SEARCH · Search NASA

Results for “randomized methods”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,621 records · Page 90

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

Computational high-throughput screening using molecular simulations is a powerful tool for identifying top-performing metal–organic frameworks (MOFs) for gas storage and separation applications. Accurate partial atomic charges are often required to model the electrostatic interactions between the MOF and the adsorbate, especially when the adsorption involves molecules with dipole or quadrupole moments such as water and CO 2 . Although ab initio methods can be used to calculate accurate partial atomic charges, these methods are impractical for screening large material databases because of the high computational cost. We developed a random forest machine learning model to predict the partial atomic charges in MOFs using a small yet meaningful set of features that represent both the elemental properties and the local environment of each atom. The model was trained and tested on a collection of about 320 000 density-derived electrostatic and chemical (DDEC) atomic charges calculated on a subset of the Computation-Ready Experimental Metal–Organic Framework (CoRE MOF-2019) database and separately on charge model 5 (CM5) charges. The model predicts accurate atomic charges for MOFs at a fraction of the computational cost of periodic density functional theory (DFT) and is found to be transferable to other porous molecular crystals and zeolites. In conclusion, a strong correlation is observed between the partial atomic charge and the average electronegativity difference between the central atom and its bonded neighbors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Measuring error rates of mid-circuit measurements

High-fidelity mid-circuit measurements, which read out the state of specific qubits in a multiqubit processor without destroying them or disrupting their neighbors, are a critical component for useful quantum computing. They enable fault-tolerant quantum error correction, dynamic circuits, and other paths to solving classically intractable problems. But there are few methods to assess their performance comprehensively. In this work, we address this gap by introducing the first randomized benchmarking protocol that measures the rate at which mid-circuit measurements induce errors in many-qubit circuits. Using this protocol, we detect and eliminate previously undetected measurement-induced crosstalk in a 20-qubit trapped-ion quantum computer. Then, we use the same protocol to measure the rate of measurement-induced crosstalk error on a 27-qubit IBM Q processor, and quantify how much of that error is eliminated by dynamical decoupling.

Hothem, Daniel [Sandia National Laboratories (SNL-↗

DOE OSTI2022

Neural network reconstruction of the dense matter equation of state from neutron star observables

The Equation of State (EoS) of strongly interacting cold and hot ultra-dense QCD matter remains a major challenge in the field of nuclear astrophysics. With the advancements in measurements of neutron star masses, radii, and tidal deformabilities, from electromagnetic and gravitational wave observations, neutron stars play an important role in constraining the ultra-dense QCD matter EoS. Here, in this work, we present a novel method that exploits deep learning techniques to reconstruct the neutron star EoS from mass-radius (M-R) observations. We employ neural networks (NNs) to represent the EoS in a model-independent way, within the range of ~1-7 times the nuclear saturation density. The unsupervised Automatic Differentiation (AD) framework is implemented to optimize the EoS, so as to yield through TOV equations, an M-R curve that best fits the observations. We demonstrate that this method works by rebuilding the EoS on mock data, i.e., mass-radius pairs derived from a randomly generated polytropic EoS. The reconstructed EoS fits the mock data with reasonable accuracy, using just 11 mock M-R pairs observations, close to the current number of actual observations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Correcting for fibre assignment incompleteness in the DESI Bright Galaxy Survey

The Dark Energy Spectroscopic Instrument (DESI) Bright Galaxy Survey (BGS) will be a survey of bright, low-redshift galaxies, which is planned to cover an area of ~14000 square degrees in three passes. Each pass will cover the survey area with ~2000 pointings, each of area ~8 square degrees. The BGS is currently proposed to consist of a bright high priority sample to an r-band magnitude limit r ~ 19.5, with a fainter low priority sample to r ~ 20. The geometry of the DESI fibre positioners in the focal plane of the telescope affects the completeness of the survey and has a non-trivial impact on clustering measurements. Using a BGS mock catalogue, we demonstrate that completeness due to fibre assignment primarily depends on the surface density of galaxies. Completeness is high (>95 per cent) in low-density regions, but very low (<10 per cent) in the centre of massive clusters. We apply the pair inverse probability (PIP) weighting correction to clustering measurements from a BGS mock which has been through the fibre assignment algorithm. This method is only unbiased if it is possible to observe every galaxy pair. To expedite this, we randomly promote a small fraction of the fainter sample to be high priority, and dither the set of tile positions by a small angle. We show that inverse pair weighting combined with angular upweighting provides an unbiased correction to galaxy clustering measurements for the complete three pass survey, and also after one pass, which is highly incomplete.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Achievable Rates for Concatenated Square Gottesman-Kitaev-Preskill Codes

