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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SU-E-J-241: Wavelet-Based Temporal Feature Extraction From DCE-MRI to Identify Sub-Volumes of Low Blood Volume in Head-And-Neck Cancer

Purpose: A previous study showed that large sub-volumes of tumor with low blood volume (BV) (poorly perfused) in head-and-neck (HN) cancers are significantly associated with local-regional failure (LRF) after chemoradiation therapy, and could be targeted with intensified radiation doses. This study aimed to develop an automated and scalable model to extract voxel-wise contrast-enhanced temporal features of dynamic contrastenhanced (DCE) MRI in HN cancers for predicting LRF. Methods: Our model development consists of training and testing stages. The training stage includes preprocessing of individual-voxel DCE curves from tumors for intensity normalization and temporal alignment, temporal feature extraction from the curves, feature selection, and training classifiers. For feature extraction, multiresolution Haar discrete wavelet transformation is applied to each DCE curve to capture temporal contrast-enhanced features. The wavelet coefficients as feature vectors are selected. Support vector machine classifiers are trained to classify tumor voxels having either low or high BV, for which a BV threshold of 7.6% is previously established and used as ground truth. The model is tested by a new dataset. The voxel-wise DCE curves for training and testing were from 14 and 8 patients, respectively. A posterior probability map of the low BV class was created to examine the tumor sub-volume classification. Voxel-wise classification accuracy was computed to evaluate performance of the model. Results: Average classification accuracies were 87.2% for training (10-fold crossvalidation) and 82.5% for testing. The lowest and highest accuracies (patient-wise) were 68.7% and 96.4%, respectively. Posterior probability maps of the low BV class showed the sub-volumes extracted by our model similar to ones defined by the BV maps with most misclassifications occurred near the sub-volume boundaries. Conclusion: This model could be valuable to support adaptive clinical trials with further validation. The framework could be extendable and scalable to extract temporal contrastenhanced features of DCE-MRI in other tumors. We would like to acknowledge NIH for funding support: UO1 CA183848.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2003

Retrieval of Precipitation Profiles from Multiresolution, Multifrequency, Active and Passive Microwave Observations

In this study, a technique for estimating vertical profiles of precipitation from multifrequency, multiresolution active and passive microwave observations is investigated. The technique is applicable to the Tropical Rainfall Measuring Mission (TRMM) observations and it is based on models that simulate high-resolution brightness temperatures as functions of observed reflectivity profiles and a parameter related to the rain drop-size-distribution. The modeled high-resolution brightness temperatures are used to determine normalized brightness temperature polarizations at the microwave radiometer resolution. An optimal estimation procedure is employed to minimize the differences between the simulated and observed normalized polarizations by adjusting the drop-size-distribution parameter. The impact of other unknowns that are not independent variables in the optimal estimation but affect the retrievals is minimized through statistical parameterizations derived from cloud model simulations. The retrieval technique is investigated using TRMM observations collected during the Kwajalein Experiment (KWAJEX). These observations cover an area extending from 5 deg to deg N latitude and 166 deg to 172 deg E longitude from July to September 1999, and are coincident with various ground-based observations, facilitating a detailed analysis of the retrieved precipitation. Using the method developed in this study, precipitation estimates consistent with both the passive and active TRMM observations are obtained. Various parameters characterizing these estimates, i.e. the rain rate, the precipitation water content, the drop-size-distribution intercept, and the mass weighted mean drop diameter, are in good qualitative agreement with independent experimental and theoretical estimates. Combined rain estimates are in general higher than the official TRMM Precipitation Radar (PR) only estimates for the area and the period considered in the study. Ground-based precipitation estimates, derived from an analysis of rain gauge and ground radar data, are in better agreement with the combined estimates than with the TRMM PR-only estimates, which suggests that information useful for improving the radar-only estimates is contained in the brightness temperature data.

