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At least 559 records · Page 31

Digital Rock Studies of Tight Porous Media

This technical report summarizes some recently developed approaches to studies of rock properties at a pore scale. Digital rock approach is complementary to laboratory and field studies. It can be especially helpful in situations where experimental data are uncertain, or are difficult or impossible to obtain. Digitized binary images of the pore geometries of natural rocks obtained by different imaging techniques are the input data. Computer-generated models of natural rocks can be used instead of images in a case where microtomography data are unavailable, or the resolution of the tools is insufficient to adequately characterize the features of interest. Simulations of creeping viscous flow in pores produce estimates of Darcy permeability. Maximal Inscribed Spheres calculations estimate two-phase fluid distribution in capillary equilibrium. A combination of both produce relative permeability curves. Computer-generated rock models were employed to study two-phase properties of fractured rocks, or tight sands with slit-like pores, too narrow to be characterized with micro-tomography. Various scenarios can simulate different fluid displacement mechanisms, from piston-like drainage to liquid dropout at the dew point. A finite differences discretization of Stokes equation is developed to simulate flow in the pore space of natural rocks. The numerical schemes are capable to handle both no-slip and slippage flows. An upscaling procedure estimates the permeability by subsampling a large data set. Capillary equilibrium and capillary pressure curves are efficiently estimated with the method of maximal inscribed spheres both an arbitrary contact angle. The algorithms can handle gigobytes of data on a desktop workstation. Customized QuickHull algorithms model natural rocks. Capillary pressure curves evaluated from computer-generated images mimic those obtained for microtomography data.

54 ENVIRONMENTAL SCIENCES↗

3D_MolGNN_RL

3D-MolGNNRL, couples reinforcement learning (RL) to a deep generative model based on 3D-Scaffold to generate target candidates specific to a protein pocket building up atom by atom from the core scaffold. 3D-MolGNNRL provides an efficient way to optimize key features within a protein pocket using a parallel graph neural network model. The agent learns to build molecules in 3D space while optimizing the binding affinity, potency, and synthetic accessibility of the candidates generated for the SARS-CoV-2 Main protease

Kumar, Neeraj↗

From clutter to clarity: Emergent neural operators via questionnaire metrics

Real-world datasets in chemical engineering and bioengineering processes—such as those from catalytic reactors, multiphase flows, polymerization reactors, bioreactors, and clinical trials—can often be unlabeled or disorganized, rendering the training of existing supervised learning models ineffective at learning the underlying dynamics. To salvage these datasets for decision-making, we first seek to obtain clarity from the cluttered data. Here, we present a framework for developing “structural” generative models, discovering emergent equations, and constructing efficient emulators from scrambled datasets by integrating unsupervised organizational learning techniques (Questionnaires) with advanced deep learning architectures (Deep Hidden Physics Models and Deep Operator Networks). Our approach is demonstrated on two illustrative model systems: (a) a 1D advection–diffusion partial differential equation representing a winding underground pipe and (b) an ensemble of Stuart–Landau oscillators, an agent-based system of coupled ordinary differential equations. In both cases, we successfully reconstruct meaningful spatial, temporal, and parameter embeddings from scrambled data, enabling good predictions of system dynamics. As a result, we highlight the framework’s potential for broader applications, enabling data-driven system identification in fields with inherently disorganized or hidden parameter spaces.

42 ENGINEERING↗

Automatic mathematical modeling for real time simulation system

A methodology for automatic mathematical modeling and generating simulation models is described. The models will be verified by running in a test environment using standard profiles with the results compared against known results. The major objective is to create a user friendly environment for engineers to design, maintain, and verify their model and also automatically convert the mathematical model into conventional code for conventional computation. A demonstration program was designed for modeling the Space Shuttle Main Engine Simulation. It is written in LISP and MACSYMA and runs on a Symbolic 3670 Lisp Machine. The program provides a very friendly and well organized environment for engineers to build a knowledge base for base equations and general information. It contains an initial set of component process elements for the Space Shuttle Main Engine Simulation and a questionnaire that allows the engineer to answer a set of questions to specify a particular model. The system is then able to automatically generate the model and FORTRAN code. The future goal which is under construction is to download the FORTRAN code to VAX/VMS system for conventional computation. The SSME mathematical model will be verified in a test environment and the solution compared with the real data profile. The use of artificial intelligence techniques has shown that the process of the simulation modeling can be simplified.

