Search NASA⌕ Search

SEARCH · Search NASA

Results for “data space inversion”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2007

Methods for Characterizing Fine Particulate Matter Using Satellite Remote-Sensing Data and Ground Observations: Potential Use for Environmental Public Health Surveillance

This study describes and demonstrates different techniques for surfacing daily environmental / hazards data of particulate matter with aerodynamic diameter less than or equal to 2.5 micrometers (PM2.5) for the purpose of integrating respiratory health and environmental data for the Centers for Disease Control and Prevention (CDC s) pilot study of Health and Environment Linked for Information Exchange (HELIX)-Atlanta. It described a methodology for estimating ground-level continuous PM2.5 concentrations using B-Spline and inverse distance weighting (IDW) surfacing techniques and leveraging National Aeronautics and Space Administration (NASA) Moderate Resolution Imaging Spectrometer (MODIS) data to complement The Environmental Protection Agency (EPA) ground observation data. The study used measurements of ambient PM2.5 from the EPA database for the year 2003 as well as PM2.5 estimates derived from NASA s satellite data. Hazard data have been processed to derive the surrogate exposure PM2.5 estimates. The paper has shown that merging MODIS remote sensing data with surface observations of PM2.5 not only provides a more complete daily representation of PM2.5 than either data set alone would allow, but it also reduces the errors in the PM2.5 estimated surfaces. The results of this paper have shown that the daily IDW PM2.5 surfaces had smaller errors, with respect to observations, than those of the B-Spline surfaces in the year studied. However the IDW mean annual composite surface had more numerical artifacts, which could be due to the interpolating nature of the IDW that assumes that the maxima and minima can occur only at the observation points. Finally, the methods discussed in this paper improve temporal and spatial resolutions and establish a foundation for environmental public health linkage and association studies for which determining the concentrations of an environmental hazard such as PM2.5 with good accuracy levels is critical.

Al-Hamdan, Mohammad Z.↗
NASA NTRS2003

Quantifying Astronaut Tasks: Robotic Technology and Future Space Suit Design

The primary aim of this research effort was to advance the current understanding of astronauts' capabilities and limitations in space-suited EVA by developing models of the constitutive and compatibility relations of a space suit, based on experimental data gained from human test subjects as well as a 12 degree-of-freedom human-sized robot, and utilizing these fundamental relations to estimate a human factors performance metric for space suited EVA work. The three specific objectives are to: 1) Compile a detailed database of torques required to bend the joints of a space suit, using realistic, multi- joint human motions. 2) Develop a mathematical model of the constitutive relations between space suit joint torques and joint angular positions, based on experimental data and compare other investigators' physics-based models to experimental data. 3) Estimate the work envelope of a space suited astronaut, using the constitutive and compatibility relations of the space suit. The body of work that makes up this report includes experimentation, empirical and physics-based modeling, and model applications. A detailed space suit joint torque-angle database was compiled with a novel experimental approach that used space-suited human test subjects to generate realistic, multi-joint motions and an instrumented robot to measure the torques required to accomplish these motions in a space suit. Based on the experimental data, a mathematical model is developed to predict joint torque from the joint angle history. Two physics-based models of pressurized fabric cylinder bending are compared to experimental data, yielding design insights. The mathematical model is applied to EVA operations in an inverse kinematic analysis coupled to the space suit model to calculate the volume in which space-suited astronauts can work with their hands, demonstrating that operational human factors metrics can be predicted from fundamental space suit information.

Newman, Dava↗
DOE OSTI2020

AI-enabled high-resolution scanning coherent diffraction imaging

Ptychographic imaging is a powerful means of imaging beyond the resolution limits of typical x-ray optics. Capturing recovered images from raw ptychographic data, however, requires the solution of an inverse problem, namely, phase retrieval. Phase retrieval algorithms are computationally expensive, which precludes real-time imaging. In this work, we propose PtychoNN, an approach to solve the ptychography data inversion problem based on a deep convolutional neural network. We demonstrate how the proposed method can be used to predict real-space structure and phase at each scan point solely from the corresponding far-field diffraction data. Our results demonstrate the practical application of machine learning to recover high fidelity amplitude and phase contrast images of a real sample hundreds of times faster than current ptychography reconstruction packages. Furthermore, by overcoming the constraints of iterative model-based methods, we can significantly relax sampling constraints on data acquisition while still producing an excellent image of the sample. Besides drastically accelerating acquisition and analysis, this capability has profound implications for the imaging of dose sensitive, dynamic, and extremely voluminous samples.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Bootstrapping the 3d Ising model at finite temperature