Grecu, Mircea↗
NASA NTRS2007

Algorithm Plans Collision-Free Path for Robotic Manipulator

An algorithm has been developed to enable a computer aboard a robot to autonomously plan the path of the manipulator arm of the robot to avoid collisions between the arm and any obstacle, which could be another part of the robot or an external object in the vicinity of the robot. In simplified terms, the algorithm generates trial path segments and tests each segment for potential collisions in an iterative process that ends when a sequence of collision-free segments reaches from the starting point to the destination. The main advantage of this algorithm, relative to prior such algorithms, is computational efficiency: the algorithm is designed to make minimal demands upon the limited computational resources available aboard a robot. This path-planning algorithm utilizes a modified version of the collision-detection method described in "Improved Collision-Detection Method for Robotic Manipulator" (NPO-30356), NASA Tech Briefs, Vol. 27, No. 3 (June 2003), page 72. The method involves utilization of mathematical models of the robot constructed prior to operation and similar models of external objects constructed automatically from sensory data acquired during operation. This method incorporates a previously developed method, known in the art as the method of oriented bounding boxes (OBBs), in which an object is represented approximately, for computational purposes, by a box that encloses its outer boundary. Because many parts of a robotic manipulator are cylindrical, the OBB method has been extended in this method to enable the approximate representation of cylindrical parts by use of octagonal or other multiple-OBB assemblies denoted oriented bounding prisms (OBPs). A multiresolution OBB/OBP representation of the robot and its manipulator arm and a multiresolution OBB representation of external objects (including terrain) are constructed and used in a process in which collisions at successively finer resolutions are detected through computational detection of overlaps between the corresponding OBB and OBP models. For computational efficiency, the process is started at the coarsest resolution and stopped as soon as possible, preferably before reaching the finest resolution. At the coarsest resolution, there is a single OBB enclosing all relevant external objects and a single OBB enclosing the entire robot. At the next finer level of resolution, the coarsest-resolution OBB is divided into two OBBs, and so forth. If no collision is detected at the coarsest resolution, then there is no need for further computation to detect collisions. If a collision is detected at the coarsest resolution, then tests for collisions are performed at the next finer level of resolution. This process is continued to successively finer resolutions until either no more collisions are detected or the finest resolution is reached.

Backes, Paul↗
NASA NTRS2000

BOREAS AFM-12 1-km AVHRR Seasonal Land Cover Classification

The Boreal Ecosystem-Atmosphere Study (BOREAS) Airborne Fluxes and Meteorology (AFM)-12 team's efforts focused on regional scale Surface Vegetation and Atmosphere (SVAT) modeling to improve parameterization of the heterogeneous BOREAS landscape for use in larger scale Global Circulation Models (GCMs). This regional land cover data set was developed as part of a multitemporal one-kilometer Advanced Very High Resolution Radiometer (AVHRR) land cover analysis approach that was used as the basis for regional land cover mapping, fire disturbance-regeneration, and multiresolution land cover scaling studies in the boreal forest ecosystem of central Canada. This land cover classification was derived by using regional field observations from ground and low-level aircraft transits to analyze spectral-temporal clusters that were derived from an unsupervised cluster analysis of monthly Normalized Difference Vegetation Index (NDVI) image composites (April-September 1992). This regional data set was developed for use by BOREAS investigators, especially those involved in simulation modeling, remote sensing algorithm development, and aircraft flux studies. Based on regional field data verification, this multitemporal one-kilometer AVHRR land cover mapping approach was effective in characterizing the biome-level land cover structure, embedded spatially heterogeneous landscape patterns, and other types of key land cover information of interest to BOREAS modelers.The land cover mosaics in this classification include: (1) wet conifer mosaic (low, medium, and high tree stand density), (2) mixed coniferous-deciduous forest (80% coniferous, codominant, and 80% deciduous), (3) recent visible bum, vegetation regeneration, or rock outcrops-bare ground-sparsely vegetated slow regeneration bum (four classes), (4) open water and grassland marshes, and (5) general agricultural land use/ grasslands (three classes). This land cover mapping approach did not detect small subpixel-scale landscape features such as fens, bogs, and small water bodies. Field observations and comparisons with Landsat Thematic Mapper (TM) suggest a minimum effective resolution of these land cover classes in the range of three to four kilometers, in part, because of the daily to monthly compositing process. In general, potential accuracy limitations are mitigated by the use of conservative parameterization rules such as aggregation of predominant land cover classes within minimum horizontal grid cell sizes of ten kilometers. The AFM-12 one-kilometer AVHRR seasonal land cover classification data are available from the Earth Observing System Data and Information System (EOSDIS) Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC). The data files are available on a CD-ROM (see document number 20010000884).

