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DOE OSTI2021

Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins

Here, we outline recent developments in artificial intelligence (AI) and machine learning (ML) techniques for integrative structural biology of intrinsically disordered proteins (IDP) ensembles. IDPs challenge the traditional protein structure-function paradigm by adapting their conformations in response to specific binding partners leading them to mediate diverse, and often complex cellular functions such as biological signaling, self-organization and compartmentalization. Obtaining mechanistic insights into their function can therefore be challenging for traditional structural determination techniques. Often, scientists have to rely on piecemeal evidence drawn from diverse experimental techniques to characterize their functional mechanisms. Multiscale simulations can help bridge critical knowledge gaps about IDP structure-function relationships - however, these techniques also face challenges in resolving emergent phenomena within IDP conformational ensembles. We posit that scalable statistical inference techniques can effectively integrate information gleaned from multiple experimental techniques as well as from simulations, thus providing access to atomistic details of these emergent phenomena.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Wind Energy Forecasting with the Weather Research and Forecasting Model

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Siemens Energy, Inc. (Siemens) to develop a wind resource forecasting tool. LLNL was to develop an independent high-resolution mesoscale modeling capability forecasting tool that could be implemented in conjunction with existing wind farm control and monitoring software to provide forecasting of wind resources using local observations of winds and temperature. Research with LLNL’s state-of-the-art large-eddy simulation meteorological prediction model, based on the community WRF model and innovative turbulence parameterizations, would improve that model’s applicability to large wind farms offshore and in complex terrain. The modeling capability would include uncertainty quantification. Finally, the application of the modeling tool and existing global climate change predictions would enable the delineation of the likely effects of climate change on wind resources. Siemens was to provide high time resolution hub-height wind speed and other meteorological data streams, including temperature profiles from wind farms, for LLNL to incorporate into the modeling system, to validate and tune this forecasting model for their locations of interest. These data streams would also be used for longer-term studies of correlations of wind resources to climate oscillations to indicate how long-term climate change trends may affect the available wind resource. Siemens would also provide information and observations of turbine wakes for incorporation into the modeling tool. By implementing state-of-the-art turbulence parameterizations into a simulation model and/or ensembles of simulation models, and by integrating real-time hub height wind speed and other meteorological datastreams from wind farms into that model or ensemble of models, LLNL would develop a forecasting tool that could be implemented by Siemens as an add-on to existing wind farm control and monitoring software to provide owners with useful resource forecasting. The desired outcome was that the accuracy level of the output would be sufficient to substantiate power output commitments. The final deliverable for this work would consist of a document outlining the algorithms and software tools that could be integrated into Siemens Wind Park Supervisor.

17 WIND ENERGY↗

NASA NTRS2011

The Ensemble Canon

Ensemble is an open architecture for the development, integration, and deployment of mission operations software. Fundamentally, it is an adaptation of the Eclipse Rich Client Platform (RCP), a widespread, stable, and supported framework for component-based application development. By capitalizing on the maturity and availability of the Eclipse RCP, Ensemble offers a low-risk, politically neutral path towards a tighter integration of operations tools. The Ensemble project is a highly successful, ongoing collaboration among NASA Centers. Since 2004, the Ensemble project has supported the development of mission operations software for NASA's Exploration Systems, Science, and Space Operations Directorates.

applications programs (computers),↗

DOE OSTI2021

Random matrix theory of the isospectral twirling

We present a systematic construction of probes into the dynamics of isospectral ensembles of Hamiltonians by the notion of Isospectral twirling, expanding the scopes and methods of ref. [1]. The relevant ensembles of Hamiltonians are those defined by salient spectral probability distributions. The Gaussian Unitary Ensembles (GUE) describes a class of quantum chaotic Hamiltonians, while spectra corresponding to the Poisson and Gaussian Diagonal Ensemble (GDE) describe non chaotic, integrable dynamics. We compute the Isospectral twirling of several classes of important quantities in the analysis of quantum many-body systems: Frame potentials, Loschmidt Echos, OTOCs, Entanglement, Tripartite mutual information, coherence, distance to equilibrium states, work in quantum batteries and extension to CP-maps. Moreover, we perform averages in these ensembles by random matrix theory and show how these quantities clearly separate chaotic quantum dynamics from non chaotic ones.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Characterization of suspended membrane waveguides towards a photonic atom trap integrated platform