Wang, Caroline↗

Quantum-Assisted Variational Segmentation for Image-to-Image Wildfire Detection Using Satellite Data

The quantum computing community has been searching for suitable applications to demonstrate the potential of near-term quantum devices. Quantum machine learning is a potential candidate, particularly using models that cannot be efficiently simulated with classical computers [1, 2]. This work focuses on a transition phase of quantum computers where the quantum machine learning model is still simulable classically but projected not to be simulable as the size of the model grows. Ultimately quantum computers may have advantages for high-dimensional real-world problems. Due to the limited number of qubits in current noisy intermediate-scale quantum (NISQ) devices, the direct application of quantum computers in high dimensional data is not feasible. To remedy this problem, an encoder-decoder architecture can be utilized. The encoder model would transform the high-dimensional data into a compact representation, to a level that small quantum computers can be used today (or in the near future), and the decoder would take the quantum processed outputs back to the high-dimensional space. Addressing the two challenges of quantum machine learning, this work investigates a hybrid supervised generative model with a quantum Ising Born machine embedded as the latent distribution. The model contains four main parts (Figure 1.a.): (1) a U-NET architecture responsible for learning segmentation flow, (2) a Prior network responsible for learning an encoded latent distribution of the input data, (3) a Born machine which represents the latent distribution, and (4) a Posterior network in charge of learning the joint encoded latent distribution of inputs and target data. The initial model, proposed by [3], is optimized by (1) maximizing the overlap of the prior and posterior latent distributions, and (2) minimizing the segmentation loss. The proposed model is designed to be investigated in a simulation environment applied to the real-world application of wildfire segmentation. Specifically, the model is designed to solve the patchy wildfire segmentations of Moderate Resolution Imaging Spectroradiometer (MODIS) by taking the MODIS observations and using Visible Infrared Imaging Radiometer Suite’s (VIIRS) consistent wildfire product as the target. The model solves patchy wildfire segmentations and provides insight into the epistemic errors sourced from model variation. The model utilizes the Born machine as a QUBO solver to represent the latent space as a Bernoulli distribution. The proposed configuration allows the variational segmentation model to leverage the true quantum probabilistic nature and derive a more expressive latent configuration, increasing the model performance in describing wildfire segmentations. The quantum probabilistic information of the Born machine is directly incorporated in the Kullback-Leibler divergence loss in the prior and posterior distributions, forcing the Bernoulli latent distribution to maximize the overlap of input and joint input-target distributions. The proposed model is then trained and compared with a baseline only consisting of direct Bernoulli latent distribution with no Born machine representing the latent space. The models are evaluated based on the segmentation metrics, such as precision, recall, intersect of union, with uncertainty boundaries accounting for the stochastic nature of the model. Our findings show that even in low latent-dimensional space (due to the limit in computational power of the classical quantum simulator), we are able to effectively capture the latent representation and hence the model performs better than the baseline. The findings are a projection for scaling the model into higher dimensional latent space with the Born machine surpassing the baseline performance. Figure 1. Sub-figure (a) demonstrates the architecture for the training phase. The model consists of a Prior and Posterior network that encode inputs and joint input-target data into compact representations, respectively. The Born machine represents the latent distribution, and the U-NET branch learns the segmentation patterns of the data. The stochasticity is introduced to the U-NET through its last layer to create meaningful but stochastic segmentations. Sub-figure (b) represents the inference phase where the model takes the stochastic behavior from the prior network and injects that into the U-NET. Each attempt of inference will generate different but similar segmentations from the same distribution of the wildfire event. REFERENCES [1] Coyle, B., Mills, D., Danos, V., & Kashefi, E. (2020). The Born supremacy: quantum advantage and training of an Ising Born machine. npj Quantum Information, 6(1), 1-11. [2] Liu, J. G., & Wang, L. (2018). Differentiable learning of quantum circuit born machines. Physical Review A, 98(6), 062324. [3] Kohl, S., Romera-Paredes, B., Meyer, C., De Fauw, J., Ledsam, J. R., Maier-Hein, K., ... & Ronneberger, O. (2018). A probabilistic u-net for segmentation of ambiguous images. Advances in neural information processing systems, 31.

quantum machine learning↗

DOLCE: A Model-Based Probabilistic Diffusion Framework for Limited-Angle CT Reconstruction

