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At least 721 records · Page 40

A Data-Driven Methodology for Probabilistic Wind Power Ramp Forecasting

With increasing wind penetration, wind power ramps (WPRs) are currently drawing great attention to balancing authorities, since these wind ramps largely affect power system operations. To help better manage and dispatch the wind power, this paper develops a data-driven probabilistic WPR forecasting (p-WPRF) method based on a large number of simulated scenarios. A machine learning technique is first adopted to forecast the basic wind power forecasting scenario and produce the historical forecasting errors. To accurately model the distribution of wind power forecasting errors, a generalized Gaussian mixture model is developed and the cumulative distribution function (CDF) is also analytically deduced. The inverse transform method based on the CDF is used to generate a large number of forecasting error scenarios. An optimized swinging door algorithm is adopted to extract all the WPRs from the complete set of wind power forecasting scenarios. The p-WPRF is generated based on all generated scenarios under different weather and time conditions. Numerical simulations on publicly available wind power data show that the developed p-WPRF method can predict WPRs with a high level of reliability and accuracy.

17 WIND ENERGY↗

Edge Remap for Solids

We review the edge element formulation for describing the kinematics of hyperelastic solids. This approach is used to frame the problem of remapping the inverse deformation gradient for Arbitrary Lagrangian-Eulerian (ALE) simulations of solid dynamics. For hyperelastic materials, the stress state is completely determined by the deformation gradient, so remapping this quantity effectively updates the stress state of the material. A method, inspired by the constrained transport remap in electromagnetics, is reviewed, according to which the zero-curl constraint on the inverse deformation gradient is implicitly satisfied. Open issues related to the accuracy of this approach are identified. An optimization-based approach is implemented to enforce positivity of the determinant of the deformation gradient. The efficacy of this approach is illustrated with numerical examples.

36 MATERIALS SCIENCE↗

A Probabilistic Autoencoder for Type Ia Supernova Spectral Time Series

We construct a physically parameterized probabilistic autoencoder (PAE) to learn the intrinsic diversity of Type Ia supernovae (SNe Ia) from a sparse set of spectral time series. The PAE is a two-stage generative model, composed of an autoencoder that is interpreted probabilistically after training using a normalizing flow. We demonstrate that the PAE learns a low-dimensional latent space that captures the nonlinear range of features that exists within the population and can accurately model the spectral evolution of SNe Ia across the full range of wavelength and observation times directly from the data. By introducing a correlation penalty term and multistage training setup alongside our physically parameterized network, we show that intrinsic and extrinsic modes of variability can be separated during training, removing the need for the additional models to perform magnitude standardization. We then use our PAE in a number of downstream tasks on SNe Ia for increasingly precise cosmological analyses, including the automatic detection of SN outliers, the generation of samples consistent with the data distribution, and solving the inverse problem in the presence of noisy and incomplete data to constrain cosmological distance measurements. We find that the optimal number of intrinsic model parameters appears to be three, in line with previous studies, and show that we can standardize our test sample of SNe Ia with an rms of 0.091 ± 0.010 mag, which corresponds to 0.074 ± 0.010 mag if peculiar velocity contributions are removed.

79 ASTRONOMY AND ASTROPHYSICS↗

A boundary integral method for an inverse problem in thermal imaging

An inverse problem in thermal imaging involving the recovery of a void in a material from its surface temperature response to external heating is examined. Uniqueness and continuous dependence results for the inverse problem are demonstrated, and a numerical method for its solution is developed. This method is based on an optimization approach, coupled with a boundary integral equation formulation of the forward heat conduction problem. Some convergence results for the method are proved, and several examples are presented using computationally generated data.

Bryan, Kurt↗

Distributed Stochastic Optimization of a Neural Representation Network for Time-Space Tomography Reconstruction

4D time-space reconstruction of dynamic events or deforming objects using X-ray computed tomography (CT) is an important inverse problem in non-destructive evaluation. Conventional back-projection based reconstruction methods assume that the object remains static for the duration of several tens or hundreds of X-ray projection measurement images (reconstruction of consecutive limited-angle CT scans). However, this is an unrealistic assumption for many in-situ experiments that causes spurious artifacts and inaccurate morphological reconstructions of the object. To solve this problem, we propose to perform a 4D time-space reconstruction using a distributed implicit neural representation (DINR) network that is trained using a novel distributed stochastic training algorithm. Our DINR network learns to reconstruct the object at its output by iterative optimization of its network parameters such that the measured projection images best match the output of the CT forward measurement model. Here, we use a forward measurement model that is a function of the DINR outputs at a sparsely sampled set of continuous valued 4D object coordinates. Unlike previous neural representation architectures that forward and back propagate through dense voxel grids that sample the object's entire time-space coordinates, we only propagate through the DINR at a small subset of object coordinates in each iteration resulting in an order-of-magnitude reduction in memory and compute for training. DINR leverages distributed computation across several compute nodes and GPUs to produce high-fidelity 4D time-space reconstructions. We use both simulated parallel-beam and experimental cone-beam X-ray CT datasets to demonstrate the superior performance of our approach.