Steyaert, Lou↗
DOE OSTI2025

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗
DOE OSTI2022

Parametric model-order reduction for radiation transport using multi-resolution proper orthogonal decomposition

For parametric high-fidelity simulations, it is often desirable to utilize a reduced-order model (ROM) to emulate, at a reduced computational cost, parametric solutions of the governing partial differential equations (PDEs) for unseen parameter values. One commonly employed option is to utilize a data-driven, projection-based ROM supplemented with subspace identification via proper orthogonal decomposition (POD). POD discovers the ROM subspace by computing the singular value decomposition (SVD) of a set of training data from the full-order model (FOM). In streaming-dominated radiation transport simulations with localized sources, solutions often greatly vary over the spatial domain by many orders of magnitude. In such cases, machine-precision arithmetic can be insufficient to obtain an accurate SVD, resulting in a poorly performing ROM. We present a method called multiresolution POD (mrPOD) that mitigates these inaccuracies. The mrPOD method works by decomposing the spatial domain into regions and performing proper orthogonal decomposition on the training dataset separately in each region. In conclusion, mrPOD is tested on single energy group and multigroup atmospheric shielding transport problems and is shown to outperform classic POD.

42 ENGINEERING↗
DOE OSTI2015

Wavelets as basis functions to represent the coarse-graining potential in multiscale coarse graining approach

In this paper, we apply Multiresolution Analysis (MRA) to develop sparse but accurate representations for the Multiscale Coarse-Graining (MSCG) approximation to the many-body potential of mean force. We rigorously framed the MSCG method into MRA so that all the instruments of this theory become available together with a multitude of new basis functions, namely the wavelets. The coarse-grained (CG) force field is hierarchically decomposed at different resolution levels enabling to choose the most appropriate wavelet family for each physical interaction without requiring an a priori knowledge of the details localization. The representation of the CG potential in this new efficient orthonormal basis leads to a compression of the signal information in few large expansion coefficients. The multiresolution property of the wavelet transform allows to isolate and remove the noise from the CG force-field reconstruction by thresholding the basis function coefficients from each frequency band independently. We discuss the implementation of our wavelet-based MSCG approach and demonstrate its accuracy using two different condensed-phase systems, i.e. liquid water and methanol. Simulations of liquid argon have also been performed using a one-to-one mapping between atomistic and CG sites. The latter model allows to verify the accuracy of the method and to test different choices of wavelet families. Furthermore, the results of the computer simulations show that the efficiency and sparsity of the representation of the CG force field can be traced back to the mathematical properties of the chosen family of wavelets. This result is in agreement with what is known from the theory of multiresolution analysis of signals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Multiresolution molecular mechanics: Implementation and efficiency

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with the associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3–8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Applications of squeezed states: Bogoliubov transformations and wavelets to the statistical mechanics of water and its bubbles

The squeezed states or Bogoliubov transformations and wavelets are applied to two problems in nonrelativistic statistical mechanics: the dielectric response of liquid water, epsilon(q-vector,w), and the bubble formation in water during insonnification. The wavelets are special phase-space windows which cover the domain and range of L(exp 1) intersection of L(exp 2) of classical causal, finite energy solutions. The multiresolution of discrete wavelets in phase space gives a decomposition into regions of time and scales of frequency thereby allowing the renormalization group to be applied to new systems in addition to the tired 'usual suspects' of the Ising models and lattice gasses. The Bogoliubov transformation: squeeze transformation is applied to the dipolaron collective mode in water and to the gas produced by the explosive cavitation process in bubble formation.

Defacio, Brian↗
DOE OSTI2015

Scalable fault tolerance runtime technology for petascale computers (Final Project Report)

With the massive number of components comprising the forthcoming petascale computer systems, hardware failures will be routinely encountered during execution of large-scale applications. Due to the multidisciplinary, multiresolution, and multiscale nature of scientific problems that drive the demand for high end systems, applications place increasingly differing demands on the system resources: disk, network, memory, and CPU. In addition to MPI, future applications are expected to use advanced programming models such as those developed under the DARPA HPCS program as well as existing global address space programming models such as Global Arrays, UPC, and Co-Array Fortran. While there has been a considerable amount of work in fault tolerant MPI with a number of strategies and extensions for fault tolerance proposed, virtually none of advanced models proposed for emerging petascale systems is currently fault aware. To achieve fault tolerance, development of underlying runtime and OS technologies able to scale to petascale level is needed. This project has evaluated range of runtime techniques for fault tolerance for advanced programming models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Selecting registration schemes in case of interstitial lung disease follow-up in CT

