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At least 343 records · Page 19

ESM data downscaling: a comparison of super-resolution deep learning models

Abstract Climate projections at fine spatial resolutions are required to conduct accurate risk assessment for critical infrastructure and design adaptation planning. Generating these projections using advanced Earth system models (ESM) requires significant computational resources. To address this issue, various statistical downscaling techniques have been introduced to generate fine-resolution data from coarse-resolution simulations. In this study, we evaluate and compare five deep learning-based downscaling techniques, namely, super-resolution convolutional neural networks, fast super-resolution convolutional neural network ESM, efficient sub-pixel convolutional neural network, enhanced deep residual network (EDRN), and super-resolution generative adversarial network (SRGAN). These techniques are applied to a dataset generated by the Energy Exascale Earth System Model (E3SM), focusing on key surface variables such as surface temperature, shortwave heat flux, and longwave heat flux. Models are trained and validated using paired fine-resolution (0.25 $$^{\circ }$$ ∘ ) and coarse-resolution (1 $$^{\circ }$$ ∘ ) monthly data obtained from a 9-year simulation. Next, blind testing is performed using monthly data obtained from two different years outside of the training and validation set. To evaluate the efficiency of each technique, different statistical metrics are used, including mean squared error (MSE), peak signal-to-noise ratio (PSNR), structural similarity index measure (SSIM), and learned perceptual image patch similarity (LPIPS). The results show that EDRN outperforms other algorithms in terms of PSNR, SSIM, and MSE, but struggles to capture fine-scale features in the data. In contrast, SRGAN, a generative model that uses perceptual loss, excels in capturing fine details at boundaries and internal structures, resulting in lower LPIPS than other methods.

Pawar, Nikhil M. (ORCID:0000000211613289)↗

Combining Physics and Machine Learning for the Next Generation of Molecular Simulation

Simulating molecules and atomic systems at quantum accuracy is a grand challenge for science in the 21 st century. Quantum-accurate simulations would enable the design of new medicines and the discovery of new materials. The defining problem in this challenge is that quantum calculations on large molecules, like proteins or DNA, are fundamentally impossible with current algorithms. In this work, we explore a range of different methods that aim to make large, quantum-accurate simulations possible. We show that using advanced classical models, we can accurately simulate ion channels, an important biomolecular system. We show how advanced classical models can be implemented in an exascale-ready software package. Lastly, we show how machine learning can learn the laws of quantum mechanics from data and enable quantum electronic structure calculations on thousands of atoms, a feat that is impossible for current algorithms. Altogether, this work shows that combining advances in physics models, computing, and machine learning, we are moving closer to the reality of accurately simulating our molecular world.

74 ATOMIC AND MOLECULAR PHYSICS↗

Rapid Process to Generate Beam Envelopes for Optical System Analysis

The task of evaluating obstructions in the optical throughput of an optical system requires the use of two disciplines, and hence, two models: optical models for the details of optical propagation, and mechanical models for determining the actual structure that exists in the optical system. Previous analysis methods for creating beam envelopes (or cones of light) for use in this obstruction analysis were found to be cumbersome to calculate and take significant time and resources to complete. A new process was developed that takes less time to complete beam envelope analysis, is more accurate and less dependent upon manual node tracking to create the beam envelopes, and eases the burden on the mechanical CAD (computer-aided design) designers to form the beam solids. This algorithm allows rapid generation of beam envelopes for optical system obstruction analysis. Ray trace information is taken from optical design software and used to generate CAD objects that represent the boundary of the beam envelopes for detailed analysis in mechanical CAD software. Matlab is used to call ray trace data from the optical model for all fields and entrance pupil points of interest. These are chosen to be the edge of each space, so that these rays produce the bounding volume for the beam. The x and y global coordinate data is collected on the surface planes of interest, typically an image of the field and entrance pupil internal of the optical system. This x and y coordinate data is then evaluated using a convex hull algorithm, which removes any internal points, which are unnecessary to produce the bounding volume of interest. At this point, tolerances can be applied to expand the size of either the field or aperture, depending on the allocations. Once this minimum set of coordinates on the pupil and field is obtained, a new set of rays is generated between the field plane and aperture plane (or vice-versa). These rays are then evaluated at planes between the aperture and field, at a desired number of steps perceived necessary to build up the bounding volume or cone shape. At each plane, the ray coordinates are again evaluated using the convex hull algorithm to reduce the data to a minimal set. When all of the coordinates of interest are obtained for every plane of the propagation, the data is formatted into an xyz file suitable for FRED optical analysis software to import and create a STEP file of the data. This results in a spiral-like structure that is easily imported by mechanical CAD users who can then use an automated algorithm to wrap a skin around it and create a solid that represents the beam.

