such that the resulting indefinite polynomial preconditioners speeds up the convergence of minimal residual method optimally is also addressed. An approach is proposed based on the concept of asymptotic convergence factors. Finally, some numerical examples of indefinite polynomial preconditioners are given.

Freund, Roland W.↗
NASA NTRS2011

Evolutionary Computational Methods for Identifying Emergent Behavior in Autonomous Systems

A technique based on Evolutionary Computational Methods (ECMs) was developed that allows for the automated optimization of complex computationally modeled systems, such as autonomous systems. The primary technology, which enables the ECM to find optimal solutions in complex search spaces, derives from evolutionary algorithms such as the genetic algorithm and differential evolution. These methods are based on biological processes, particularly genetics, and define an iterative process that evolves parameter sets into an optimum. Evolutionary computation is a method that operates on a population of existing computational-based engineering models (or simulators) and competes them using biologically inspired genetic operators on large parallel cluster computers. The result is the ability to automatically find design optimizations and trades, and thereby greatly amplify the role of the system engineer.

Terrile, Richard J.↗
NASA NTRS2016

DeepSAT: A Deep Learning Approach to Tree-Cover Delineation in 1-m NAIP Imagery for the Continental United States

High resolution tree cover classification maps are needed to increase the accuracy of current land ecosystem and climate model outputs. Limited studies are in place that demonstrates the state-of-the-art in deriving very high resolution (VHR) tree cover products. In addition, most methods heavily rely on commercial softwares that are difficult to scale given the region of study (e.g. continents to globe). Complexities in present approaches relate to (a) scalability of the algorithm, (b) large image data processing (compute and memory intensive), (c) computational cost, (d) massively parallel architecture, and (e) machine learning automation. In addition, VHR satellite datasets are of the order of terabytes and features extracted from these datasets are of the order of petabytes. In our present study, we have acquired the National Agriculture Imagery Program (NAIP) dataset for the Continental United States at a spatial resolution of 1-m. This data comes as image tiles (a total of quarter million image scenes with ~60 million pixels) and has a total size of ~65 terabytes for a single acquisition. Features extracted from the entire dataset would amount to ~8-10 petabytes. In our proposed approach, we have implemented a novel semi-automated machine learning algorithm rooted on the principles of "deep learning" to delineate the percentage of tree cover. Using the NASA Earth Exchange (NEX) initiative, we have developed an end-to-end architecture by integrating a segmentation module based on Statistical Region Merging, a classification algorithm using Deep Belief Network and a structured prediction algorithm using Conditional Random Fields to integrate the results from the segmentation and classification modules to create per-pixel class labels. The training process is scaled up using the power of GPUs and the prediction is scaled to quarter million NAIP tiles spanning the whole of Continental United States using the NEX HPC supercomputing cluster. An initial pilot over the state of California spanning a total of 11,095 NAIP tiles covering a total geographical area of 163,696 sq. miles has produced true positive rates of around 88 percent for fragmented forests and 74 percent for urban tree cover areas, with false positive rates lower than 2 percent for both landscapes.

Imagery↗
DOE OSTI2024

Integrating subsystem embedding subalgebras and coupled cluster Green’s function: a theoretical foundation for quantum embedding in excitation manifold

Here, in this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC) formalism. This integration focuses primarily on delineating the characteristics of the sub-system and the corresponding segments of the Green's function, defined explicitly by active orbitals. Crucially, our work involves the adaptation of the SES-CC paradigm, addressing the left eigenvalue problem through a distinct form of Hamiltonian similarity transformation. This advancement not only facilitates a comprehensive representation of the interaction between the embedded sub-system and its surrounding environment but also paves the way for the quantum mechanical description of multiple embedded domains, particularly by employing the emergent quantum flow algorithms. Our theoretical underpinnings further set the stage for a generalization to multiple embedded sub-systems. This expansion holds significant promise for the exploration and application of non-equilibrium quantum systems, enhancing the understanding of system–environment interactions. In doing so, the research underscores the potential of SES-CC embedding within the realm of quantum computations and multi-scale simulations, promising a good balance between accuracy and computational efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantifying Atomically Dispersed Catalysts Using Deep Learning Assisted Microscopy