We estimate thermal one-point functions in the 3d Ising CFT using the operator product expansion (OPE) and the Kubo-Martin-Schwinger (KMS) condition. Several operator dimensions and OPE coefficients of the theory are known from the numerical bootstrap for flat-space four-point functions. Taking this data as input, we use a thermal Lorentzian inversion formula to compute thermal one-point coefficients of the first few Regge trajectories in terms of a small number of unknown parameters. We approximately determine the unknown parameters by imposing the KMS condition on the two-point functions (σσ) and (ϵϵ). As a result, we estimate the one-point functions of the lowest-dimension $\mathbb{Z}_2$-even scalar ϵ and the stress energy tensor T μν . Our result for (σσ) at finite-temperature agrees with Monte-Carlo simulations within a few percent, inside the radius of convergence of the OPE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Local convergence analysis of an inexact trust-region method for nonsmooth optimization

In Baraldi, we introduced an inexact trust-region algorithm for minimizing the sum of a smooth nonconvex function and a nonsmooth convex function in Hilbert space—a class of problems that is ubiquitous in data science, learning, optimal control, and inverse problems. Furthermore, this algorithm has demonstrated excellent performance and scalability with problem size. In this paper, we enrich the convergence analysis for this algorithm, proving strong convergence of the iterates with guaranteed rates. In particular, we demonstrate that the trust-region algorithm recovers superlinear, even quadratic, convergence rates when using a second-order Taylor approximation of the smooth objective function term.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Machine learning inversion of interatomic force constants from single-crystal inelastic neutron scattering

Atomic vibrations govern many macroscopic properties of materials, but experiments to comprehensively probe them remain challenging. Inelastic neutron scattering (INS) is a powerful technique to map phonon dispersions in crystals, especially when leveraging modern time-of-flight (ToF) spectrometers with large detectors. However, efficiently and robustly extracting interatomic force constants (FCs) parameterizing phonon dynamics from experimental spectra remains a bottleneck due to the complexity and high dimensionality of ToF INS datasets. Here, we present a machine learning approach for the direct inversion of FCs from single-crystal INS measurements. The framework leverages synthetic training data generated using universal machine-learned force fields and an efficient physics-based forward model. We benchmark two neural architectures–one emphasizing structured latent representation learning and the other direct, supervised spectral regression–across simulated datasets for two materials under idealized and noisy conditions. The latent-representation model is subsequently applied to experimental single-crystal INS data on germanium. The model is shown to reproduce FCs derived from both first-principles simulations and from iterative optimization, and furthermore achieves reliable inference even from sparse, single-orientation measurements representing short data acquisitions. Analysis of the learned latent space reveals semantically continuous and physically interpretable encodings that support strong cross-domain generalization. By bridging theoretical and experimental domains, we establish a path toward rapid inversion of experimental spectra and data-driven interpretation of temperature-dependent lattice dynamics.