36 MATERIALS SCIENCE↗

Structural control design based on reduced-order observer

An observer-based structural control design method is proposed in this paper. The method is a semi-inverse design procedure in that the control law is not designed before the observer system, but is a result that comes from the observer design. However, the observer design is not completely independent of the control design either, but seeks to yield a control law that is close to a prescribed control law. First, the observer design problem is considered as the reconstruction of a linear function of the state vector. The linear state function to be reconstructed is the given control law. Then, based on the derivation for linear state function observers, the observer design is formulated as a parameter optimization problem. The optimization objective is to generate a matrix that is close to the optimal feedback gain matrix. Based on that matrix, the form of the observer and a new control law can be determined. The semi-inverse design procedure can yield a reduced-order observer with dimension considerably smaller than that of the system. Two examples are used to demonstrate the proposed design procedure.

Su, Tzu-Jeng↗

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↗

Semi-Analytical Hierarchical Bayesian Inference of Nonlinear Model Structure in Stochastic Dynamics: Applied to Compartmental Models of Infectious Diseases

A Bayesian computational framework for parsimonious inference in stochastic nonlinear dynamical systems is presented. This framework enables the concurrent estimation of system states, time-varying parameters, time-invariant parameters, and the optimal sparsity structure of the model parameters. Because differential equation-based models are often simplified mechanistic or phenomenological representations, robust inference from noisy measurement data requires explicit treatment of model error and uncertainty. Model error and time-varying parameters can be represented as random processes, enabling inference while making minimal assumptions about the underlying sources of discrepancy and variability. Adopting stochastic differential equation representations affords the model significant flexibility, but can also render it susceptible to overfitting during statistical inversion, where the inferred model may track noise rather than the underlying signal. To alleviate the effects of overfitting and to enable the discovery of the optimal sparse representation of the time-invariant parameters, a Bayesian sparse learning algorithm is embedded within the framework. This sparse learning framework adopts an approximate hierarchical Bayesian setting defined by a series of semi-analytical expressions. The model structure inference framework is validated using a stochastic compartmental model for tracking and forecasting active cases of an infectious disease. Compartmental models describe population-level infectious disease dynamics through interactions among population fractions grouped by disease state. Mathematically, such models consist of a system of coupled ordinary differential equations. This example adopts an expressive compartmental model that includes multiple possible interactions between disease states, motivated by early uncertainty surrounding COVID-19 reinfection dynamics and their implications for long-term epidemic forecasting. The sparse learning exercise permits the inference of a priori unknown epidemiological dynamics from simulated public health data, discovering the nested compartmental model that optimizes the trade-off between average data-fit and model complexity. It is shown that inducing sparsity among the model parameters eliminates redundant interactions between compartments, equivalently revealing the optimal coupling structure between differential equations.

97 MATHEMATICS AND COMPUTING↗

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↗

A First-order Prediction-Correction Algorithm for Time-varying (Constrained) Optimization: Preprint

This paper focuses on the design of online algorithms based on prediction-correction steps to track the optimal solution of a time-varying constrained problem. Existing prediction-correction methods have been shown to work well for unconstrained convex problems and for settings where obtaining the inverse of the Hessian of the cost function can be computationally affordable. The prediction-correction algorithm proposed in this paper addresses the limitations of existing methods by tackling constrained problems and by designing a first-order prediction step that relies on the Hessian of the cost function (and do not require the computation of its inverse). Analytical results are established to quantify the tracking error. Numerical simulations corroborate the analytical results and showcase performance and benefits of the algorithms.

97 MATHEMATICS AND COMPUTING↗

A deep learning and finite element approach for exploration of inverse structure–property designs of lightweight hybrid composites

Hybrid composites have important applications, such as high-performance and lightweight materials in aerospace and automotive industries. Hybrid composites utilize the synergy of diverse fillers to achieve desired material properties, but usually have more complicated microstructures. While topology optimization can optimize a particular property, designing hybrid composites for customized mechanical performances, e.g. full-range stress–strain curve, remains challenging. Here, a computational framework that integrated finite element analysis (FEA) and artificial intelligence (AI) methods of Conditional Generative Adversarial Networks (cGAN) deep learning and transfer learning was developed to establish inverse structure–property relationships and design tailor-made hybrid composites. Based on FEA-generated datasets of hybrid fiber-particle–matrix microstructures and their corresponding full-range stress–strain curves, a cGAN architecture was trained to generate tailored microstructures and establish structure–property relationships. Similarity in microstructural features and well-matched stress–strain curves based on the AI-generated composites were achieved. In conclusion, transfer learning was used to expand the pre-trained model for designing different materials systems.