We demonstrate an optical waveguide device, capable of supporting the high, in-vacuum, optical power necessary for trapping a single atom or a cold atom ensemble with evanescent fields. Our photonic integrated platform, with suspended membrane waveguides, successfully manages optical powers of 6 mW (500 μ m span) to nearly 30 mW (125 μ m span) over an un-tethered waveguide span. This platform is compatible with laser cooling and magneto-optical traps (MOTs) in the vicinity of the suspended waveguide, called the membrane MOT and the needle MOT, a key ingredient for efficient trap loading. We evaluate two novel designs that explore critical thermal management features that enable this large power handling. This work represents a significant step toward an integrated platform for coupling neutral atom quantum systems to photonic and electronic integrated circuits on silicon.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Inference of Rock Flow and Mechanical Properties from Injection-Induced Microseismic Events During Geologic CO 2 Storage

Monitoring microseismic activities during CO 2 injection into geologic formations is important for ensuring the safety of the storage operations. The resulting data provide insight into the response of the storage formation to CO 2 injection and can be used to infer the underlying rock flow and mechanical properties. In this paper, assimilation of microseismic data is performed for dynamic characterization of the storage formation by using a stochastic simulation model to forecast the microseismic response of a geologic formation during CO 2 injection. Two modeling approaches are adopted to predict the space-time distribution of the injection-induced microseismicity. The first model is based on pore pressure relaxation assumption, while the second model uses coupled flow and geomechanics simulation to establish the complex physical relation between the storage formation properties and the corresponding microseismic responses during CO 2 injection. The stochastic predictive models in each case are used in ensemble data assimilation frameworks to estimate rock properties from the observed microseismic data. Two data assimilation methods are considered: (i) a new ensemble-based stochastic point process filter (EnPPF) that can directly integrate discrete microseismic events, and (ii) a variant of ensemble smoother, known as the ensemble smoother with multiple data assimilation (ES-MDA), which requires continuous representation of microseismic events for assimilation. The two methods are successfully applied to a geologically realistic model of the Farnsworth Field in Texas, with complex geologic flow units and interacting fault systems.

42 ENGINEERING↗

DOE OSTI2024

Accelerated Depth Computation for Surface Boxplots with Deep Learning

Functional depth is a well-known technique used to derive descriptive statistics (e.g., median, quartiles, and outliers) for 1D data. Surface boxplots extend this concept to ensembles of images, helping scientists and users identify representative and outlier images. However, the computational time for surface boxplots increases cubically with the number of ensemble members, making it impractical for integration into visualization tools. In this paper, we propose a deep-learning solution for efficient depth prediction and computation of surface boxplots for time-varying ensemble data. Our deep learning framework accurately predicts member depths in a surface boxplot, achieving average speedups of 6X on a CPU and 15X on a GPU for the 2D Red Sea dataset with 50 ensemble members compared to the traditional depth computation algorithm. Our approach achieves at least a 99% level of rank preservation, with order flipping occurring only at pairs with extremely similar depth values that pose no statistical differences. This local flipping does not significantly impact the overall depth order of the ensemble members.

Han, Mengjiao↗

DOE OSTI2025

Non-stationary precipitation design standards for stormwater infrastructure modernization at USAF installations

The resilience of defense infrastructure systems to a changing climate is critical for national security. Climate induced recurrent flooding is already impacting over 20 U.S. Air Force installations, underscoring the urgency of revisiting precipitation standards and stormwater infrastructure design. Despite growing scientific knowledge and an expanding set of tools for updating outdated precipitation standards based on the assumption of climate stationarity, the adoption of climate informed analyses remain limited in practice. This study utilizes an existing framework to update Intensity (or Depth)-Duration-Frequency (DDF) curves using an ensemble of future climate projections. Change factors in precipitation estimates are derived and applied to six USAF installations across the U.S. The analysis is further extended to evaluate the implications of climate-informed DDFs on stormwater infrastructure performance and flood analysis at Tyndall AFB. Results indicate that the current design precipitation estimates are likely to become obsolete in all six USAF bases by the end of the century. The wide range of change factors across 32 GCM ensembles highlights the need to integrate uncertainty and evolving scientific data into infrastructure planning. The study also finds that the impacts of a changing climate vary spatially and temporally, emphasizing the value of localized analysis for infrastructure decision-making. The work advances ongoing DoD and societal efforts to implement adaptation strategies aimed at enhancing infrastructure resilience.