42 ENGINEERING↗
DOE OSTI2022

Deep learning to estimate permeability using geophysical data

Time-lapse electrical resistivity tomography (ERT) is a popular geophysical method to estimate three-dimensional (3D) permeability fields from electrical potential difference measurements. Traditional inversion and data assimilation methods are used to ingest this ERT data into hydrogeophysical models to estimate permeability. Due to ill-posedness and the curse of dimensionality, existing inversion strategies provide poor estimates and low resolution of the 3D permeability field. Recent advances in deep learning provide us with powerful algorithms to overcome this challenge. This paper presents a deep learning (DL) framework to estimate the 3D subsurface permeability from time-lapse ERT data. To test the feasibility of the proposed framework, we train DL-enabled inverse models on simulation data. Each measurement in both synthetic and field data is standardized by removing the mean and scaling the time-series to unit variance. This pre-processing step is necessary to bring simulation data closer to field observations. Subsurface process models based on hydrogeophysics are used to generate this synthetic data. Training performed on limited simulation data resulted in the DL model over-fitting. An advanced data augmentation based on mixup is implemented to generate additional training samples to overcome this issue. This mixup technique creates weakly labeled (low-fidelity) samples from strongly labeled (high-fidelity) data. The weakly labeled training data is then used to develop DL-enabled inverse models and reduce over-fitting. As both time-lapse ERT (1133048 features/realization) and 3D permeability (585453 features/realization) data samples are from a high-dimensional space, principal component analysis (PCA) is employed to reduce dimensionality. Encoded ERT and encoded permeability are generated using the trained PCA estimators. A deep neural network is then trained to map the encoded ERT to encoded permeability. This mixup training and unsupervised learning allowed us to build a fast and reasonably accurate DL-based inverse model under limited simulation data. Results show that proposed weak supervised learning can capture salient spatial features in the 3D permeability field. Quantitatively, the average mean squared error (in terms of the natural log) on the strongly labeled training, validation, and test datasets is less than 0.5. The R 2 -score (global metric) is greater than 0.75, and the percent error in each cell (local metric) is less than 10%. Finally, an added benefit in terms of computational cost is that the proposed DL-based inverse model is at least O(10 4 ) times faster than running a forward model once it is trained. Data generation, DL model training, and hyperparameter tuning to identify optimal neural network architectures utilized high-performance computing resources while the DL inference is performed on a standard laptop. Approximately, O(10 5 ) processor hours are used for generating data and DL tuning and training. We acknowledge that the data generation and DL model development are expensive. But once a DL model is trained, it can be re-used for inversion rapidly for the given system, with set physics and domain. Note that traditional inversion may require multiple forward model simulations (e.g., in the order of 10 to 1000), which are very expensive. This computational savings ≈ O(10 5 ) – O(10 7 )) makes the proposed DL-based inverse model attractive for subsurface imaging and real-time ERT monitoring applications due to fast and yet reasonably accurate estimations of permeability field.

58 GEOSCIENCES↗
NASA NTRS1999

The Rondonia Lightning Detection Network: Network Description, Science Objectives, Data Processing/Archival Methodology, and First Results

A four station Advanced Lightning Direction Finder (ALDF) network was recently established in the state of Rondonia in western Brazil through a collaboration of U.S. and Brazilian participants from NASA, INPE, INMET, and various universities. The network utilizes ALDF IMPACT (Improved Accuracy from Combined Technology) sensors to provide cloud-to-ground lightning observations (i.e., stroke/flash locations, signal amplitude, and polarity) using both time-of-arrival and magnetic direction finding techniques. The observations are collected, processed and archived at a central site in Brasilia and at the NASA/ Marshall Space Flight Center (MSFC) in Huntsville, Alabama. Initial, non-quality assured quick-look results are made available in near real-time over the internet. The network will remain deployed for several years to provide ground truth data for the Lightning Imaging Sensor (LIS) on the Tropical Rainfall Measuring Mission (TRMM) satellite which was launched in November 1997. The measurements will also be used to investigate the relationship between the electrical, microphysical and kinematic properties of tropical convection. In addition, the long-term observations from this network will contribute in establishing a regional lightning climatological data base, supplementing other data bases in Brazil that already exist or may soon be implemented. Analytic inversion algorithms developed at NASA/Marshall Space Flight Center (MSFC) are now being applied to the Rondonian ALDF lightning observations to obtain site error corrections and improved location retrievals. The processing methodology and the initial results from an analysis of the first 6 months of network operations will be presented.

Blakeslee, Rich↗
NASA NTRS2007

Chromosome Aberrations in Human Epithelial Cells Exposed Los Alamos High-Energy Secondary Neutrons: M-BAND Analysis

