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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

PolyID™ (Polymer Inverse Design) [SWR-21-98]

PolyID™ provides a framework for building, training, and predicting polymer properties using graph neural networks. The codes leverages Neural Fingerprint (nfp) (See DOE Code ID 22185) for building tensorflow-based message-passing neural networks, and Monomers to Polymers (m2p) (See DOE Code ID 44795) for building polymer structures. To understand and use the pipeline, the following examples have been provided: Building polymer structures: examples/example_generate_polymer_structures.ipynb Checking domain of validity: examples/example_determine_domain-of-validity.ipynb Training a graph neural network: examples/example_generate_and_train_models.ipynb Predicting with the trained model: examples/example_predict_with_trained_models.ipynb

Wilson, Nolan↗
DOE OSTI2022

A combined experimental and numerical approach that eliminates the non-uniqueness associated with the Johnson-Cook parameters obtained using inverse methods

Abstract Johnson-Cook constitutive model is a commonly used material model for machining simulations. The model includes five parameters that capture the initial yield stress, strain-hardening, strain-rate hardening, and thermal softening behavior of the material. These parameters are difficult to determine using experiments since the conditions observed during machining (such as high strain-rates of the order of $$10^5$$ 10 5 /sec - $$10^6$$ 10 6 /sec) are challenging to recreate in the laboratory. To address this problem, several researchers have recently proposed inverse approaches where a combination of experiments and analytical models are used to predict the Johnson-Cook parameters. The errors between the measured cutting forces, chip thicknesses and temperatures and those predicted by analytical models are minimized and the parameters are determined. In this work, it is shown that only two of the five Johnson-Cook parameters can be determined uniquely using inverse approaches. Two different algorithms, namely, Adaptive Memory Programming for Global Optimization (AMPGO) and Particle Swarm Optimization (PSO), are used for this purpose. The extended Oxley’s model is used as the analytical tool for optimization. For determining a parameter’s value, a large range for each parameter is provided as an input to the algorithms. The algorithms converge to several different sets of values for the five Johnson-Cook parameters when all the five parameters are considered as unknown in the optimization algorithm. All of these sets, however, yield the same chip shape and cutting forces in FEM simulations. Further analyses show that only the strain-rate and thermal softening parameters can be determined uniquely and the three parameters present in the strain-hardening term of the Johnson-Cook model cannot be determined uniquely using the inverse method. A combined experimental and numerical approach is proposed to eliminate this determine all parameters uniquely.

42 ENGINEERING↗
DOE OSTI2024

Medium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids

Here, we analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of activated dynamics in metastable liquids to establish that the predicted inter-relationships between the alpha relaxation time, local cage and collective elastic barriers, dynamic localization length, and shear modulus are causally related within the theory to the medium range order (MRO) static correlation length. The latter grows exponentially with density for metastable hard sphere fluids and as a nonuniversal inverse power law with temperature for supercooled liquids under isobaric conditions. The physical origin of predicted connections between the alpha time and other metrics of cage order and the thermodynamic inverse dimensionless compressibility is fully established. It is discovered that although kinetic constraints from the real space first coordination shell are important for the alpha time, they are of secondary importance compared to the consequences of the more universal MRO correlations in both the modestly and deeply metastable regimes. This understanding sheds new light on the theoretical basis for, and prior successes of, the predictive mapping of chemically complex thermal liquids to effective hard sphere fluids based on matching their dimensionless compressibilities, a scheme we call “complexity reduction”. In essence, the latter is equivalent to the physical requirement that the thermal liquid MRO correlation equals that of its effective hard sphere analog. The mapping alone is shown to provide a remarkable level of quantitative predictive power for the glass transition temperature T g of 21 molecular and polymer liquids. Predictions for the chemically specific absolute magnitude and growth with cooling of the MRO correlation length are obtained and lie in the window of 2–6 nm at T g . Dynamic heterogeneity, elastic facilitation, and beyond pair structure issues are briefly discussed. Future opportunities to theoretically analyze the equilibrated deep glass regime are outlined.

cancer↗
DOE OSTI2021

Underestimated marine stratocumulus cloud feedback associated with overly active deep convection in models