Howard, Joseph↗

SureTrak Probability of Impact Display

The SureTrak Probability of Impact Display software was developed for use during rocket launch operations. The software displays probability of impact information for each ship near the hazardous area during the time immediately preceding the launch of an unguided vehicle. Wallops range safety officers need to be sure that the risk to humans is below a certain threshold during each use of the Wallops Flight Facility Launch Range. Under the variable conditions that can exist at launch time, the decision to launch must be made in a timely manner to ensure a successful mission while not exceeding those risk criteria. Range safety officers need a tool that can give them the needed probability of impact information quickly, and in a format that is clearly understandable. This application is meant to fill that need. The software is a reuse of part of software developed for an earlier project: Ship Surveillance Software System (S4). The S4 project was written in C++ using Microsoft Visual Studio 6. The data structures and dialog templates from it were copied into a new application that calls the implementation of the algorithms from S4 and displays the results as needed. In the S4 software, the list of ships in the area was received from one local radar interface and from operators who entered the ship information manually. The SureTrak Probability of Impact Display application receives ship data from two local radars as well as the SureTrak system, eliminating the need for manual data entry.

Elliott, John↗

Modal characterization of the ASCIE segmented optics testbed: New algorithms and experimental results

New frequency response measurement procedures, on-line modal tuning techniques, and off-line modal identification algorithms are developed and applied to the modal identification of the Advanced Structures/Controls Integrated Experiment (ASCIE), a generic segmented optics telescope test-bed representative of future complex space structures. The frequency response measurement procedure uses all the actuators simultaneously to excite the structure and all the sensors to measure the structural response so that all the transfer functions are measured simultaneously. Structural responses to sinusoidal excitations are measured and analyzed to calculate spectral responses. The spectral responses in turn are analyzed as the spectral data become available and, which is new, the results are used to maintain high quality measurements. Data acquisition, processing, and checking procedures are fully automated. As the acquisition of the frequency response progresses, an on-line algorithm keeps track of the actuator force distribution that maximizes the structural response to automatically tune to a structural mode when approaching a resonant frequency. This tuning is insensitive to delays, ill-conditioning, and nonproportional damping. Experimental results show that is useful for modal surveys even in high modal density regions. For thorough modeling, a constructive procedure is proposed to identify the dynamics of a complex system from its frequency response with the minimization of a least-squares cost function as a desirable objective. This procedure relies on off-line modal separation algorithms to extract modal information and on least-squares parameter subset optimization to combine the modal results and globally fit the modal parameters to the measured data. The modal separation algorithms resolved modal density of 5 modes/Hz in the ASCIE experiment. They promise to be useful in many challenging applications.

Carrier, Alain C.↗

Collinear limit of the four-point energy correlator in N = 4 supersymmetric Yang-Mills theory

We present a compact formula, expressed in terms of classical polylogarithms up to weight three, for the leading order four-point energy correlator in maximally supersymmetric Yang-Mills theory, in the limit where the four detectors are collinear. This formula is derived by combining a simplified, manifestly dual conformal invariant form of the 1 → 4 splitting function obtained from the square of the tree-level five-particle form factor of stress-tensor multiplet operators, with a novel integration-by-parts algorithm operating directly on Feynman parameter integrals. Our results provide valuable data for exploring the structure of physical observables in perturbation theory, and for calculations of jet substructure observables in quantum chromodynamics. Published by the American Physical Society 2024

Chicherin, Dmitry (ORCID:000000028985084X)↗

Desmearing two-dimensional small-angle neutron scattering data by central moment expansions