Limited-Angle Computed Tomography (LACT) is a non-destructive evaluation technique used in a variety of applications ranging from security to medicine. The limited angle coverage in LACT is often a dominant source of severe artifacts in the reconstructed images, making it a challenging inverse problem. We present DOLCE, a new deep model-based framework for LACT that uses a conditional diffusion model as an image prior. Diffusion models are a recent class of deep generative models that are relatively easy to train due to their implementation as image denoisers. DOLCE can form high-quality images from severely under-sampled data by integrating data-consistency updates with the sampling updates of a diffusion model, which is conditioned on the transformed limited-angle data. We show through extensive experimentation on several challenging real LACT datasets that, the same pre-trained DOLCE model achieves the SOTA performance on drastically different types of images. Additionally, we show that, unlike standard LACT reconstruction methods, DOLCE naturally enables the quantification of the reconstruction uncertainty by generating multiple samples consistent with the measured data.

Kim, Hyojin↗

Model metamers reveal divergent invariances between biological and artificial neural networks

Deep neural network models of sensory systems are often proposed to learn representational transformations with invariances like those in the brain. To reveal these invariances, we generated ‘model metamers’, stimuli whose activations within a model stage are matched to those of a natural stimulus. Metamers for state-of-the-art supervised and unsupervised neural network models of vision and audition were often completely unrecognizable to humans when generated from late model stages, suggesting differences between model and human invariances. Targeted model changes improved human recognizability of model metamers but did not eliminate the overall human–model discrepancy. The human recognizability of a model’s metamers was well predicted by their recognizability by other models, suggesting that models contain idiosyncratic invariances in addition to those required by the task. Metamer recognizability dissociated from both traditional brain-based benchmarks and adversarial vulnerability, revealing a distinct failure mode of existing sensory models and providing a complementary benchmark for model assessment.

59 BASIC BIOLOGICAL SCIENCES↗

Learning from Imperfections: Predicting Structure and Thermodynamics from Atomic Imaging of Fluctuations

In materials characterization, traditionally a single experimental sample is used to derive information about a single point in the composition space, while the imperfections, impurities, and stochastic details of material structure are deemed irrelevant or complicating factors in the analysis. Here we demonstrate that atomic-scale studies of a single nominal composition can provide information about microstructures and thermodynamic response over a finite area of chemical space. Using the principles of statistical inference, we develop a framework for incorporating structural fluctuations into statistical mechanical models and use it to solve the inverse problem of deriving effective interatomic interactions responsible for elemental segregation in a La 5/8 Ca 3/8 MnO 3 thin film. Here, the results are further analyzed by a variational autoencoder to detect anomalous behavior in the composition phase diagram. This study provides a framework for creating generative models from a combination of multiple experimental data and provides direct insight into the driving forces for cation segregation in manganites.

36 MATERIALS SCIENCE↗

Surface Modeling and Grid Generation of Orbital Sciences X34 Vehicle

The surface modeling and grid generation requirements, motivations, and methods used to develop Computational Fluid Dynamic volume grids for the X34-Phase 1 are presented. The requirements set forth by the Aerothermodynamics Branch at the NASA Langley Research Center serve as the basis for the final techniques used in the construction of all volume grids, including grids for parametric studies of the X34. The Integrated Computer Engineering and Manufacturing code for Computational Fluid Dynamics (ICEM/CFD), the Grid Generation code (GRIDGEN), the Three-Dimensional Multi-block Advanced Grid Generation System (3DMAGGS) code, and Volume Grid Manipulator (VGM) code are used to enable the necessary surface modeling, surface grid generation, volume grid generation, and grid alterations, respectively. All volume grids generated for the X34, as outlined in this paper, were used for CFD simulations within the Aerothermodynamics Branch.

Alter, Stephen J.↗

Integration of MHD load models with circuit representations the Z generator.

MHD models of imploding loads fielded on the Z accelerator are typically driven by reduced or simplified circuit representations of the generator. The performance of many of the imploding loads is critically dependent on the current and power delivered to them, so may be strongly influenced by the generators response to their implosion. Current losses diagnosed in the transmission lines approaching the load are further known to limit the energy delivery, while exhibiting some load dependence. Through comparing the convolute performance of a wide variety of short pulse Z loads we parameterize a convolute loss resistance applicable between different experiments. We incorporate this, and other current loss terms into a transmission line representation of the Z vacuum section. We then apply this model to study the current delivery to a wide variety of wire array and MagLif style liner loads.