Cloud feedback remains the largest source of uncertainty in equilibrium climate sensitivity (ECS). Many studies have attempted to narrow uncertainties in cloud feedback and ECS by proposing observable metrics with high skill at predicting future climate, referred to as emergent constraints. These constraints are often associated with clouds, convection, and circulation, and are interrelated. However, physical explanations for these connections remain unclear. Here, we propose a new mechanism relating convection and clouds across multiple climate models. Some models show overly active deep convection on daily timescales in the subtropical low cloud regions, which contributes to weaker subsidence inversion and smaller amounts of low-level clouds. Such models predict smaller shortwave (SW) cloud feedback. Using precipitation frequency in these regions as an emergent constraint, encapsulating this mechanism, models with lower SW cloud feedback (<0.50 W m -2 °C - 1) are found to exhibit erroneously frequent convection. Our results suggest that further improvements in understanding and better modeling of cloud and convective systems are necessary for accurate climate predictions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

A review of the kinetic detail required for accurate predictions of normal shock waves

Several aspects of the kinetic models used in the collision phase of Monte Carlo direct simulations have been studied. Accurate molecular velocity distribution function predictions require a significantly increased number of computational cells in one maximum slope shock thickness, compared to predictions of macroscopic properties. The shape of the highly repulsive portion of the interatomic potential for argon is not well modeled by conventional interatomic potentials; this portion of the potential controls high Mach number shock thickness predictions, indicating that the specification of the energetic repulsive portion of interatomic or intermolecular potentials must be chosen with care for correct modeling of nonequilibrium flows at high temperatures. It has been shown for inverse power potentials that the assumption of variable hard sphere scattering provides accurate predictions of the macroscopic properties in shock waves, by comparison with simulations in which differential scattering is employed in the collision phase. On the other hand, velocity distribution functions are not well predicted by the variable hard sphere scattering model for softer potentials at higher Mach numbers.

Muntz, E. P.↗
DOE OSTI2023

Machine learning-based inversion for acoustic impedance with large synthetic training data: Workflow and data characterization

Where wells are sparse or training data are difficult to label with high-quality wireline-derived impedance logs, machine learning (ML)-based inversion of acoustic impedance typically depends on small training data sets, leading to biased prediction. We have advanced a novel workflow that applies large synthetic seismic training data to reduce facies-related bias. Using a geologically realistic model as the truth model, we randomly select sparse seed wells to perform sequential Gaussian simulation (SGS) for impedance models of the same geometry and simulate facies variability. We implement random forest regression on 30 features extracted from the synthetic volume. We observe that more seed wells tend to reduce facies-induced bias by sampling more types of facies, resulting in a better prediction. We then focus on the responses of SGS models to facies changes, the number of seed wells necessary for a useful synthetic model, and how much a synthetic model can help ML-based inversion. Here, we observe that the SGS synthetic training model outperforms well-direct training in general. For modeled clastic shore-zone systems in Miocene Gulf of Mexico, two or more seed wells are necessary for a significant reduction of root-mean-square error and outliners, and improvement of facies imaging. In a field-data test, we apply a similar workflow to quantitatively predict acoustic impedance, which is then converted to a sand-volume map at a high-frequency sequence (10–100 m), revealing detailed facies and sandstone patterns. Such results are valuable in many geologic and engineering applications, such as hydrocarbon and CO 2 reservoir prospecting, reserve estimation, simulation, etc.

3D seismic↗
DOE OSTI2022

Forward and inverse modeling of fault transmissibility in subsurface flows

Characterizing physical properties of faults, such as their transmissibility, is crucial for performing predictive numerical simulation of subsurface flows, such as those encountered in petroleum engineering and remediation of subsurface contamination. Here, this paper provides a complete investigation of the inverse problem for fault transmissibility in subsurface flow models, under appropriate assumptions on fault structure. In particular, the following aspects are considered: 1) fault modeling and well-posedness of the forward problem; 2) finite element (FEM) discretizations of the forward problem and their rigorous a priori convergence analysis; 3) Well-posedness of the Bayesian inverse problem, FEM discretization of the infinite dimensional Bayesian inverse formulation, and its rigorous a priori analysis. Moreover, computation of the maximum a posteriori (MAP) point via fast inexact Newton-conjugate gradient optimization and a Laplace approximation of the Bayesian posterior are also presented. Numerical results illustrate the use of the proposed fault model in forward and inverse problems for subsurface flows in two dimensional domains with multiple faults.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Inverse Design of Two-Dimensional Airfoils Using Conditional Generative Models and Surrogate Log-Likelihoods