Intensity-duration-frequency curves↗

DOE OSTI2025

Improving Trustworthiness of Data-Driven Power Grid Contingency Analysis With Bayesian Residual Graph Neural Networks

The evolving energy landscape requires novel tools to efficiently perform contingency analysis and reliability assessment of power grids, potentially in real-time. The high computational cost of traditional power flow solvers limits their applicability in practice. Machine learning (ML) surrogates such as deep neural networks (NNs) accelerate power flow solvers computations, enabling high-order contingency analysis and real-time decision-making by learning highly nonlinear functions and integrating grid topology via graph architectures. However, (graph) NNs lack predictive power away from training data and do not provide predictive confidence estimates. Here, we present a Bayesian residual graph NN that integrates knowledge from low-fidelity data via residual training and embeds granular quantification of uncertainties, improving trustworthiness critical for high-consequence decision-making. Applying Bayesian concepts to NNs is challenging due to the high-dimensionality of both the parameter space, complicating derivation of a meaningful prior, and the output space in large grid systems, requiring enhanced techniques to assess the predicted high-dimensional uncertainties. Our contributions include: (1) Deriving a prior for fully connected and graph NNs that leverages low-fidelity data to guide mean predictions and appropriately control prior predictive uncertainty. (2) Integrating this prior within an ensembling with anchoring scheme for efficient approximate posterior inference. (3) Deriving enhanced metrics to assess accuracy of both the mean and uncertainty predictions in high dimensions, appropriately accounting for correlations propagated through graph layers. The resulting Bayesian residual graph NN is tested on a contingency analysis task for 14-bus and 118-bus grids.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1978

Zodiacal light as an indicator of interplanetary dust

The most striking feature of the night sky in the tropics is the zodiacal light, which appears as a cone in the west after sunset and in the east before sunrise. It is caused by sunlight scattered or absorbed by particles in the interplanetary medium. The zodiacal light is the only source of information about the integrated properties of the whole ensemble of interplanetary dust. The brightness and polarization in different directions and at different colors can provide information on the optical properties and spatial distribution of the scattering particles. The zodiacal light arises from two independent physical processes related to the scattering of solar continuum radiation by interplanetary dust and to thermal emission which arises from solar radiation that is absorbed by interplanetary dust and reemitted mainly at infrared wavelengths. Attention is given to observational parameters of zodiacal light, the methods of observation, errors and absolute calibration, and the observed characteristics of zodiacal light.

Weinberg, J. L.↗

NASA NTRS1983

Objective analysis and assimilation of observational data from FGGE

An objective analysis scheme is presented for the assimilation of meteorological data in which wind, geopotential height, and relative humidity are analyzed on mandatory pressure levels, and surface pressure and temperature are reduced to sea level for analysis. The present analysis/forecast system demonstrates a reasonable degree of forecast skill over the Northern Hemisphere for an ensemble of five-day integrations during the First Special Observing Period of the First GARP Global Experiment (FGGE) The vertical motion field shows outstanding agreement with the large scale synoptic pattern for the sample analysis presented, and the mean meridional circulation portrayed in the FGGE analysis is in close agreement with observational estimates.

Baker, W. E.↗

NASA NTRS1985

A monthly forecast experiment: Preliminary report

An experiment on monthly forecasts with eight winter cases is being carried out, using a 1980 general circulation model (GCM), which incorporates a set of dubgrid-scale physics characterized by the Mellon-Yamada turbulence closure (hierarchy level 2.5), the Monin-Obukhov parameterization for the layer next to the ground surface, Manabe's cumulus parameterization, and the soil heat conduction. The sample cases adopted are for the month of January in the years from 1977 to 1983, which include the extraordinarily severe winter of 1977 and the most pronounced E1 Nino year of 1983. Each case is predicted by prescribing the climatologically normal sea surface temperature as the lower boundary conditions and by using an ensemble means of three individual integrations. These integrations start with three different initial conditions based on the Level data generated separately at the Geophysical Fluid Dynamics Laboratory, the National Meteorological Center, and the European Centre for Medium Range Weather Forecasts.