Jennings, Christopher A.↗

Development and testing of coarse-grained models for ultrasonic simulations of cast austenitic stainless steel

Ultrasonic inspection of cast austenitic stainless steel (CASS) in the nuclear industry is particularly challenging because of sound field scatter and attenuation caused by the coarse-grained microstructure. Modeling and simulation are important tools in ultrasonic testing, as they can be used to help address key aspects of inspections, such as developing new probe designs, predicting inspection reliability, and testing phased-array focal laws. However, developing a useful and reliable CASS model is challenging due to the many grain interfaces and crystalline orientations that must be captured. We demonstrate a method of creating a realistic CASS model that is usable in CIVA, a commercially available modeling and simulation software platform. Using polished and chemically etched sections, we generate models of a coarse-grained equiaxed specimen and a columnar specimen. We also test an alternative method of generating a coarse-grained model using Voronoi regions. We qualitatively compare sound field scatter and quantitatively compare sound field attenuation and beam partitioning in simulated sound fields to those of laboratory-measured sound fields. Results show that the Voronoi models perform as well as or better than the models based on actual grain morphology. Here we also show that model-to-model randomness in Voronoi grain structure can impact the magnitude of a simulated echo response by a factor of two or more. Although CASS models are potentially a good depiction of reality for a given scenario, they should not be considered representative since CASS morphology can change significantly from specimen to specimen or within the same specimen.

36 MATERIALS SCIENCE↗

Adversarial uncertainty quantification in physics-informed neural networks

Here, we introduce a deep learning framework for quantifying and propagating uncertainty in systems governed by non-linear differential equations using physics-informed neural networks. Specifically, we employ latent variable models to construct probabilistic representations for the system states, and put forth an adversarial inference procedure for training them on data, while constraining their predictions to satisfy given physical laws expressed by partial differential equations. Such physics-informed constraints provide a regularization mechanism for effectively training deep generative models as surrogates of physical systems in which the cost of data acquisition is high, and training data-sets are typically small. This provides a flexible framework for characterizing uncertainty in the outputs of physical systems due to randomness in their inputs or noise in their observations that entirely bypasses the need for repeatedly sampling expensive experiments or numerical simulators. Moreover, we demonstrate the effectiveness of our approach through a series of examples involving uncertainty propagation in non-linear conservation laws, and the discovery of constitutive laws for flow through porous media directly from noisy data.

97 MATHEMATICS AND COMPUTING↗

Using Modeling and Simulation to Complement Testing for Increased Understanding of Weapon Subassembly Response.

As part of Sandia’s nuclear deterrence mission, the B61-12 Life Extension Program (LEP) aims to modernize the aging weapon system. Modernization requires requalification and Sandia is using high performance computing to perform advanced computational simulations to better understand, evaluate, and verify weapon system performance in conjunction with limited physical testing. The Nose Bomb Subassembly (NBSA) of the B61-12 is responsible for producing a fuzing signal upon ground impact. The fuzing signal is dependent upon electromechanical impact sensors producing valid electrical fuzing signals at impact. Computer generated models were used to assess the timing between the impact sensor’s response to the deceleration of impact and damage to major components and system subassemblies. The modeling and simulation team worked alongside the physical test team to design a large-scale reverse ballistic test to not only assess system performance, but to also validate their computational models. The reverse ballistic test conducted at Sandia’s sled test facility sent a rocket sled with a representative target into a stationary B61-12 (NBSA) to characterize the nose crush and functional response of NBSA components. Data obtained from data recorders and high-speed photometrics were integrated with previously generated computer models in order to refine and validate the model’s ability to reliably simulate real-world effects. Large-scale tests are impractical to conduct for every single impact scenario. By creating reliable computer models, we can perform simulations that identify trends and produce estimates of outcomes over the entire range of required impact conditions. Sandia’s HPCs enable geometric resolution that was unachievable before, allowing for more fidelity and detail, and creating simulations that can provide insight to support evaluation of requirements and performance margins. As computing resources continue to improve, researchers at Sandia are hoping to improve these simulations so they provide increasingly credible analysis of the system response and performance over the full range of conditions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Broadband (0–4 Hz) Ground Motions for a Magnitude 7.0 Hayward Fault Earthquake With Three‐Dimensional Structure and Topography

Abstract We performed fully deterministic broadband (0–4 Hz) high‐performance computing ground motion simulations of a magnitude 7.0 scenario earthquake on the Hayward Fault (HF) in the San Francisco Bay Area of Northern California. Simulations consider average one‐dimensional (1‐D) and three‐dimensional (3‐D) anelastic structure with flat and topographic free surfaces. Ground motion intensity measures (GMIMs) for the 3‐D model display dramatic differences across the HF due to geologic heterogeneity, with low wave speeds east of the HF amplifying motions. The median GMIMs agree well with Ground Motion Prediction Equations (GMPEs); however, the 3‐D model generates more scatter than the 1‐D model. Ratios of 3‐D/1‐D GMIMs from the same source allow isolation of path and site effects for the 3‐D model. These ratios show remarkably similar trends as site‐specific factors for the GMPE predictions, suggesting that wave propagation effects in our 3‐D simulations are on average consistent with empirical data.