Abstract This paper shows how to use conditional generative models in two-dimensional (2D) airfoil optimization to probabilistically predict good initialization points within the vicinity of the optima given the input boundary conditions, thus warm starting and accelerating further optimization. We accommodate the possibility of multiple optimal designs corresponding to the same input boundary condition and take this inversion ambiguity into account when designing our prediction framework. To this end, we first employ the conditional formulation of our previous work BézierGAN–Conditional BézierGAN (CBGAN)—as a baseline, then introduce its sibling conditional entropic BézierGAN (CEBGAN), which is based on optimal transport regularized with entropy. Compared with CBGAN, CEBGAN overcomes mode collapse plaguing conventional GANs, improves the average lift-drag (Cl/Cd) efficiency of airfoil predictions from 80.8% of the optimal value to 95.8%, and meanwhile accelerates the training process by 30.7%. Furthermore, we investigate the unique ability of CEBGAN to produce a log-likelihood lower bound that may help select generated samples of higher performance (e.g., aerodynamic performance). In addition, we provide insights into the performance differences between these two models with low-dimensional toy problems and visualizations. These results and the probabilistic formulation of this inverse problem justify the extension of our GAN-based inverse design paradigm to other inverse design problems or broader inverse problems.

Engineering↗
NASA NTRS2013

Two Distinct Roles of Atlantic SSTs in ENSO Variability: North Tropical Atlantic SST and Atlantic Nino

Two distinct roles of the Atlantic sea surface temperatures (SSTs), namely, the North Tropical Atlantic (NTA) SST and the Atlantic Nino, on the El Nino-Southern Oscillation (ENSO) variability are investigated using the observational data from 1980 to 2010 and coupled model experiments. It appears that the NTA SST and the Atlantic Nino can be used as two independent predictors for predicting the development of ENSO events in the following season. Furthermore, they are likely to be linked to different types of El Nino events. Specifically, the NTA SST cooling during February, March, and April contributes to the central Pacific warming at the subsequent winter season, while the negative Atlantic Nino event during June, July, and August contributes to enhancing the eastern Pacific warming. The coupled model experiments support these results. With the aid of a lagged inverse relationship, the statistical forecast using two Atlantic indices can successfully predict various ENSO indices.

Atlantic Nino↗
DOE OSTI2025

Preliminary Results on Bayesian Inverse UQ for OECD/NEA WPNCS Subgroup 14 Benchmark Exercise for Error Recovery and Experimental Coverage

The Organization for Economic Cooperation and Development (OECD) Working Party on Nucelar Criticality Safety (WPNCS) has proposed a benchmark exercise representative of neutronic behavior in criticality experiments. Here, the goal is to develop confidence in data assimilation techniques used to adjust nuclear data. Participants are given synthetic experimental models with associated measured data and asked to estimate the model parameters given the model and measurements as well as provide predictions for separate application models. In this work, we performed data assimilation using Bayesian inverse Uncertainty Quantification (UQ) with machine learning surrogate models to produce posterior parameter distributions for the requested parameters and posterior predictive distributions for the requested responses. Several experimental models are shown to insufficiently inform the posterior parameter distributions for the applications involved. However, given sufficient experimental data, posterior parameter estimates yielded reduced uncertainty in the response predictions of interest while covering the experimental data.

Bayesian Inference↗
NASA NTRS1985

Predictions of transonic separated flow with an eddy-viscosity/Reynolds-shear-stress closure model

In previous work, a new turbulence-closure model was specifically developed for two-dimensional turbulent boundary layers subjected to strong, adverse-pressure gradients and the attendant separation. This closure model was shown to perform well, but the inverse, boundary-layer calculations used in evaluating the model were not truly predictive since the mass-flux parameter distribution obtained from the experimental data had to be specified. The objective of this study was to evaluate this closure model for a series of strong, transonic, inviscid-viscous interactions with varying degrees of separation using a fully predictive calculation method based on the Reynolds-averaged, Navier-Stokes equations. Calculated results are compared with experimental results and are shown to be in excellent agreement, even for the interactions with massive separation. This closure model has the very favorable property of requiring little more computational effort than equilibrium, algebraic models.

Johnson, D. A.↗
NASA NTRS1988

Numerical prediction of flow in slender vortices

The slender vortex approximation was investigated using the Navier-Stokes equations written in cylindrical coordinates. It is shown that, for free vortices without external pressure gradient, the breakdown length is proportional to the Reynolds number. For free vortices with adverse pressure gradients, the breakdown length is inversely proportional to the value of its gradient. For low Reynolds numbers, the predictions of the simplified system agreed well with the ones obtained from solutions of the full Navier-Stokes equations, whereas for high Reynolds numbers, the flow became quite sensitive to pressure fluctuations; it was found that the failure of the slender vortex equations corresponded to the critical condition as identified by Benjamin (1962) for inviscid flows. The predictions obtained from the approximating system were compared with available experimental results. For low swirl, a good agreement was obtained; for high swirl, on the other hand, upstream effects on the pressure gradient produced by the breakdown bubble caused poor agreement.