Purpose: Primary goal of this study is to select optimal registration schemes in the framework of interstitial lung disease (ILD) follow-up analysis in CT. Methods: A set of 128 multiresolution schemes composed of multiresolution nonrigid and combinations of rigid and nonrigid registration schemes are evaluated, utilizing ten artificially warped ILD follow-up volumes, originating from ten clinical volumetric CT scans of ILD affected patients, to select candidate optimal schemes. Specifically, all combinations of four transformation models (three rigid: rigid, similarity, affine and one nonrigid: third order B-spline), four cost functions (sum-of-square distances, normalized correlation coefficient, mutual information, and normalized mutual information), four gradient descent optimizers (standard, regular step, adaptive stochastic, and finite difference), and two types of pyramids (recursive and Gaussian-smoothing) were considered. The selection process involves two stages. The first stage involves identification of schemes with deformation field singularities, according to the determinant of the Jacobian matrix. In the second stage, evaluation methodology is based on distance between corresponding landmark points in both normal lung parenchyma (NLP) and ILD affected regions. Statistical analysis was performed in order to select near optimal registration schemes per evaluation metric. Performance of the candidate registration schemes was verified on a case sample of ten clinical follow-up CT scans to obtain the selected registration schemes. Results: By considering near optimal schemes common to all ranking lists, 16 out of 128 registration schemes were initially selected. These schemes obtained submillimeter registration accuracies in terms of average distance errors 0.18 ± 0.01 mm for NLP and 0.20 ± 0.01 mm for ILD, in case of artificially generated follow-up data. Registration accuracy in terms of average distance error in clinical follow-up data was in the range of 1.985–2.156 mm and 1.966–2.234 mm, for NLP and ILD affected regions, respectively, excluding schemes with statistically significant lower performance (Wilcoxon signed-ranks test, p < 0.05), resulting in 13 finally selected registration schemes. Conclusions: Selected registration schemes in case of ILD CT follow-up analysis indicate the significance of adaptive stochastic gradient descent optimizer, as well as the importance of combined rigid and nonrigid schemes providing high accuracy and time efficiency. The selected optimal deformable registration schemes are equivalent in terms of their accuracy and thus compatible in terms of their clinical outcome.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Overland flow numerical model prediction, Lower Triangle Region in East River Watershed, Colorado, 3 days

This data package contains numerical simulation results of surface flow variables such as flow velocity and water depth in Lower Triangle Region in East River Watershed, Colorado. The surface flow is a consequence of a high intensity rainfall event with a total duration of 3 days, available at a resolution of 10 minutes. The results are computed on triangular multiresolution meshes with resolutions ranging from 10 meter to 80 meter. The data package also contains a simulation on a uniform triangular mesh with a resolution of 10 meter. The simulations consider surface flow only and neglect subsurface flow, infiltration, and evapotranspiration. The purpose of the data is to assess the quality of a mesh refinement strategy.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Deep HST imaging of distant weak radio and field galaxies

We present deep Hubble Space Telescope (HST) Wide-Field Camera (WFC) V- and I-band images of three distant weak radio galaxies with z = 0.311-2.390 and seven field galaxies with z = 0.131-0.58. The images were deconvolved with both the Lucy and multiresolution CLEAN methods, which yield a restoring Full Width at Half Maximum (FWHM) of less than or equal to 0.2 sec, (nearly) preserve photons and signal-to-noise ratio at low spatial frequencies, and produce consistent light profiles down to our 2 sigma surface brightness sensitivity limit of V approximately 27.2 and I approximately 25.9 mag/sq arcsec. Multi-component image modeling was used to provide deconvolution-independent estimates of structural parameters for symmetric galaxies. We present 12-band (m(sub 2750) UBVRIgriJHK) photometry for a subset of the galaxies and bootstrap the unknown FOC/48 zero point at 2750 A in three independent ways (yielding m(sub 2750) = 21.34 +/- 0.09 mag for 1.0 e(-)/s). Two radio galaxies with z = 0.311 and 0.528, as well as one field galaxy with z = 0.58, have the colors and spectra of early-type galaxies, and a(exp 1/4)-like light profiles in the HST images. The two at z greater than 0.5 have little or no color gradients in V - I and are likely giant ellipticals, while the z = 0.311 radio galaxy has a dim exponential disk and is likely an S0. Six of the seven field galaxies have light profiles that indicate (small) inner bulges following a(exp 1/4) laws and outer exponential disks, both with little or no color gradients. These are (early-type) spiral galaxies with z = 0.131-0.528. About half have faint companions or bars. One shows lumpy structure, possibly a merger. The compact narrow-line galaxy 53W002 at z = 2.390 has less than or = 30% +/- 10% of its HST V and I flux in the central kiloparsec (due to its weak Active Galactic Nucleus (AGN)). Most of its light (V approximately equal to 23.3) occurs in a symmetric envelope with a regular a(exp 1/4)-like profile of effective radius a approximately equal to 1.1 sec (approximately equal to 12 kpc for H(sub 0) = 50, q(sub 0) = 0.1. Its (HST) V - I color varies at most from approximately 0.3 mag at a approximately equal to 0.2 sec to approximately 1.2 mag at a approximately greater than 0.4 sec, and possibly to approximately greater than 2.2 mag at a approximately greater than 1.2 sec. Together with its I - K color (approximately equal to 2.5 mag for a approximately greater than 1.0 sec-2.0 sec), this is consistent with an aging stellar population approximately 0.3-0.5 Gyr old in the galaxy center (a approx. less than 2 kpc radius), and possibly approximately 0.5-1.0 Gyr old at a approximately greater than 10 kpc radius. While its outer part may thus have started to collapse at z = 2.5-4, its inner part still is aligned with its redshifted Ly(alpha) cloud and its radio axis, possibly caused by star formation associated with the radio jet, or by reflection from its AGN cone.