58 GEOSCIENCES↗

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets

We present a model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm produces DFBSs suitable for accurate robust DF approximation of 2-particle interactions in mean-field and correlated electronic structures. The algorithm is designed to (a) saturate the OBS product space by a large regularized set of primitive solid-harmonic Gaussian shells with nonuniform distribution of exponents, followed by (b) pruning of the shells according to their contributions to the 2- body energy of a correlated atomic ensemble. Building the DFBS generator model almost exclusively on mathematical and physical principles allows one to limit the number of parameters that control the density fitting error to three, with a single set of parameters sufficient for computations with all basis cardinal numbers, with and without correlation of core electrons, with and without scalar and spin-dependent relativistic effects, spanning almost all of the Periodic Table. Performance assessment included basis sets up to quadruple-ζ quality from several major basis set families, using molecules composed of main-group, d-block, and f-block elements. The resulting DF errors in Hartree−Fock and second-order MP2 energies (with relativistic all-electron treatments, when appropriate) were on the order of 20 and 10 μE h per electron, respectively.

Approximation↗

Forward-backward multiplicity fluctuation and longitudinal harmonics in high-energy nuclear collisions

In this paper, an analysis method is proposed to study the forward-backward (FB) multiplicity fluctuation in high-energy nuclear collisions, built on the earlier work of Bzdak and Teaney [Phys. Rev. C 87, 024906 (2013)]. The method allows the decomposition of the centrality dependence of average multiplicity from the dynamical event-by-event (EbyE) fluctuation of multiplicity in pseudorapidity. Application of the method to AMPT (A Multi-Phase Transport model) and HIJING (Heavy Ion Jet INteraction Generator) models shows that the long-range component of the FB correlation is captured by a few longitudinal harmonics, with the first component driven by the asymmetry in the number of participating nucleons in the two colliding nuclei. The higher-order longitudinal harmonics are found to be strongly damped in AMPT compared to HIJING, due to weaker short-range correlations as well as the final-state effects present in the AMPT model. Two-particle pseudorapidity correlation reveals interesting charge-dependent short-range structures that are absent in HIJING model. Lastly, the proposed method opens an avenue to elucidate the particle production mechanism and early time dynamics in heavy-ion collisions. Future analysis directions and prospects of using the pseudorapidity correlation function to understand the centrality bias in p + p, p + A, and A + A collisions are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evaluation of Converter Performance Considering Static and Dynamic Device Part-to-Part Variability

This paper presents a methodology to incorporate and analyze the impact of semiconductor device part-to-part variation on power converter performance. By integrating extensive static and dynamic device characterization data with an automated compact model generation process that reflects manufacturing variability, device models with inherent variability features are utilized in converter simulations for a comprehensive assessment of performance impacts. The traditional converter performance evaluation process typically yields fixed efficiency values, often dismissing the inherent part-to-part variability caused by the manufacturing process of semiconductor devices. To address this limitation, a large population of devices was characterized to capture variations in static parameters-such as transfer, output, and capacitance characteristics-as well as dynamic behaviors, including switching losses. This data-driven approach enables the development of individual compact models, which were then integrated into converter simulations to evaluate efficiency ranges rather than single point estimated values. The converter simulation results show that part-to-part component variation can lead to significant efficiency deviations, exceeding several percentage points in high-power conversion applications. By offering a more accurate representation of converter behavior under real-world manufacturing conditions, this methodology enables designers to anticipate performance variability, improving the robustness of power converter designs.

device characterization↗

Balrog

SAND2022-12602 O Balrog uses mathematical methods to calculate spectral line shapes in high-energy-density plasmas. Line shapes are a result of atomic perturbations by their surrounding plasmas, and this model captures much of the physics and generates model spectrum that can be used in data analysis and as an input for other models. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Gomez, Thomas↗