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DOE OSTI2017

Automatized convergence of optoelectronic simulations using active machine learning

A fundamental problem of optoelectronic simulations is to achieve convergence. We use statistical analysis and machine learning to effectively guide the selection of the next device to be examined based upon the expected convergence of the simulation. This active learning strategy rapidly constructs a model that predicts Poisson-Schrödinger simulations of devices and that simultaneously produces fully converged simulations.

Rouet-Leduc, Bertrand (ORCID:0000000227917949)↗

DOE OSTI2019

Exact and efficient hybrid Monte Carlo algorithm for accelerated Bayesian inference of gene expression models from snapshots of single-cell transcripts

Single cells exhibit a significant amount of variability in transcript levels, which arises from slow, stochastic transitions between gene expression states. Elucidating the nature of these states and understanding how transition rates are affected by different regulatory mechanisms require state-of-the-art methods to infer underlying models of gene expression from single cell data. A Bayesian approach to statistical inference is the most suitable method for model selection and uncertainty quantification of kinetic parameters using small data sets. However, this approach is impractical because current algorithms are too slow to handle typical models of gene expression. To solve this problem, we first show that time-dependent mRNA distributions of discrete-state models of gene expression are dynamic Poisson mixtures, whose mixing kernels are characterized by a piecewise deterministic Markov process. Here, we combined this analytical result with a kinetic Monte Carlo algorithm to create a hybrid numerical method that accelerates the calculation of time-dependent mRNA distributions by 1000-fold compared to current methods. We then integrated the hybrid algorithm into an existing Monte Carlo sampler to estimate the Bayesian posterior distribution of many different, competing models in a reasonable amount of time. We demonstrate that kinetic parameters can be reasonably constrained for modestly sampled data sets if the model is known a priori. If there are many competing models, Bayesian evidence can rigorously quantify the likelihood of a model relative to other models from the data. We demonstrate that Bayesian evidence selects the true model and outperforms approximate metrics typically used for model selection.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins

Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.

Orientational energy landscapes, Rotational dynami↗

DOE OSTI2023

Measurement-based quantum simulation of Abelian lattice gauge theories

Numerical simulation of lattice gauge theories is an indispensable tool in high energy physics, and their quantum simulation is expected to become a major application of quantum computers in the future. In this work, for an Abelian lattice gauge theory in d d spacetime dimensions, we define an entangled resource state (generalized cluster state) that reflects the spacetime structure of the gauge theory. We show that sequential single-qubit measurements with the bases adapted according to the former measurement outcomes induce a deterministic Hamiltonian quantum simulation of the gauge theory on the boundary. Our construction includes the (2+1) ( 2 + 1 ) -dimensional Abelian lattice gauge theory simulated on three-dimensional cluster state as an example, and generalizes to the simulation of Wegner’s lattice models M_{(d,n)} M ( d , n ) that involve higher-form Abelian gauge fields. We demonstrate that the generalized cluster state has a symmetry-protected topological order with respect to generalized global symmetries that are related to the symmetries of the simulated gauge theories on the boundary.Our procedure can be generalized to the simulation of Kitaev’s Majorana chain on a fermionic resource state. We also study the imaginary-time quantum simulation with two-qubit measurements and post-selections, and a classical-quantum correspondence, where the statistical partition function of the model M_{(d,n)} M ( d , n ) is written as the overlap between the product of two-qubit measurement bases and the wave function of the generalized cluster state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Progress on a High Sensitivity, High Purity, One-Electron-One-Proton Search for the MiniBooNE Low Energy Excess in the MicroBooNE Detector

MicroBooNE is a large liquid argon time projection chamber (LArTPC) located at Fermilab. One of the experiments primary aims is to investigate the CCQE-like excess of ν ϵ events observed by MiniBooNE at low energy. A novel approach to analyzing LArTPC data using an amalgam of Deep Learning and traditional algorithms has been developed and is capable of end to end reconstruction and selection. We report here an overview and progress to event selection which yields greater than 99.999% rejection of backgrounds. Statistical, flux, and some cross section systematics have also been evaluated. Detector systematics and additional cross section systematics are still under study.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1973

The distribution of the mass-to-luminosity ratio of spiral and irregular galaxies.

The ratio of total mass to photographic luminosity M/L of spiral and irregular galaxies contained in the compilation of Roberts (1972) is analysed statistically. Although this homogeneous and large sample suffers from selection effects with respect to luminosity and type, it nevertheless forms a representative distribution of M/L, because it is shown that M/L is independent of luminosity, mass, distance, hydrogen content, color, type and inclination. The properties of the distribution of M/L are investigated in detail, and an analytic fit is given. One striking result of this analytic fit is that the distribution of log (M/L) is to a good approximation Gaussian.