Resolution smearing is a critical challenge in the quantitative analysis of two-dimensional small-angle neutron scattering (SANS) data, particularly in studies of soft-matter flow and deformation using SANS. Here, we present a central moment expansion technique to address smearing in anisotropic scattering spectra, offering a model-free desmearing methodology. By accounting for directional variations in resolution smearing and enhancing computational efficiency, this approach reconstructs desmeared intensity distributions from smeared experimental data. Computational benchmarks using interacting hard-sphere fluids and Gaussian chain models validate the accuracy of the method, while simulated noise analyses confirm its robustness under experimental conditions. Experimental validation using rheological SANS data from shear-induced micellar structures demonstrates the practicality and effectiveness of the proposed algorithm. The desmearing technique provides a powerful tool for advancing the quantitative analysis of anisotropic scattering patterns, enabling precise insights into the interplay between material microstructure and macroscopic flow behavior.

anisotropic scattering spectra↗

Accelerating GNNs on GPU Sparse Tensor Cores through N:M Sparsity-Oriented Graph Reordering

Recent advancements in GPU hardware support have introduced the capability to leverage N:M sparse patterns for substantial performance gains. Graphs in Graph Neural Networks (GNNs) are typically sparse, but the sparsity is often irregular, not conforming to such sparse patterns. In this paper, we propose a novel graph reordering algorithm, the first of its kind, to reshape irregular graph data into the N:M structured sparse pattern at the tile level, allowing linear-algebra-based graph operations in GNNs to benefit from the N:M sparse hardware. The optimization is lossless, maintaining the accuracy of GNN. It can remove 98-100\% violations of the N:M sparse patterns at the vector level, and increase the proportion of conforming graphs in SuiteSparse collection from 5-9\% to 88.7-93.5\%. On A100 GPUs, the optimization accelerates Sparse Matrix Matrix (SpMM) by up to 43X (2.3X -- 7.5X on average) and speeds up the key graph operations in GNNs on real graphs by as much as 8.6X (3.5X on average).

artificial intelligence, graph neural networks↗

Least squares linear lags and limited memory filters

Pure autoregressive (AR) models which are linear in the short term, that is when a variable can be predicted by linear regression on a limited number of past observations, are discussed. When evenly spaced observations are available, a fixed set of AR coefficients can be calculated independent of the data. For filtering purposes, such a lag structure can be implemented recursively with an efficient algorithm. The method of computing variance recursively is also derived. A complete algorithm is presented in the appendix.

Discenza, Joseph H.↗

Adaptive finite element methods for high-speed compressible flows

An adaptive finite element algorithm for solving the unsteady Euler equations is described. The finite element algorithm is based on a Taylor/Galerkin formulation and uses a very fast and efficient data structure to refine and unrefine the grid in order to optimize the approximation. A general version of the method which can be applied to moving grids with sliding interfaces is given, and results for a transient supersonic calculation of rotor-stator interaction are presented.

Oden, J. T.↗

AMR on the CM-2

We describe the development of a structured adaptive mesh algorithm (AMR) for the Connection Machine-2 (CM-2). We develop a data layout scheme that preserves locality even for communication between fine and coarse grids. On 8K of a 32K machine we achieve performance slightly less than 1 CPU of the Cray Y-MP. We apply our algorithm to an inviscid compressible flow problem.

Berger, Marsha J.↗

Simulation of arthroscopic surgery using MRI data

With the availability of Magnetic Resonance Imaging (MRI) technology in the medical field and the development of powerful graphics engines in the computer world the possibility now exists for the simulation of surgery using data obtained from an actual patient. This paper describes a surgical simulation system which will allow a physician or a medical student to practice surgery on a patient without ever entering an operating room. This could substantially lower the cost of medial training by providing an alternative to the use of cadavers. This project involves the use of volume data acquired by MRI which are converted to polygonal form using a corrected marching cubes algorithm. The data are then colored and a simulation of surface response based on springy structures is performed in real time. Control for the system is obtained through the use of an attached analog-to-digital unit. A remote electronic device is described which simulates an imaginary tool having features in common with both arthroscope and laparoscope.

Heller, Geoffrey↗

Algorithm development for the control design of flexible structures

The critical problems associated with the control of highly damped flexible structures are outlined. The practical problems include: high performance; assembly in space, configuration changes; on-line controller software design; and lack of test data. Underlying all of these problems is the central problem of modeling errors. To justify the expense of a space structure, the performance requirements will necessarily be very severe. On the other hand, the absence of economical tests precludes the availability of reliable data before flight. A design algorithm is offered which: (1) provides damping for a larger number of modes than the optimal attitude controller controls; (2) coordinates the rate of feedback design with the attitude control design by use of a similar cost function; and (3) provides model reduction and controller reduction decisions which are systematically connected to the mathematical statement of the control objectives and the disturbance models.