The catalytic performance of atomically dispersed catalysts (ADCs) is greatly influenced by their atomic configurations, such as atom–atom distances, clustering of atoms into dimers and trimers, and their distributions. Scanning transmission electron microscopy (STEM) is a powerful technique for imaging ADCs at the atomic scale; however, most STEM analyses of ADCs thus far have relied on human labeling, making it difficult to analyze large data sets. Here, we introduce a convolutional neural network (CNN)-based algorithm capable of quantifying the spatial arrangement of different adatom configurations. The algorithm was tested on different ADCs with varying support crystallinity and homogeneity. Results show that our algorithm can accurately identify atom positions and effectively analyze large data sets. Here, this work provides a robust method to overcome a major bottleneck in STEM analysis for ADC catalyst research. We highlight the potential of this method to serve as an on-the-fly analysis tool for catalysts in future in situ microscopy experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Morphological descriptors of nanoparticles: The link between atomistic structures and x-ray absorption spectra

Understanding and quantifying the morphology of nanoparticles are essential for linking their atomic structure to diverse applications and verifying theoretical models. While experimental information on the structure of nanoparticles in the size range below ∼5 nm can be extracted from x-ray absorption spectroscopy using a small number of descriptors—most commonly coordination numbers—developing an understanding of morphology descriptors from experimental data remains a challenge. Here, in this study, we introduce NanoGene, a genetic algorithm-based method for generating structurally diverse nanoparticle models guided by user-defined descriptors. We establish correlations among structural, size-related, and morphological descriptors and demonstrate how experimentally accessible parameters, such as coordination numbers, can be leveraged to infer otherwise inaccessible ones, such as the generalized coordination number or particle oblateness. Principal component and clustering analyses reveal the relative importance of descriptors, with the number of atoms emerging as a key discriminant of the nanoparticle structure. By providing both the methodology and an extensive dataset of nanoparticle geometries, this work offers a practical foundation for descriptor-based analysis and interpretation of experimental observations, bridging the gap between local atomic coordinates and global morphological characterization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

via machinae : Searching for stellar streams using unsupervised machine learning

ABSTRACT We develop a new machine learning algorithm, via machinae, to identify cold stellar streams in data from the Gaia telescope. via machinae is based on ANODE, a general method that uses conditional density estimation and sideband interpolation to detect local overdensities in the data in a model agnostic way. By applying ANODE to the positions, proper motions, and photometry of stars observed by Gaia, via machinae obtains a collection of those stars deemed most likely to belong to a stellar stream. We further apply an automated line-finding method based on the Hough transform to search for line-like features in patches of the sky. In this paper, we describe the via machinae algorithm in detail and demonstrate our approach on the prominent stream GD-1. Though some parts of the algorithm are tuned to increase sensitivity to cold streams, the via machinae technique itself does not rely on astrophysical assumptions, such as the potential of the Milky Way or stellar isochrones. This flexibility suggests that it may have further applications in identifying other anomalous structures within the Gaia data set, for example debris flow and globular clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The parallelism motifs of genomic data analysis

Genomic datasets are growing dramatically as the cost of sequencing continues to decline and small sequencing devices become available. Enormous community databases store and share these data with the research community, but some of these genomic data analysis problems require large-scale computational platforms to meet both the memory and computational requirements. These applications differ from scientific simulations that dominate the workload on high-end parallel systems today and place different requirements on programming support, software libraries and parallel architectural design. For example, they involve irregular communication patterns such as asynchronous updates to shared data structures. We consider several problems in high-performance genomics analysis, including alignment, profiling, clustering and assembly for both single genomes and metagenomes. We identify some of the common computational patterns or ‘motifs’ that help inform parallelization strategies and compare our motifs to some of the established lists, arguing that at least two key patterns, sorting and hashing, are missing. This article is part of a discussion meeting issue ‘Numerical algorithms for high-performance computational science’.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Application of Machine Learning and Data Augmentation Algorithms in the Discovery of Metal Hydrides for Hydrogen Storage

The development of efficient and sustainable hydrogen storage materials is a key challenge for realizing hydrogen as a clean and flexible energy carrier. Among various options, metal hydrides offer high volumetric storage density and operational safety, yet their application is limited by thermodynamic, kinetic, and compositional constraints. In this work, we investigate the potential of machine learning (ML) to predict key thermodynamic properties—equilibrium plateau pressure, enthalpy, and entropy of hydride formation—based solely on alloy composition using Magpie-generated descriptors. We significantly expand an existing experimental dataset from ~400 to 806 entries and assess the impact of dataset size and data augmentation, using the PADRE algorithm, on model performance. Models including Support Vector Machines and Gradient Boosted Random Forests were trained and optimized via grid search and cross-validation. Results show a marked improvement in predictive accuracy with increased dataset size, while data augmentation benefits are limited to smaller datasets and do not improve accuracy in underrepresented pressure regimes. Furthermore, clustering and cross-validation analyses highlight the limited generalizability of models across different material classes, though high accuracy is achieved when training and testing within a single hydride family (e.g., AB2). The study demonstrates the viability and limitations of ML for accelerating hydride discovery, emphasizing the importance of dataset diversity and representation for robust property prediction.