The Gottesman-Kitaev-Preskill (GKP) codes are known to achieve optimal rates under displacement noise and pure-loss channels, which establishes theoretical foundations for its optimality. However, such optimal rates are only known to be achieved at a discrete set of noise strengths with the current self-dual symplectic lattice construction. In this work, we develop a new coding strategy using concatenated continuous variable-discrete variable encodings to go beyond past results and establish GKP’s optimal rate over all noise strengths. In particular, for displacement noise, the rate is obtained through a constructive approach by concatenating GKP codes with a quantum polar code and analog decoding. For a pure-loss channel, we prove the existence of capacity-achieving GKP codes through a random coding approach. These results highlight the capability of concatenation-based GKP codes and provides new methods for constructing good GKP lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

High-throughput genetics enables identification of nutrient utilization and accessory energy metabolism genes in a model methanogen

Archaea are widespread in the environment and play fundamental roles in diverse ecosystems; however, characterization of their unique biology requires advanced tools. This is particularly challenging when characterizing gene function. Here, we generate randomly barcoded transposon libraries in the model methanogenic archaeon Methanococcus maripaludis and use high-throughput growth methods to conduct fitness assays (RB-TnSeq) across over 100 unique growth conditions. Using our approach, we identified new genes involved in nutrient utilization and response to oxidative stress. We identified novel genes for the usage of diverse nitrogen sources in M. maripaludis including a putative regulator of alanine deamination and molybdate transporters important for nitrogen fixation. Furthermore, leveraging the fitness data, we inferred that M. maripaludis can utilize additional nitrogen sources including $\tiny{L}$-glutamine, $\tiny{D}$-glucuronamide, and adenosine. Under autotrophic growth conditions, we identified a gene encoding a domain of unknown function (DUF166) that is important for fitness and hypothesize that it has an accessory role in carbon dioxide assimilation. Finally, comparing fitness costs of oxygen versus sulfite stress, we identified a previously uncharacterized class of dissimilatory sulfite reductase-like proteins (Dsr-LP; group IIId) that is important during growth in the presence of sulfite. When overexpressed, Dsr-LP conferred sulfite resistance and enabled use of sulfite as the sole sulfur source. The high-throughput approach employed here allowed for generation of a large-scale data set that can be used as a resource to further understand gene function and metabolism in the archaeal domain.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Advanced Data Science Model for Detecting Intelligent Malware

This study focused on developing a robust artificial intelligence (AI) model capable of detecting and characterizing advanced malware in Internet of Things (IoT) devices using network data. By analyzing network traffic with various machine learning (ML) models, our AI model can identify and characterize malicious activities to significantly improve malware detection accuracy and reliability as compared to traditional methods. The developed AI/ML model was trained using network data from IoT devices, leveraging classifiers such as Random Forest, Gradient Boosting, AdaBoost, and others to optimize detection performance. This project demonstrates a scalable framework for real-time malware detection and characterization in IoT networks, capable of identifying infected devices and facilitating the necessary steps to remove or isolate them, thereby preventing further infections. Although digital twin (DT) integration is not yet implemented in the current model, it represents a promising future enhancement. By creating a virtual replica of physical IoT devices, DT technology would allow for real-time monitoring and analysis without directly accessing operational technology, thus reducing the risk of compromising or reducing the performance of actual devices. This integration would further enhance the security of IoT ecosystems, combining AI technology to better flag and detect indications of malware-infected devices within a nuclear system environment.