Skelton, R. E.↗

Three dimensional unstructured multigrid for the Euler equations

The three dimensional Euler equations are solved on unstructured tetrahedral meshes using a multigrid strategy. The driving algorithm consists of an explicit vertex-based finite element scheme, which employs an edge-based data structure to assemble the residuals. The multigrid approach employs a sequence of independently generated coarse and fine meshes to accelerate the convergence to steady-state of the fine grid solution. Variables, residuals and corrections are passed back and forth between the various grids of the sequence using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using an efficient graph traversal algorithm. The preprocessing operation is shown to require a negligible fraction of the CPU time required by the overall solution procedure, while gains in overall solution efficiencies greater than an order of magnitude are demonstrated on meshes containing up to 350,000 vertices. Solutions using globally regenerated fine meshes as well as adaptively refined meshes are given.

Mavriplis, D. J.↗

Guided Wave Delamination Detection and Quantification With Wavefield Data Analysis

Unexpected damage can occur in aerospace composites due to impact events or material stress during off-nominal loading events. In particular, laminated composites are susceptible to delamination damage due to weak transverse tensile and inter-laminar shear strengths. Developments of reliable and quantitative techniques to detect delamination damage in laminated composites are imperative for safe and functional optimally-designed next-generation composite structures. In this paper, we investigate guided wave interactions with delamination damage and develop quantification algorithms by using wavefield data analysis. The trapped guided waves in the delamination region are observed from the wavefield data and further quantitatively interpreted by using different wavenumber analysis methods. The frequency-wavenumber representation of the wavefield shows that new wavenumbers are present and correlate to trapped waves in the damage region. These new wavenumbers are used to detect and quantify the delamination damage through the wavenumber analysis, which can show how the wavenumber changes as a function of wave propagation distance. The location and spatial duration of the new wavenumbers can be identified, providing a useful means not only for detecting the presence of delamination damage but also allowing for estimation of the delamination size. Our method has been applied to detect and quantify real delamination damage with complex geometry (grown using a quasi-static indentation technique). The detection and quantification results show the location, size, and shape of the delamination damage.

Tian, Zhenhua↗

ESCARGOT: Mapping Vertical Phase Spiral Characteristics Throughout the Real and Simulated Milky Way

Abstract The recent discovery of a spiral pattern in the vertical kinematic structure in the solar neighborhood provides a prime opportunity to study nonequilibrium dynamics in the Milky Way from local stellar kinematics. Furthermore, results from simulations indicate that even in a limited volume, differences in stellar orbital histories allow us to trace variations in the initial perturbation across large regions of the disk. We present ESCARGOT , a novel algorithm for studying these variations in both simulated and observed data sets. ESCARGOT automatically extracts key quantities from the structure of a given phase spiral, including the time since perturbation and the perturbation mode. We test ESCARGOT on simulated data and show that it is capable of accurately recovering information about the time since the perturbation occurred as well as subtle differences in phase spiral morphology due to stellar locations in the disk at the time of perturbation. We apply ESCARGOT to kinematic data from data release 3 of the Gaia mission in bins of guiding radius. We show that similar structural differences in morphology occur in the Gaia phase spirals as a function of stellar orbital history. These results indicate that the phase spirals are the product of a complex dynamical response in the disk with large-scale coupling between different regions of phase space.

Darragh-Ford, Elise (ORCID:0000000288005652)↗

Efficient and universal characterization of atomic structures through a topological graph order parameter

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

36 MATERIALS SCIENCE↗

The use of linked lists in the simulation of controller-structure interaction

An algorithm for the computer simulation of large space structures under active control is considered. Linked lists are used in a matrix data structure to implement the trapezoidal rule on system differential equations. The use of the trapezoidal rule ensures that the numerical stability is equivalent to the system stability, which is essential for this type of simulation. The sparsity of the system matrices is exploited by the linked lists, and the algorithm efficiently steps through the lists in an orderly fashion. Results of simulations on a NASA large space structure experiment are reported.

Quan, R.↗