Reyna, Luis G.↗
DOE OSTI2021

Consensus Equilibrium for Subsurface Delineation

Heterogeneity and insufficient site characterization limit our knowledge of the subsurface. Inversion techniques, which minimize the mismatch between observations and model predictions, have become an essential tool of subsurface characterization. Most optimization-based approaches fail to incorporate various implicit priors and capture the geological complexity. We overcome these limitations by deploying the plug-and-play and consensus equilibrium (CE) strategies, which provide a flexible framework for image reconstruction. Our CE methodology for spatial delineation of geologic formations consists of an image denoiser and a variational auto-encoder (deep learning-based emulator). The former ameliorates the reconstruction noise, yielding well-defined geological structures; its mathematical equivalence with the proximal operator allows the deployment of advanced denoisers (e.g., CNN-based denoiser) that do not correspond to a regularization objective. The latter defines a geology prior that imposes a geological constraint, for example, continuity and shape of geological features, onto the reconstructed image. Here, we conduct a series of numerical experiments dealing with transient two-dimensional flow driven by a pumping well and natural hydraulic head gradient. They demonstrate the CE framework's ability to delineate, both probabilistically and deterministically, complex subsurface environments with sufficient quality.

42 ENGINEERING↗
DOE OSTI2024

Thinking Bayesian for plasma physicists

Bayesian statistics offers a powerful technique for plasma physicists to infer knowledge from the heterogeneous data types encountered. To explain this power, a simple example, Gaussian Process Regression, and the application of Bayesian statistics to inverse problems are explained. The likelihood is the key distribution because it contains the data model, or theoretic predictions, of the desired quantities. By using prior knowledge, the distribution of the inferred quantities of interest based on the data given can be inferred. Because it is a distribution of inferred quantities given the data and not a single prediction, uncertainty quantification is a natural consequence of Bayesian statistics. The benefits of machine learning in developing surrogate models for solving inverse problems are discussed, as well as progress in quantitatively understanding the errors that such a model introduces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1999

Measuring Greenland Ice Mass Variation With Gravity Recovery and the Climate Experiment Gravity and GPS

The response of the Greenland ice sheet to climate change could significantly alter sea level. The ice sheet was much thicker at the last glacial maximum. To gain insight into the global change process and the future trend, it is important to evaluate the ice mass variation as a function of time and space. The Gravity Recovery and Climate Experiment (GRACE) mission to fly in 2001 for 5 years will measure gravity changes associated with the current ice variation and the solid earth's response to past variations. Our objective is to assess the separability of different change sources, accuracy and resolution in the mass variation determination by the new gravity data and possible Global Positioning System (GPS) bedrock uplift measurements. We use a reference parameter state that follows a dynamic ice model for current mass variation and a variant of the Tushingham and Peltier ICE-3G deglaciation model for historical deglaciation. The current linear trend is also assumed to have started 5 kyr ago. The Earth model is fixed as preliminary reference Earth model (PREM) with four viscoelastic layers. A discrete Bayesian inverse algorithm is developed employing an isotropic Gaussian a priori covariance function over the ice sheet and time. We use data noise predicted by the University of Texas and JPL for major GRACE error sources. A 2 mm/yr uplift uncertainty is assumed for GPS occupation time of 5 years. We then carry out covariance analysis and inverse simulation using GRACE geoid coefficients up to degree 180 in conjunction with a number of GPS uplift rates. Present-day ice mass variation and historical deglaciation are solved simultaneously over 146 grids of roughly 110 km x 110 km and with 6 time increments of 3 kyr each, along with a common starting epoch of the current trend. For present-day ice thickness change, the covariance analysis using GRACE geoid data alone results in a root mean square (RMS) posterior root variance of 2.6 cm/yr, with fairly large a priori uncertainties in the parameters and a Gaussian correlation length of 350 km. Simulated inverse can successfully recover most features in the reference present-day change. The RMS difference between them over the grids is 2.8 cm/yr. The RMS difference becomes 1.1 cm/yr when both are averaged with a half Gaussian wavelength of 150 km. With a fixed Earth model, GRACE alone can separate the geoid signals due to past and current load fairly well. Shown are the reference geoid signatures of direct and elastic effects of the current trend, the viscoelastic effect of the same trend starting from 5 kyr ago, the Post Glacial Rebound (PGR), and the predicted GRACE geoid error. The difference between the reference and inverse modeled total viscoelastic signatures is also shown. Although past and current ice mass variations are allowed the same spatial scale, their geoid signals have different spatial patterns. GPS data can contribute to the ice mass determination as well. Additional information is contained in the original.