Miyakoda, K.↗

NASA NTRS1995

Impact of the ongoing Amazonian deforestation on local precipitation: A GCM simulation study

Numerical simulation experiments were conducted to delineate the influence of in situ deforestation data on episodic rainfall by comparing two ensembles of five 5-day integrations performed with a recent version of the Goddard Laboratory for Atmospheres General Circulation Model (GCM) that has a simple biosphere model (SiB). The first set, called control cases, used the standard SiB vegetation cover (comprising 12 biomes) and assumed a fully forested Amazonia, while the second set, called deforestation cases, distinguished the partially deforested regions of Amazonia as savanna. Except for this difference, all other initial and prescribed boundary conditions were kept identical in both sets of integrations. The differential analyses of these five cases show the following local effects of deforestation. (1) A discernible decrease in evapotranspiration of about 0.80 mm/d (roughly 18%) that is quite robust in the averages for 1-, 2-, and 5-day forecasts. (2) A decrease in precipitation of about 1.18 mm/d (roughly 8%) that begins to emerge even in 1-2 day averages and exhibits complex evolution that extends downstream with the winds. (3) A significant decrease in the surface drag force (as a consequence of reduced surface roughness of deforested regions) that, in turn, affects the dynamical structure of moisture convergence and circulation. The surface winds increase significantly during the first day, and thereafter the increase is well maintained even in the 2- and 5-day averages.

Walker, G. K.↗

NASA NTRS2003

Sensitivity of Precipitation Processes to Microphysics and Resolution in a Cloud-Resolving Model

The Goddard Cumulus Ensemble (GCE) model is used to examine the impact of various microphysical schemes, and vertical and horizontal resolution on the development, intensity and rainfall associated with mesoscale convective systems, idealized hurricanes and an ensemble of clouds. The model variables include horizontal and vertical velocities, potential temperature, perturbation pressure, turbulent kinetic energy, and mixing ratios of all water phases (vapor, liquid, and ice). The major characteristics of the GCE model are the explicit representation of warm rain and ice microphysical processes, and their complex interactions with solar and infrared radiative transfer processes, and with surface processes. For idealized hurricane, an axisymmetric version of the GCE model was developed and used successfully to simulate the tropical cyclogenesis process using both a Rankin vortex and saturated air within a specified radius as initial conditions. For mesoscale convective systems, the 3-D version of the GCE model was used to simulate squall lines that developed in the western Pacific, South China Sea, eastern Atlantic, South America and central U.S. For the cloud ensemble, the GCE model was integrated for several days in order to have good sampling of cloud statistics. In this paper, the sensitivities of hurricane intensity to various microphysical processes and model grid resolution will be examined. This will be mainly achieved by performing sensitivity tests using various horizontal (from 1- to 5-kilometers) and vertical resolutions (from 20- to 200-meters in the lower troposphere to 200- to 500-m in the middle and upper troposphere). Sensitivity tests using various microphysical schemes (warm rain only, and three ice with either graupel or hail) will also be performed. The PBL and diurnal variation of precipitation processes will also be evaluated. The budgets will be calculated for different regions (i.e., convective and stratiform regions).

Tao, Wei-Kao↗

NASA NTRS2003

Sensitivity of Precipitation Processes to Microphysics and Resolution in a Cloud-resolving Model

Tao, Wei-Kuo↗

NASA NTRS2003

Sensitivity of Precipitation Processes to Microphysics and Resolution in a Cloud-Resolving Model