augmentation↗
DOE OSTI2021

Parallelizing the Unpacking and Clustering of Detector Data for Reconstruction of Charged Particle Tracks on Multi-core CPUs and Many-core GPUs

We present results from parallelizing the unpacking and clustering steps of the raw data from the silicon strip modules for reconstruction of charged particle tracks. Throughput is further improved by concurrently processing multiple events using nested OpenMP parallelism on CPU or CUDA streams on GPU. The new implementation along with earlier work in developing a parallelized and vectorized implementation of the combinatoric Kalman filter algorithm has enabled efficient global reconstruction of the entire event on modern computer architectures. We demonstrate the performance of the new implementation on Intel Xeon and NVIDIA GPU architectures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

NASA/GEWEX SRB Surface Radiation Budget Fluxes Through the Prism of Weather States

The NASA/GEWEX Surface Radiation Budget Version 4 (SRB Rel4) product is now publicly available, covering the period from July 1983 through June 2017. This supersedes the SRB Rel3 (Stackhouse et al., 2011) product which has been used in the community for a wide variety of applications, including climate model validation, agriculture, solar energy, and architecture. SRB Rel4 uses the newly recalibrated and processed ISCCP HXS product as its primary input for cloud and radiance data, replacing ISCCP DX with a ninefold increase in pixel count (10km instead of 30km). This version retains a 1°x1° resolution but benefits from a much larger number of samples per grid box than the SRB Rel3. ISCCP also provides an atmospheric temperature and moisture dataset known as nnHIRS which we use here, along with Seaflux and Landflux surface and near-surface meteorological parameters. Rel4 incorporates several important algorithm improvements. These include recalculated shortwave (SW) atmospheric transmissivities and reflectivities yielding a somewhat less transmissive atmosphere. Both shortwave and longwave (LW) now also include variable aerosol composition and radiative properties, allowing for the use of a detailed aerosol history from the Max Planck Institute Aerosol Climatology (MACv1). LW and SW algorithms now produce pristine sky fluxes, allowing the aerosol flux effects to be quantified. For SW, ocean albedo and snow/ice albedo are improved from Release 3. Total solar irradiance is now variable, and reduced to an average of 1361 Wm-2. The radiative treatment of ice cloud is improved. For the LW, a climatological monthly varying spectral surface emissivity is added. Here we evaluate the SRB Rel4 top of atmosphere (TOA) and surface fluxes in the context of weather states and oceanic regions. Weather states (Tselioudis et al., 2013, Tselioudis et al., 2021) are defined by K-means clustering 2-D histograms of satellite-retrieved cloud optical depths and cloud top pressures. The most recent (Tselioudis et al., 2021) weather states derived from the International Satellite Cloud Climatology Project (ISCCP) H-series data results in eight cloud weather states and one clear sky weather state, for a total of nine weather states. We examine the statistics of SRB Rel4 fluxes for each weather state and a variety of relevant land and ocean regions. We compare to similar analyses performed on CERES EBAF and SYN1Deg flux products, and validate against Baseline Surface Radiometer Network (BSRN) land stations and Pacific Marine Environmental Laboratory (PMEL) ocean buoy data. It is demonstrated that the weather state concept is valuable when examining the comparative strengths and weaknesses of satellite radiative flux algorithms.

Atmospheric Radiation↗
DOE OSTI2022

A novel cosmic filament catalogue from SDSS data

Here, in this work, we present a new catalogue of cosmic filaments obtained from the latest Sloan Digital Sky Survey (SDSS) public data. In order to detect filaments, we implement a version of the Subspace-Constrained Mean-Shift algorithm that is boosted by machine learning techniques. This allows us to detect cosmic filaments as one-dimensional maxima in the galaxy density distribution. Our filament catalogue uses the cosmological sample of SDSS, including Data Release 16, and therefore inherits its sky footprint (aside from small border effects) and redshift coverage. In particular, this means that, taking advantage of the quasar sample, our filament reconstruction covers redshifts up to z = 2.2, making it one of the deepest filament reconstructions to our knowledge. We follow a tomographic approach and slice the galaxy data in 269 shells at different redshift. The reconstruction algorithm is applied to 2D spherical maps. The catalogue provides the position and uncertainty of each detection for each redshift slice. The quality of our detections, which we assess with several metrics, show improvement with respect to previous public catalogues obtained with similar methods. We also detect a highly significant correlation between our filament catalogue and galaxy cluster catalogues built from microwave observations of the Planck Satellite and the Atacama Cosmology Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Transonic Navier-Stokes computations of strake-generated vortex interactions for a fighter-like configuration