High-energy secondary neutrons, produced by the interaction of galactic cosmic rays (GCR) with the atmosphere, spacecraft structure and planetary surfaces, contribute a significant fraction to the dose equivalent radiation measurement in crew members and passengers of commercial aviation travel as well as astronauts in space missions. The Los Alamos Nuclear Science Center (LANSCE) neutron facility's 30L beam line (4FP30L-A/ICE House) is known to generate neutrons that simulate the secondary neutron spectrum of the Earth's atmosphere at high altitude. The neutron spectrum is also similar to that measured onboard spacecrafts like the MIR and the International Space Station (ISS). To evaluate the biological damage, we exposed human epithelial cells in vitro to the LANSCE neutron beams with an entrance dose rate of 2.5 cGy/hr, and studied the induction of chromosome aberrations that were identified with multicolor-banding in situ hybridization (mBAND) technique. With this technique, individually painted chromosomal bands on one chromosome allowed the identification of inter-chromosomal aberrations (translocation to unpainted chromosomes) and intra-chromosomal aberrations (inversions and deletions within a single painted chromosome). Compared to our previous results with gamma-rays and 600 MeV/nucleon Fe ions of high dose rate at NSRL (NASA Space Radiation Laboratory at Brookhaven National Laboratory), the neutron data from the LANSCE experiments showed significantly higher frequency of chromosome aberrations. However, detailed analysis of the inversion type revealed that all of the three radiation types in the study induced a low incidence of simple inversions. Most of the inversions in gamma-ray irradiated samples were accompanied by other types of intrachromosomal aberrations but few inversions were accompanied by interchromosomal aberrations. In contrast, neutrons and Fe ions induced a significant fraction of inversions that involved complex rearrangements of both inter- and intrachromosome exchanges. The distribution of damage sites on chromosome 3 was also compared for different radiation types. The breakpoints were randomly localized on chromosome 3 with neutrons and Fe ions exposure, whereas non-random distribution with clustering breakpoints was observed with gamma-rays exposure. The specific fingerprint of neutron radiations on chromosomal aberrations will be discussed.

Hada, M.↗
DOE OSTI2017

Final Report: Quantification of Uncertainty in Extreme Scale Computations (QUEST)

QUEST (\url{www.quest-scidac.org}) is a SciDAC Institute that is focused on uncertainty quantification (UQ) in large-scale scientific computations. Our goals are to (1) advance the state of the art in UQ mathematics, algorithms, and software; and (2) provide modeling, algorithmic, and general UQ expertise, together with software tools, to other SciDAC projects, thereby enabling and guiding a broad range of UQ activities in their respective contexts. QUEST is a collaboration among six institutions (Sandia National Laboratories, Los Alamos National Laboratory, the University of Southern California, Massachusetts Institute of Technology, the University of Texas at Austin, and Duke University) with a history of joint UQ research. Our vision encompasses all aspects of UQ in leadership-class computing. This includes the well-founded setup of UQ problems; characterization of the input space given available data/information; local and global sensitivity analysis; adaptive dimensionality and order reduction; forward and inverse propagation of uncertainty; handling of application code failures, missing data, and hardware/software fault tolerance; and model inadequacy, comparison, validation, selection, and averaging. The nature of the UQ problem requires the seamless combination of data, models, and information across this landscape in a manner that provides a self-consistent quantification of requisite uncertainties in predictions from computational models. Accordingly, our UQ methods and tools span an interdisciplinary space across applied math, information theory, and statistics. The MIT QUEST effort centers on statistical inference and methods for surrogate or reduced-order modeling. MIT personnel have been responsible for the development of adaptive sampling methods, methods for approximating computationally intensive models, and software for both forward uncertainty propagation and statistical inverse problems. A key software product of the MIT QUEST effort is the MIT Uncertainty Quantification library, called MUQ (\url{muq.mit.edu}).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Information theory optimization of signals from small-angle scattering measurements

Small-angle X-ray scattering (SAXS) of particles in solution informs on the conformational states and assemblies of biological macromolecules (bioSAXS) outside of cryo- and solid-state conditions. In bioSAXS, the SAXS measurement under dilute conditions is resolution limited, and through an inverse Fourier transform, the measured SAXS intensities directly relate to the physical space occupied by the particles via the P (r)-distribution. Yet, this inverse transform of SAXS data has been historically cast as an ill-posed, ill-conditioned problem requiring an indirect approach. Here, we show that through the applications of matrix and information theories, the inverse transform of SAXS intensity data is a well-conditioned problem. The so-called ill-conditioning of the inverse problem is directly related to the Shannon number. By exploiting the oversampling enabled by modern detectors, a direct inverse Fourier transform of the SAXS data is possible, provided the recovered information does not exceed the Shannon number. The Shannon limit corresponds to the maximum number of significant singular values that can be recovered in a SAXS experiment, suggesting this relationship is a fundamental property of band-limited inverse integral transform problems. This correspondence reduces the complexity of the inverse problem to the Shannon limit and maximum dimension. We propose a hybrid scoring function using an information theory framework that assesses both the quality of the model-data fit as well as the quality of the recovered P (r)-distribution. The hybrid score utilizes the Akaike information criteria and Durbin-Watson statistic that considers parameter-model complexity, i.e., degrees of freedom, and the randomness of the model-data residuals. The described tests and findings extend the boundaries for bioSAXS by completing the information theory formalism initiated by Peter B. Moore to enable a quantitative measure of resolution in SAXS, robustly determine maximum dimension, and more precisely define the best parameter model appropriately representing the observed scattering data.