Chiao, R. Y.↗

NASA NTRS1973

A guidance and navigation system for continuous low thrust vehicles

A midcourse guidance and navigation system for continuous low thrust vehicles is described. A set of orbit elements, known as the equinoctial elements, are selected as the state variables. The uncertainties are modelled statistically by random vector and stochastic processes. The motion of the vehicle and the measurements are described by nonlinear stochastic differential and difference equations respectively. A minimum time nominal trajectory is defined and the equation of motion and the measurement equation are linearized about this nominal trajectory. An exponential cost criterion is constructed and a linear feedback guidance law is derived to control the thrusting direction of the engine. Using this guidance law, the vehicle will fly in a trajectory neighboring the nominal trajectory. The extended Kalman filter is used for state estimation. Finally a short mission using this system is simulated. The results indicate that this system is very efficient for short missions.

Tse, C. J. C.↗

NASA NTRS1974

An empirical analysis of the distribution of the duration of overshoots in a stationary gaussian stochastic process

This analysis utilizes computer simulation and statistical estimation. Realizations of stationary gaussian stochastic processes with selected autocorrelation functions are computer simulated. Analysis of the simulated data revealed that the mean and the variance of a process were functionally dependent upon the autocorrelation parameter and crossing level. Using predicted values for the mean and standard deviation, by the method of moments, the distribution parameters was estimated. Thus, given the autocorrelation parameter, crossing level, mean, and standard deviation of a process, the probability of exceeding the crossing level for a particular length of time was calculated.

Parrish, R. S.↗

NASA NTRS1974

Pattern recognition principles

The present work gives an account of basic principles and available techniques for the analysis and design of pattern processing and recognition systems. Areas covered include decision functions, pattern classification by distance functions, pattern classification by likelihood functions, the perceptron and the potential function approaches to trainable pattern classifiers, statistical approach to trainable classifiers, pattern preprocessing and feature selection, and syntactic pattern recognition.

Tou, J. T.↗

NASA NTRS1982

Criteria for the use of regression analysis for remote sensing of sediment and pollutants

An examination of limitations, requirements, and precision of the linear multiple-regression technique for quantification of marine environmental parameters is conducted. Both environmental and optical physics conditions have been defined for which an exact solution to the signal response equations is of the same form as the multiple regression equation. Various statistical parameters are examined to define a criteria for selection of an unbiased fit when upwelled radiance values contain error and are correlated with each other. Field experimental data are examined to define data smoothing requirements in order to satisfy the criteria of Daniel and Wood (1971). Recommendations are made concerning improved selection of ground-truth locations to maximize variance and to minimize physical errors associated with the remote sensing experiment.

Whitlock, C. H.↗

NASA NTRS1984

Applications of model structure determination to flight test data

Several statistical and information criteria need to be considered when selecting an adequate model. Incorrect stability and control derivates result from inadequate aerodynamic model structure. Stepwise regression is used to determine the structure for an adequate model. Flight data which covers a nonlinear aerodynamic model range may be analyzed as a single data set or partitioned into several distinct sets. Stepwise regression for model structure detemination and parameter estimation was successfully applied to three aircraft types (single engine general aviation, unaugmented modern jet fighter, jet transport).

Batterson, J. G.↗

NASA NTRS1989

Application of large eddy interaction model to a mixing layer

The large eddy interaction model (LEIM) is a statistical model of turbulence based on the interaction of selected eddies with the mean flow and all of the eddies in a turbulent shear flow. It can be utilized as the starting point for obtaining physical structures in the flow. The possible application of the LEIM to a mixing layer formed between two parallel, incompressible flows with a small temperature difference is developed by invoking a detailed similarity between the spectra of velocity and temperature.

Murthy, S. N. B.↗

NASA NTRS1991

Rule groupings in expert systems using nearest neighbour decision rules, and convex hulls

Expert System shells are lacking in many areas of software engineering. Large rule based systems are not semantically comprehensible, difficult to debug, and impossible to modify or validate. Partitioning a set of rules found in CLIPS (C Language Integrated Production System) into groups of rules which reflect the underlying semantic subdomains of the problem, will address adequately the concerns stated above. Techniques are introduced to structure a CLIPS rule base into groups of rules that inherently have common semantic information. The concepts involved are imported from the field of A.I., Pattern Recognition, and Statistical Inference. Techniques focus on the areas of feature selection, classification, and a criteria of how 'good' the classification technique is, based on Bayesian Decision Theory. A variety of distance metrics are discussed for measuring the 'closeness' of CLIPS rules and various Nearest Neighbor classification algorithms are described based on the above metric.