Windhorst, R. A.↗
NASA NTRS2002

Retrieval of Precipitation Profiles from Multiresolution, Multifrequency, Active and Passive Microwave Observations

In this study, a technique for estimating vertical profiles of precipitation from multifrequency, multiresolution active and passive microwave observations is investigated using both simulated and airborne data. The technique is applicable to the Tropical Rainfall Measuring Mission (TRMM) satellite multi-frequency active and passive observations. These observations are characterized by various spatial and sampling resolutions. This makes the retrieval problem mathematically more difficult and ill-determined because the quality of information decreases with decreasing resolution. A model that, given reflectivity profiles and a small set of parameters (including the cloud water content, the intercept drop size distribution, and a variable describing the frozen hydrometeor properties), simulates high-resolution brightness temperatures is used. The high-resolution simulated brightness temperatures are convolved at the real sensor resolution. An optimal estimation procedure is used to minimize the differences between simulated and observed brightness temperatures. The retrieval technique is investigated using cloud model synthetic and airborne data from the Fourth Convection And Moisture Experiment. Simulated high-resolution brightness temperatures and reflectivities and airborne observation strong are convolved at the resolution of the TRMM instruments and retrievals are performed and analyzed relative to the reference data used in observations synthesis. An illustration of the possible use of the technique in satellite rainfall estimation is presented through an application to TRMM data. The study suggests improvements in combined active and passive retrievals even when the instruments resolutions are significantly different. Future work needs to better quantify the retrievals performance, especially in connection with satellite applications, and the uncertainty of the models used in retrieval.

Grecu, Mircea↗
DOE OSTI2017

Multiresolution molecular mechanics: Surface effects in nanoscale materials

Surface effects have been observed to contribute significantly to the mechanical response of nanoscale structures. The newly proposed energy-based coarse-grained atomistic method Multiresolution Molecular Mechanics (MMM) (Yang, To (2015), ) is applied to capture surface effect for nanosized structures by designing a surface summation rule SR{sup S} within the framework of MMM. Combined with previously proposed bulk summation rule SR{sup B}, the MMM summation rule SR{sup MMM} is completed. SR{sup S} and SR{sup B} are consistently formed within SR{sup MMM} for general finite element shape functions. Analogous to quadrature rules in finite element method (FEM), the key idea to the good performance of SR{sup MMM} lies in that the order or distribution of energy for coarse-grained atomistic model is mathematically derived such that the number, position and weight of quadrature-type (sampling) atoms can be determined. Mathematically, the derived energy distribution of surface area is different from that of bulk region. Physically, the difference is due to the fact that surface atoms lack neighboring bonding. As such, SR{sup S} and SR{sup B} are employed for surface and bulk domains, respectively. Two- and three-dimensional numerical examples using the respective 4-node bilinear quadrilateral, 8-node quadratic quadrilateral and 8-node hexahedral meshes are employed to verify and validate the proposed approach. It is shown that MMM with SR{sup MMM} accurately captures corner, edge and surface effects with less 0.3% degrees of freedom of the original atomistic system, compared against full atomistic simulation. The effectiveness of SR{sup MMM} with respect to high order element is also demonstrated by employing the 8-node quadratic quadrilateral to solve a beam bending problem considering surface effect. In addition, the introduced sampling error with SR{sup MMM} that is analogous to numerical integration error with quadrature rule in FEM is very small. - Highlights: • Surface effect captured by Multiresolution Molecular Mechanics (MMM) is presented. • A novel surface summation rule within the framework of MMM is proposed. • Surface, corner and edges effects are accuterly captured in two and three dimension. • MMM with less 0.3% degrees of freedom of atomistics reproduces atomistic results.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Development of Multiresolution Capabilities for the Holistic Energy Resource Optimization Network (HERON) tool A progress update