Rambo, Robert P. [Science and Technology Facilitie↗
NASA NTRS1994

Propagation characteristics of 20/30 GHz links with a 40 deg masking angle

An effective means of reducing Ka-band propagation loss is the use of high elevation angle paths, i.e., a large masking angle, between earth stations and the space platform. Experimental data have shown that the signal loss associated with most atmospheric effects is inversely proportional to sin(theta), where theta denotes the path elevation angle. A large masking angle and a generous link margin are the primary tools used in the Teledesic Corporation network to minimize atmospheric-related signal outages. This report documents the results of a study sponsored by Teledesic Corporation to characterize the effect of radiowave propagation on Teledesic's links. The recent Olympus campaign in Europe and the U.S. has provided new information that is not included. Therefore, CCIR recommendations and NASA Propagation Handbook models constitute the base of this study, and, when applicable, data from other sources have been used to improve the predictions. Furthermore, attention has been given to data from the Olympus campaign. The effects investigated during this study include gas, rain, fog, sand, and cloud attenuation; diversity gain; scintillation; and depolarization.

Davarian, Faramaz↗
DOE OSTI2014

New analysis indicates no thermal inversion in the atmosphere of HD 209458b

An important focus of exoplanet research is the determination of the atmospheric temperature structure of strongly irradiated gas giant planets, or hot Jupiters. HD 209458b is the prototypical exoplanet for atmospheric thermal inversions, but this assertion does not take into account recently obtained data or newer data reduction techniques. We reexamine this claim by investigating all publicly available Spitzer Space Telescope secondary-eclipse photometric data of HD 209458b and performing a self-consistent analysis. We employ data reduction techniques that minimize stellar centroid variations, apply sophisticated models to known Spitzer systematics, and account for time-correlated noise in the data. We derive new secondary-eclipse depths of 0.119% ± 0.007%, 0.123% ± 0.006%, 0.134% ± 0.035%, and 0.215% ± 0.008% in the 3.6, 4.5, 5.8, and 8.0 μm bandpasses, respectively. We feed these results into a Bayesian atmospheric retrieval analysis and determine that it is unnecessary to invoke a thermal inversion to explain our secondary-eclipse depths. The data are well fitted by a temperature model that decreases monotonically between pressure levels of 1 and 0.01 bars. We conclude that there is no evidence for a thermal inversion in the atmosphere of HD 209458b.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Inferring Stochastic Rates from Heterogeneous Snapshots of Particle Positions

Many imaging techniques for biological systems—like fixation of cells coupled with fluorescence microscopy—provide sharp spatial resolution in reporting locations of individuals at a single moment in time but also destroy the dynamics they intend to capture. In this study, these snapshot observations contain no information about individual trajectories, but still encode information about movement and demographic dynamics, especially when combined with a well-motivated biophysical model. The relationship between spatially evolving populations and single-moment representations of their collective locations is well-established with partial differential equations (PDEs) and their inverse problems. However, experimental data is commonly a set of locations whose number is insufficient to approximate a continuous-in-space PDE solution. Here, motivated by popular subcellular imaging data of gene expression, we embrace the stochastic nature of the data and investigate the mathematical foundations of parametrically inferring demographic rates from snapshots of particles undergoing birth, diffusion, and death in a nuclear or cellular domain. Toward inference, we rigorously derive a connection between individual particle paths and their presentation as a Poisson spatial process. Using this framework, we investigate the properties of the resulting inverse problem and study factors that affect quality of inference. One pervasive feature of this experimental regime is the presence of cell-to-cell heterogeneity. Rather than being a hindrance, we show that cell-to-cell geometric heterogeneity can increase the quality of inference on dynamics for certain parameter regimes. Altogether, the results serve as a basis for more detailed investigations of subcellular spatial patterns of RNA molecules and other stochastically evolving populations that can only be observed for single instants in their time evolution.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Fracture Diagnostics Using Low Frequency Electromagnetic Induction and Electrically Conductive Proppants