42 ENGINEERING↗

DOE OSTI2024

Evaluation of Uncertainties of Pressure Gain Measurements in Rotating Detonation Combustor

Experimentally measuring the pressure gain of a rotating detonation combustor through the method of equivalent available pressure is prone to many experimental uncertainties. A detailed analysis of sources of random and systematic uncertainties in the thrust and pressure gain is performed using data from a hydrogen/air-operated rotating detonation combustor. The combustor had an axial air inlet and a 50% exit constriction. The measured (negative) pressure gain values agree with the results in the literature for similar inlet-to-exit area ratios. The base drag correction on the centerbody was found to be the greatest source of uncertainty for the thrust. While thrust is the predominant source of random uncertainty in the pressure gain calculation, significant systematic errors can be committed due to the assumed exit Mach number. The impact of this assumption becomes more detrimental the closer to positive the measured pressure gain is. By experimentally evaluating the exit Mach number, the random and systematic uncertainty in pressure gain both decreased, indicating that this should be an essential step. A definitive demonstration of gain is challenging, given the assessed uncertainties, and recommendations are provided to increase the precision of the equivalent available pressure methodology.

Engineering↗

DOE OSTI2026

Optimizing Optical Searches for Supermassive Black Hole Binaries in Active Galactic Nuclei Light Curves: Fourier versus Bayesian Periodicity Detection

Simulations predict that supermassive black hole binaries (SMBHBs) will exhibit periodic brightness variations that may exceed the stochastic variability intrinsic to active galactic nuclei (AGN). In this paper, we simulate SMBHBs with damped random walk (DRW) AGN variability and an added sinusoidal signal from the orbital motion, and test three methods—a generalized Lomb–Scargle periodogram (GLSP), a nested Bayesian sampler (NBS), and a weighted wavelet z-transform (or WWZ)—to determine which is best at recovering the periodicity. Our simulated light curves follow the properties of the Catalina Real-Time Transient Survey (or CRTS), Legacy Survey of Space and Time (LSST), and Zwicky Transient Facility (ZTF) to best inform current and future SMBHB searches. We map a broad range of parameter space and identify which DRW-only light curves best mimic periodicity and pass each method’s model selection. The NBS performs best at detecting periodicity and filtering out DRW-only light curves. Combined candidate selection with both the NBS and GLSP significantly reduces false-positive rates (FPRs) with marginal impact on true-positive rates (TPRs). With this joint model selection pipeline, we find the lowest FPRs in ZTF-like simulations and the highest detection rates in LSST-like simulations. Using a modified computation of the false-alarm probability with GLSP, we efficiently triage LSST AGN light curves (∼10 7 light curves in ∼10–30 hr) and achieve TPRs and FPRs of ∼40% and ∼0.5%, respectively.

Banaszak, Sebastian M. [Vanderbilt Univ., Nashvill↗

NASA NTRS1971

NASTRAN computer system level 12.1

Program uses finite element displacement method for solving linear response of large, three-dimensional structures subject to static, dynamic, thermal, and random loadings. Program adapts to computers of different manufacture, permits up-dating and extention, allows interchange of output and input information between users, and is extensively documented.

Butler, T. G.↗

NASA NTRS1972

A new method for the determination of the mixing ratio hydrogen to helium in the giant planets.

By using a numerical iterative method, it is demonstrated that the mixing ratio H2/He on the giant planets can be inferred from spectral measurements of the intensity emitted by these planets in the far infrared range. The method is successfully applied to synthetic spectra of Saturn computed from atmospheric thermal models. The effect of random and systematic measurement errors on the determination of the mixing ratio is also studied.

Gautier, D.↗

NASA NTRS1976

Arrival time of satellite-broadened laser pulses

A method for measuring the time of arrival of very narrow laser pulses which have been reflected and randomly broadened by a target is examined. It is known that these return pulses from the target have very small rise times. A threshold detection algorithm that detects the rising edge of the pulse is used for obtaining the pulse arrival times. The errors of the scheme are evaluated numerically for different pulse shapes, and a loose bound on the errors of detecting a typical pulse is obtained. A gamma-density model is used to characterize the random gain processes of the optical receiver, and the effect of such random gains on the errors of threshold detection is analyzed.