INL researchers work on technoeconomic analyses for integrated energy systems (IES) using the Framework for Optimization of ResourCes and Economics (FORCE). Within FORCE, researchers use the Holistic Energy Resource Optimization Network (HERON) tool to conduct optimization of grid portfolios under uncertain market conditions. These optimizations determine optimal capacities for all IES components and strategies for resource dispatch which maximize some economic metric (e.g., net present value). Resource dispatch occurs on finer timescales (typically hours) and thus are asked to respond to a given time series (e.g. hourly load demand profiles for a grid, or pre-determined electricity prices). Volatile and complex bidding dynamics as well as poorly forecasted weather events within deregulated markets add uncertainty to the time series; FORCE can address this uncertainty by training a reduced order model on historical time series and generate unique synthetic time series which represent individual scenarios or realizations of the market. The IES configuration can be simulated under these different sampled realizations and a stochastic optimization is conducted which optimizes the expected value of the desired economic metric. The training of a synthetic time series generator is limited by the chosen time resolution; dynamics can occur on different time scales. Seasonal demand trends can dominate faster dynamical events (such as power outages from certain sectors or severe weather events) which might not get captured correctly by the trained model. In this report, we investigate different ways of addressing the training and generation of time series on multiple time scales using three main algorithms: wavelet decomposition, dynamic mode decomposition, and generative adversarial networks for time series. We demonstrate a time series analysis that yields information on not just the frequency space but also temporal space: where a fast Fourier transform can provide what frequencies dominate, the new algorithms can provide when the frequencies dominate as well. These analyses can help improve IES optimization by allowing researchers to couple simulations at different timescales when it is most needed - seasonal, day-ahead, and real time optimization - with greater computational efficiency. Future work will include implementation of a subset of the proposed algorithms into the FORCE toolset and application of these analyses into multiple timescale optimization.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

FlowPM: Distributed TensorFlow implementation of the FastPM cosmological N-body solver

Here, we present FlowPM, a Particle-Mesh (PM) cosmological N-body code implemented in Mesh-TensorFlow for GPU-accelerated, distributed, and differentiable simulations. We implement and validate the accuracy of a novel multi-grid scheme based on multiresolution pyramids to compute large-scale forces efficiently on distributed platforms. We explore the scaling of the simulation on large-scale supercomputers and compare it with corresponding Python based PM code, finding on an average 10x speed-up in terms of wallclock time. We also demonstrate how this novel tool can be used for efficiently solving large scale cosmological inference problems, in particular reconstruction of cosmological fields in a forward model Bayesian framework with hybrid PM and neural network forward model. We provide skeleton code for these examples and the entire code is publicly available at https://github.com/modichirag/flowpm[Formula presented].

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A domain-specific compiler for a parallel multiresolution adaptive numerical simulation environment

This paper describes the design and implementation of a layered domain-specific compiler to support MADNESS---Multiresolution ADaptive Numerical Environment for Scientific Simulation. MADNESS is a high-level software environment for the solution of integral and differential equations in many dimensions, using adaptive and fast harmonic analysis methods with guaranteed precision. MADNESS uses k-d trees to represent spatial functions and implements operators like addition, multiplication, differentiation, and integration on the numerical representation of functions. The MADNESS runtime system provides global namespace support and a task-based execution model including futures. MADNESS is currently deployed on massively parallel supercomputers and has enabled many science advances. Due to the highly irregular and statically unpredictable structure of the k-d trees representing the spatial functions encountered in MADNESS applications, only purely runtime approaches to optimization have previously been implemented in the MADNESS framework. This paper describes a layered domain-specific compiler developed to address some performance bottlenecks in MADNESS. The newly developed static compile-time optimizations, in conjunction with the MADNESS runtime support, enable significant performance improvement for the MADNESS framework.

Rajbhandari, Samyam↗