Transonic Euler/Navier-Stokes computations are accomplished for wing-body flow fields using a computer program called Transonic Navier-Stokes (TNS). The wing-body grids are generated using a program called ZONER, which subdivides a coarse grid about a fighter-like aircraft configuration into smaller zones, which are tailored to local grid requirements. These zones can be either finely clustered for capture of viscous effects, or coarsely clustered for inviscid portions of the flow field. Different equation sets may be solved in the different zone types. This modular approach also affords the opportunity to modify a local region of the grid without recomputing the global grid. This capability speeds up the design optimization process when quick modifications to the geometry definition are desired. The solution algorithm embodied in TNS is implicit, and is capable of capturing pressure gradients associated with shocks. The algebraic turbulence model employed has proven adequate for viscous interactions with moderate separation. Results confirm that the TNS program can successfully be used to simulate transonic viscous flows about complicated 3-D geometries.

Reznick, Steve↗
NASA NTRS1991

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations - Application to cis- and trans-HONO

An efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.

Lee, Timothy J.↗
NASA NTRS1993

Design of partially supervised classifiers for multispectral image data

A partially supervised classification problem is addressed, especially when the class definition and corresponding training samples are provided a priori only for just one particular class. In practical applications of pattern classification techniques, a frequently observed characteristic is the heavy, often nearly impossible requirements on representative prior statistical class characteristics of all classes in a given data set. Considering the effort in both time and man-power required to have a well-defined, exhaustive list of classes with a corresponding representative set of training samples, this 'partially' supervised capability would be very desirable, assuming adequate classifier performance can be obtained. Two different classification algorithms are developed to achieve simplicity in classifier design by reducing the requirement of prior statistical information without sacrificing significant classifying capability. The first one is based on optimal significance testing, where the optimal acceptance probability is estimated directly from the data set. In the second approach, the partially supervised classification is considered as a problem of unsupervised clustering with initially one known cluster or class. A weighted unsupervised clustering procedure is developed to automatically define other classes and estimate their class statistics. The operational simplicity thus realized should make these partially supervised classification schemes very viable tools in pattern classification.

Jeon, Byeungwoo↗
DOE OSTI2021

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select configuration interaction (CI) and coupled cluster (CC) methods, it is necessary to have a virtual space that is able to capture a significant amount of electron-electron correlation in the system. The virtual orbitals in a pseudopotential plane-wave Hartree–Fock calculation, because of Coulomb repulsion, are often scattering states that interact very weakly with the filled orbitals. As a result, very little correlation energy is captured from them. The use of virtual spaces derived from the one-electron operators has also been tried, and while some correlations are captured, the amount is quite low. To overcome these limitations, we have been developing new classes of algorithms to define virtual spaces by optimizing orbitals from small pairwise CI Hamiltonians, which we term as correlation optimized virtual orbitals with the abbreviation COVOs. With these procedures, we have been able to derive virtual spaces, containing only a few orbitals, which are able to capture a significant amount of correlation. The focus in this manuscript is on using these derived basis sets to target full CI (FCI) quality results for H2 on near-term quantum computers. However, the initial results for this approach were promising. We were able to obtain good agreement with FCI/cc-pVTZ results for this system with just 4 virtual orbitals, using both FCI and quantum simulations. The quality of the results using COVOs suggests that it may be possible to use them in other many-body approaches, including coupled cluster and Møller–Plesset perturbation theories, and open up the door to many-body calculations for pseudopotential plane-wave basis set methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Solving the nuclear pairing model with neural network quantum states

In this work, we present a variational Monte Carlo method that solves the nuclear many-body problem in the occupation number formalism exploiting an artificial neural network representation of the groundstate wave function. A memory-efficient version of the stochastic reconfiguration algorithm is developed to train the network by minimizing the expectation value of the Hamiltonian. We benchmark this approach against widely used nuclear many-body methods by solving a model used to describe pairing in nuclei for different types of interaction and different values of the interaction strength. Despite its polynomial computational cost, our method outperforms coupled-cluster and provides energies that are in excellent agreement with the numerically-exact full configuration interaction values.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