Iyer, R. S.↗

NASA NTRS1978

Winter Simulation Conference, Miami Beach, Fla., December 4-6, 1978, Proceedings. Volumes 1 & 2

The papers report on the various aspects of simulation such as random variate generation, simulation optimization, ranking and selection of alternatives, model management, documentation, data bases, and instructional methods. Simulation studies in a wide variety of fields are described, including system design and scheduling, government and social systems, agriculture, computer systems, the military, transportation, corporate planning, ecosystems, health care, manufacturing and industrial systems, computer networks, education, energy, production planning and control, financial models, behavioral models, information systems, and inventory control.

Highland, H. J.↗

NASA NTRS1980

Modal methods in optimal control synthesis

Efficient algorithms for solving linear smoother-follower problems with quadratic criteria are presented. For time-invariant systems, the algorithm consists of one backward integration of a linear vector equation and one forward integration of another linear vector equation. Furthermore, the backward and forward Riccati matrices can be expressed in terms of the eigenvalues and eigenvectors of the Euler-Lagrange equations. Hence, the gains of the forward and backward Kalman-Bucy filters and of the optimal state-feedback regulator can be determined without integration of matrix Riccati equations. A computer program has been developed, based on this method of determining the gains, to synthesize the optimal time-invariant compensator in the presence of random disturbance inputs and random measurement errors. The program also computes the rms state and control variables of the optimal closed-loop system.

Bryson, A. E., Jr.↗

NASA NTRS1985

Determination of atmospheric density using a space-launched projectile

A method is proposed that provides advance information about unpredictable atmospheric density dispersions that must be accommodated during random operations of aeroassisted-orbital-transfer vehicles (AOTVs). The principal feature is that a test or 'scout' projectile precedes the AOTV through the same region of the atmosphere as that of the predicted transatmospheric flight trajectory. The atmospheric density structure is determined from the vehicle's aerodynamic deceleration characteristics by on-board or ground-based tracking equipment. The time lag between passage of the projectile and the AOTV can be adjusted to only that time necessary to implement required guidance, navigation, and control (GN&C) corrections. The various strategies available to control the projectile's flight characteristics are analyzed in detail. The results are correlated with aerothermodynamic heating and materials requirements to ensure the survival of the projectile and, consequently, the capability of the AOTV to navigate a variable upper atmosphere within specified limits.

Menees, G. P.↗

NASA NTRS1984

Automated mesoscale wind fields derived from GOES satellite imagery

A new multispectral image-processing system for extracting mesoscale wind fields automatically from sequences of GOES imagery is described. This system can produce equivalent or superior cloud-wind estimates compared to the time-consuming manual methods used on various interactive meteorological processing systems. Analysis of automated mesoscale cloud winds yield an estimated random error value of less than 1 m/s and produces both regional and mesoscale vector wind-field structure and divergence patterns that are consistent in time and highly correlated with subsequent severe thunderstorm development. As an example, the system is here applied to SMS II five-minute imagery from April 24, 1975 and the results are compared with manually obtained ones.

Wilson, G. S.↗

NASA NTRS1992

Responses Of A DRAM To Energetic Heavy Ions

Report presents results of experiments where multiple-bit errors were induced in 256-kbit commercial integrated-circuit dynamic random-access memory (DRAM) by variety of normally incident heavy ions. Idea demonstrates utility of DRAM and methods used to analyze experimental data, with view towards applying methods and data to other digital integrated circuits.

Zoutendyk, John A.↗

NASA NTRS2002

Protein Kinase Classification with 2866 Hidden Markov Models and One Support Vector Machine

The main application considered in this paper is predicting true kinases from randomly permuted kinases that share the same length and amino acid distributions as the true kinases. Numerous methods already exist for this classification task, such as HMMs, motif-matchers, and sequence comparison algorithms. We build on some of these efforts by creating a vector from the output of thousands of structurally based HMMs, created offline with Pfam-A seed alignments using SAM-T99, which then must be combined into an overall classification for the protein. Then we use a Support Vector Machine for classifying this large ensemble Pfam-Vector, with a polynomial and chisquared kernel. In particular, the chi-squared kernel SVM performs better than the HMMs and better than the BLAST pairwise comparisons, when predicting true from false kinases in some respects, but no one algorithm is best for all purposes or in all instances so we consider the particular strengths and weaknesses of each.

Weber, Ryan↗