Wu, Xiao-Ping↗
DOE OSTI2024

Challenges of measuring spin Seebeck noise

Just as electronic shot noise in driven conductors results from the granularity of charge and the statistical variation in the arrival times of charge carriers, there are predictions for fundamental noise in magnon currents due to angular momentum being carried by discrete excitations. The inverse spin Hall effect as a transduction mechanism to convert spin current into charge current raises the prospect of experimental investigations of such magnon shot noise. Spin Seebeck effect measurements have demonstrated the electrical detection of thermally driven magnon currents and have been suggested as an avenue for accessing spin current fluctuations. Using spin Seebeck structures made from yttrium iron garnet on gadolinium gallium garnet, we demonstrate the technical challenges inherent in such noise measurements. While there is a small increase in voltage noise in the inverse spin Hall detector at low temperatures associated with adding a magnetic field, the dependence on field orientation implies that this is not due to magnon shot noise. We describe theoretical predictions for the expected magnitude of magnon shot noise, highlighting ambiguities that exist. Further, we show that magnon shot noise detection through the standard inverse spin Hall approach is likely impossible due to geometric factors. Implications for future attempts to measure magnon shot noise are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Goal-oriented real-time Bayesian inference for linear autonomous dynamical systems with application to digital twins for tsunami early warning

We present a goal-oriented framework for constructing digital twins with the following properties: (1) they employ discretizations of high-fidelity partial differential equation (PDE) models governed by autonomous dynamical systems, leading to large-scale forward problems; (2) they solve a linear inverse problem to assimilate observational data to infer uncertain model components followed by a forward prediction of the evolving dynamics; and (3) the entire end-to-end, data-to-inference-to-prediction computation is carried out without approximation and in real time through a Bayesian framework that rigorously accounts for uncertainties. Several challenges must be overcome to realize this framework, including the large scale of the forward problem, the high dimensionality of the parameter space, and for a class of problems including those we target, the slow decay of the singular values of the parameter-to-observable map. Here we introduce a methodology to overcome these challenges by exploiting the autonomous structure of the forward model to decompose the solution of the inverse problem into a one-time-only offline phase in which the PDE model is solved a limited number of times (equal to the number of sensors), and an online phase that maps well onto GPUs and computes the parameter inference and prediction of quantities of interest in real time, given observational data. Our ultimate goal is to apply this framework to construct digital twins for subduction zones, including Cascadia, to provide early warning for tsunamis generated by megathrust earthquakes. To this end, we demonstrate how our methodology can be used to employ seafloor pressure observations, along with the coupled acoustic–gravity wave equations, to infer the earthquake-induced spatiotemporal seafloor motion (discretized with $\mathscr{O}$ (10 9 ) parameters) and forward predict the tsunami propagation. We present results of an end-to-end inference, prediction, and uncertainty quantification for a representative test problem with $\mathscr{O}$ (10 8 ) inversion parameters for which goal-oriented Bayesian inference is accomplished exactly and in real time, that is, in a matter of seconds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Reinforcement learning based automated history matching for improved hydrocarbon production forecast

History matching aims to find a numerical reservoir model that can be used to predict the reservoir performance. An engineer and model calibration (data inversion) method are required to adjust various parameters/properties of the numerical model in order to match the reservoir production history. In this study, we develop deep neural networks within the reinforcement learning framework to achieve automated history matching that will reduce engineers’ efforts, human bias, automatically and intelligently explore the parameter space, and remove the need of large set of labeled training data. To that end, a fast-marching-based reservoir simulator is encapsulated as an environment for the proposed reinforcement learning. The deep neural-network-based learning agent interacts with the reservoir simulator within reinforcement learning framework to achieve the automated history matching. Reinforcement learning techniques, such as discrete Deep Q Network and continuous Deep Deterministic Policy Gradients, are used toth, used to train the learning agents. The continuous actions enable the Deep Deterministic Policy Gradients to explore more states at each iteration in a a learning episode; consequently, a better history matching is achieved using this algorithm as compared to Deep Q Network. For simplified dual-target composite reservoir models, the best history-matching performances of the discrete and continuous learning methods in terms of normalized root mean square errors are 0.0447 and 0.0038, respectively. Furthermore, our study shows that continuous action space achieved by the deep deterministic policy gradient drastically outperforms deep Q network.

42 ENGINEERING↗