The Goddard Cumulus Ensemble (GCE) model is used to examine the impact of various microphysical schemes, and vertical and horizontal resolution on the development, intensity and rainfall associated with mesoscale convective systems, idealized hurricanes and an ensemble of clouds. The model variables include horizontal and vertical velocities, potential temperature, perturbation pressure, turbulent kinetic energy, and mixing ratios of all water phases (vapor, liquid, and ice). The major characteristics of the GCE model are the explicit representation of warm rain and ice microphysical processes, and their complex interactions with solar and infrared radiative transfer processes, and with surface processes. For idealized hurricane, an axisymmetric version of the GCE model was developed and used successfully to simulate the tropical cyclogenesis process using both a Rankin vortex and saturated air within a specified radius as initial conditions. For mesoscale convective systems, the 3-D version of the GCE model was used to simulate squall lines that developed in the western Pacific, eastern Atlantic and central US. For the cloud ensemble, the GCE model was integrated for several days in order to have good sampling of cloud statistics. In this paper, the sensitivities of hurricane intensity to various microphysical processes and model grid resolution will be examined.

Tao, Wei-Kuo↗

NASA NTRS2003

Sensitivity of Precipitation Processes to Microphysics and Resolution in a Cloud Resolving Model

The Goddard Cumulus Ensemble (GCE) model examines the impact of various microphysical schemes, and vertical and horizontal resolution in the development, intensity and rainfall associated with mesoscale convective systems, idealized hurricanes and an ensemble of clouds. The model variables include horizontal and vertical velocities, potential temperature, perturbation pressure, turbulent kinetic energy, and mixing rations of all water phases (vapor, liquid and ice). The major characteristics of the GCE model are the explicit representation of warm rain and ice microphysical processes, and their complex interactions with solar and infrared radiative transfer processes and with surface processes. For idealized hurricanes, an axisymmetric version of the GCE model was developed and used to simulate the tropical cyclogenesis process using both a Rankin vortex and saturated air within a specified radius as initial conditions. For mesoscale convective systems, the 3-D version of the GCE model was use to simulate squall lines that developed in the western Pacific, South China Sea, eastern Atlantic, South America and central U.S. FOr the cloud ensemble, the GCE model was integrated for several days in order to have a good sampling of cloud statistics. In this paper, the sensitivities of hurricane intensity to various microphysical processes and model grid resolutio will be examined. This will be mainly achieved by performing sensitivity tests using various horizontal (from 1-to 5-km) and vertical resolutions (from 20- to 200-m in the lower troposphere to 200- to 500m in the middle and upper troposphere). Sensitivity test using various microphysical schemes (warm rain only, and three ice with either graupel or hail) will also be performed. The thermodynamic and water budget associated with various types of precipitation systems will also be evaluated. The budgets will be calculated for different regions (i.e., convective and stratiform regions).

Tao, Wei-Kuo↗

NASA NTRS2003

Sensitivity of Precipitation Processes of Microphysics and Resolution in a Cloud-Resolving Model

The Goddard Cumulus Ensemble (GCE) model is used to examine the impact of various microphysical schemes, and vertical and horizontal resolution ion the development, intensity and rainfall associated with mesoscale convective systems, idealized hurricanes and an ensemble f clouds. The model variables include horizontal and vertical velocities, potential temperatures, perturbation pressure, turbulent kinetic energy, and mixing ratios of all water phases (vapor, liquid, and ice). The major characteristics of the GCE model are the explicit representation of warm rain and ice microphysical processes, and their complex interactions with solar and infrared radiative transfer processes, and with surface processes. For idealized hurricane, an axisymmetric version of the GCE model was developed and used successfully to simulate the tropical cyclogenesis process using both a Rankin vortex and saturated air within a specified radius as initial conditions. For mesoscale convective systems, the 3-D version of the GCE model was used to simulated squall lines that developed in the western Pacific, eastern Atlantic and central US. For the cloud ensemble, the GCE model was integrated for several days in order to have good sampling of cloud statistics. In this paper, the sensitivities of hurricane intensity to various microphysical processes and model grid resolution will be examined. This will be mainly achieved by performing sensitivity tests using various horizontal (from 1- to 5-km) and vertical resolutions (from 20- to 200-m in the lower troposphere to 200- to 500-m in the middle and upper troposphere). Sensitivity tests using various microphysical schemes (warm rain only, and three ice with either graupel or hail) will also be performed. The thermodynamic and water budget associated with various types of precipitation systems will also be evaluated. The budgets will be calculated for different regions (i.e., convective and stratiform regions).

Tao, Wei-Kuo↗