Anastasiadis, Stergios↗

NASA NTRS1992

MIRACAL: A mission radiation calculation program for analysis of lunar and interplanetary missions

A computational procedure and data base are developed for manned space exploration missions for which estimates are made for the energetic particle fluences encountered and the resulting dose equivalent incurred. The data base includes the following options: statistical or continuum model for ordinary solar proton events, selection of up to six large proton flare spectra, and galactic cosmic ray fluxes for elemental nuclei of charge numbers 1 through 92. The program requires an input trajectory definition information and specifications of optional parameters, which include desired spectral data and nominal shield thickness. The procedure may be implemented as an independent program or as a subroutine in trajectory codes. This code should be most useful in mission optimization and selection studies for which radiation exposure is of special importance.

Nealy, John E.↗

NASA NTRS1994

A proposal for the intercomparison of the dynamical cores of atmospheric general circulation models

A benchmark calculation is proposed for evaluating the dynamical cores of atmospheric general circulation models (GCMs) independently of the physical parameterizations. The test focuses on the long-term statistical properties of a fully developed general circulation; thus, it is particularly appropriate for intercomparing the dynamics used in climate models. To illustrate the use of this benchmark, two very different atmospheric dynamical cores--one spectral, one finite difference--are compared. It is found that the long-term statistics produced by the two models are very similar. Selected results from these calculations are presented to initiate the intercomparison.

Held, Isaac M.↗

NASA NTRS2003

Developing Passenger Demand Models for International Aviation from/to Egypt: A Case Study of Cairo Airport and Egyptair

This research is concerned with developing passenger demand models for international aviation from/to Egypt. In this context, aviation sector in Egypt is represented by the biggest and main airport namely Cairo airport as well as by the main Egyptian international air carrier namely Egyptair. The developed models utilize two variables to represent aviation demand, namely total number of international flights originating from and attracted to Cairo airport as well as total number of passengers using Egyptair international flights originating from and attracted to Cairo airport. Such demand variables were related, using different functional forms, to several explanatory variables including population, GDP and number of foreign tourists. Finally, two models were selected based on their logical acceptability, best fit and statistical significance. To demonstrate usefulness of developed models, these were used to forecast future demand patterns.

Abbas, Khaled A.↗

NASA NTRS2010

Ten Years of Cloud Optical and Microphysical Retrievals from MODIS

The MODIS cloud optical properties algorithm (MOD06/MYD06 for Terra and Aqua MODIS, respectively) has undergone extensive improvements and enhancements since the launch of Terra. These changes have included: improvements in the cloud thermodynamic phase algorithm; substantial changes in the ice cloud light scattering look up tables (LUTs); a clear-sky restoral algorithm for flagging heavy aerosol and sunglint; greatly improved spectral surface albedo maps, including the spectral albedo of snow by ecosystem; inclusion of pixel-level uncertainty estimates for cloud optical thickness, effective radius, and water path derived for three error sources that includes the sensitivity of the retrievals to solar and viewing geometries. To improve overall retrieval quality, we have also implemented cloud edge removal and partly cloudy detection (using MOD35 cloud mask 250m tests), added a supplementary cloud optical thickness and effective radius algorithm over snow and sea ice surfaces and over the ocean, which enables comparison with the "standard" 2.1 11m effective radius retrieval, and added a multi-layer cloud detection algorithm. We will discuss the status of the MOD06 algorithm and show examples of pixellevel (Level-2) cloud retrievals for selected data granules, as well as gridded (Level-3) statistics, notably monthly means and histograms (lD and 2D, with the latter giving correlations between cloud optical thickness and effective radius, and other cloud product pairs).

Platnick, Steven↗

NASA NTRS2010

Mid-IR Properties of an Unbiased AGN Sample of the Local Universe: Emission-Line Diagnostics - 1

\Ve compare mid-IR emission-lines properties, from high-resolution Spitzer IRS spectra of a statistically-complete hard X-ray (14-195 keV) selected sample of nearby (z < 0.05) AGN detected by the Burst Alert Telescope (BAT) aboard Swift. The luminosity distribution for the mid-infrared emission-lines, [O IV] 25.89 microns, [Ne II] 12.81 microns, [Ne III] 15.56 microns and [Ne V] 14.32 microns, and hard X-ray continuum show no differences between Seyfert 1 and Seyfert 2 populations, although six newly discovered BAT AGNs are shown to be under-luminous in [O IV], most likely the result of dust extinction in the host galaxy. The overall tightness of the mid-infrared correlations and BAT luminosities suggests that the emission lines primarily arise in gas ionized by the AGN. We also compared the mid-IR emission-lines in the BAT AGNs with those from published studies of star-forming galaxies and LINERs. We found that the BAT AGN fall into a distinctive region when comparing the [Ne III]/[Ne II] and the [O IV]/[Ne III] quantities. From this we found that sources that have been previously classified in the mid-infrared/optical as AGN have smaller emission line ratios than those found for the BAT AGNs, suggesting that, in our X-ray selected sample, the AGN represents the main contribution to the observed line emission. Overall, we present a different set of emission line diagnostics to distinguish between AGN and star forming galaxies that can be used as a tool to find new AGN.

Weaver, K. A.↗