The monitoring and diagnostics of induced fractures are important for the real-time performance evaluation of hydraulic fracturing operations. Previous electromagnetic (EM) based studies show that single backbone tri-axial induction logging tools are promising candidates for real-time monitoring and diagnosis of fractures in open-hole wells. To support the development of field deployable tools, the concept must be tested in experiments, in a controllable environment, before it is tested under field-like conditions. To this end, we have developed numerical tools which can simulate any wellbore environment while logging hydraulic fractures with the induction tool. We have designed and built a prototype induction tool and performed two sets of tests to compare with numerical simulation results. The computational and experimental setup consists of tri-axial transmitter- and receiver-coils in co-axial, co-planar and cross-polarized configurations. Both lab and shallow earth measurements are shown to be in good agreement with simulations for all examined cases. The average relative and maximum discrepancies of the measured signals from the simulated ones were lower than 3% and 10%, respectively. With the prototype tool, strong signals sensitive to the fracture’s surface area and dip-angle were measured in co-axial coil configuration, while weaker signals sensitive to the fracture’s aspect ratio were observed in the co-planar configuration. Cross-polarized signals are also shown to be strong and sensitive to the fracture’s dip. Lastly, we resolved the detectable components of the signal tensor to obtain parameters of simplified fracture geometries. The inversion algorithm, a derivative free directional search model, uses an objective function defined as a combination of co-axial and cross-polarized signals from different tool spacings to provide a well behaved global minimum. The robustness of inversion algorithm is tested on synthetic data for single cluster fractures in homogeneous and heterogeneous background electrical conductivity. All the effective model parameters for different cases, fracture conductivity (width), propped area (length) and dip-angle, are shown to be recovered with sufficient accuracy. We also evaluated the effect of multiple neighboring fractures and suggested a multi-cluster inversion algorithm that can accurately recover the proppant distribution in each fracture. Based on these results we provide a downhole tool design, with detailed specifications, that can effectively recover far-field proppant distribution in hydraulic fractures.

02 PETROLEUM↗
NASA NTRS2004

Daytime Cloud Property Retrievals Over the Arctic from Multispectral MODIS Data

Improving climate model predictions over Earth's polar regions requires a complete understanding of polar clouds properties. Passive satellite remote sensing techniques can be used to retrieve macro and microphysical properties of polar cloud systems. However, over the Arctic, there is minimal contrast between clouds and the background snow surface observed in satellite data, especially for visible wavelengths. This makes it difficult to identify clouds and retrieve their properties from space. Variable snow and ice cover, temperature inversions, and the predominance of mixed-phase clouds further complicate cloud property identification. For this study, the operational Clouds and the Earth s Radiant Energy System (CERES) cloud mask is first used to discriminate clouds from the background surface in Terra Moderate Resolution Imaging Spectroradiometer (MODIS) data. A solar-infrared infrared nearinfrared technique (SINT) first used by Platnick et al. (2001) is used here to retrieve cloud properties over snow and ice covered regions.

Spangenberg, Douglas A.↗
DOE OSTI2022

Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian

This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Denoising diffusion algorithm for inverse design of microstructures with fine-tuned nonlinear material properties

Here we introduce a denoising diffusion algorithm to discover microstructures with nonlinear fine-tuned properties. Denoising diffusion probabilistic models are generative models that use diffusion-based dynamics to gradually denoise images and generate realistic synthetic samples. By learning the reverse of a Markov diffusion process, we design an artificial intelligence to efficiently manipulate the topology of microstructures to generate a massive number of prototypes that exhibit constitutive responses sufficiently close to designated nonlinear constitutive behaviors. To identify the subset of microcstructures with sufficiently precise fine-tuned properties, a convolutional neural network surrogate is trained to replace high-fidelity finite element simulations to filter out prototypes outside the admissible range. Results of this study indicate that the denoising diffusion process is capable of creating microstructures of fine-tuned nonlinear material properties within the latent space of the training data. More importantly, this denoising diffusion algorithm can be easily extended to incorporate additional topological and geometric modifications by introducing high-dimensional structures embedded in the latent space. Numerical experiments are conducted on the open-source mechanical MNIST data set (Lejeune, 2020). Consequently, this algorithm is not only capable of performing inverse design of nonlinear effective media, but also learns the nonlinear structure–property map to quantitatively understand the multiscale interplay among the geometry, topology, and their effective macroscopic properties.

42 ENGINEERING↗