Hybrid composites↗

Measurement of the top quark pole mass using $ \textrm{t}\overline{\textrm{t}} $+jet events in the dilepton final state in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A measurement of the top quark pole mass $\mathcal{m}^\text{pole}_\text{t}$ in events where a top quark-antiquark pair ($\text{t}\bar{\text{t}}$) is produced in association with at least one additional jet ($\text{t}\bar{\text{t}}$ +jet) is presented. This analysis is performed using proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the CMS experiment at the CERN LHC, corresponding to a total integrated luminosity of 36.3 fb -1 . Events with two opposite-sign leptons in the final state (e + e – , μ + μ – , e ± μ ∓ ) are analyzed. The reconstruction of the main observable and the event classification are optimized using multivariate analysis techniques based on machine learning. The production cross section is measured as a function of the inverse of the invariant mass of the $\text{t}\bar{\text{t}}$ +jet system at the parton level using a maximum likelihood unfolding. Given a reference parton distribution function (PDF), the top quark pole mass is extracted using the theoretical predictions at next-to-leading order. For the ABMP16NLO PDF, this results in $\mathcal{m}^\text{pole}_\text{t}$ = 172.93 ± 1.36 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An asynchronous parallel high-throughput model calibration framework for crystal plasticity finite element constitutive models

Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering toolboxes that relates microstructures to homogenized materials properties and establishes the structure–property linkages in computational materials science. However, to establish the predictive capability, one needs to calibrate the underlying constitutive model, verify the solution and validate the model prediction against experimental data. Bayesian optimization (BO) has stood out as a gradient-free efficient global optimization algorithm that is capable of calibrating constitutive models for CPFEM. Here in this paper, we apply a recently developed asynchronous parallel constrained BO algorithm to calibrate phenomenological constitutive models for stainless steel 304 L, Tantalum, and Cantor high-entropy alloy.

304L stainless steel↗

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. As a result, comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Active meta-learning for predicting and selecting perovskite crystallization experiments

Autonomous experimentation systems use algorithms and data from prior experiments to select and perform new experiments in order to meet a specified objective. In most experimental chemistry situations, there is a limited set of prior historical data available, and acquiring new data may be expensive and time consuming, which places constraints on machine learning methods. Active learning methods prioritize new experiment selection by using machine learning model uncertainty and predicted outcomes. Meta-learning methods attempt to construct models that can learn quickly with a limited set of data for a new task. Here in this paper, we applied the model-agnostic meta-learning (MAML) model and the Probabilistic LATent model for Incorporating Priors and Uncertainty in few-Shot learning (PLATIPUS) approach, which extends MAML to active learning, to the problem of halide perovskite growth by inverse temperature crystallization. Using a dataset of 1870 reactions conducted using 19 different organoammonium lead iodide systems, we determined the optimal strategies for incorporating historical data into active and meta-learning models to predict reaction compositions that result in crystals. We then evaluated the best three algorithms (PLATIPUS and active-learning k-nearest neighbor and decision tree algorithms) with four new chemical systems in experimental laboratory tests. With a fixed budget of 20 experiments, PLATIPUS makes superior predictions of reaction outcomes compared to other active-learning algorithms and a random baseline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Leveraging continuous material averaging for inverse electromagnetic design

Inverse electromagnetic design has emerged as a way of efficiently designing active and passive electromagnetic devices. This maturing strategy involves optimizing the shape or topology of a device in order to improve a figure of merit-a process which typically requires that we compute the gradient of a figure of merit which describes device performance, potentially with respect to many design variables. In this paper, we introduce a new strategy based on smoothing abrupt material interfaces which enables us to efficiently compute these gradients with high accuracy irrespective of the resolution of the underlying simulation. This has advantages over previous approaches to shape and topology optimization in nanophotonics which are either prone to gradient errors or place important constraints on the shape of the device. As a demonstration of this new strategy, we optimize a non-adiabatic waveguide taper between a narrow and wide waveguide. Finally, this optimization leads to a non-intuitive design with a very low insertion loss of only 0.041 dB at 1550 nm.

36 MATERIALS SCIENCE↗

Analyzing Potential Failures and Effects in a Pilot-Scale Biomass Preprocessing Facility for Improved Reliability

This study demonstrates a failure identification methodology applied to a preprocessing facility generating conversion-ready feedstocks from biomass meeting conversion process critical quality attribute (CQA) specifications. Failure Modes and Effects Analysis (FMEA) was used as an industrially relevant risk analysis approach to evaluate a logging residue preprocessing system to prepare feedstock for pyrolysis conversion. Risk evaluations considered both system-level and operation unit-level assessments considering process efficiency, product quality, cost, sustainability, and safety. Key outputs included estimations of semi-quantitative risk scores for each failure, identification of the failure impacts, identification of failure causes associated with material attributes and process parameters, ranking success rates of failure detection methods, and speculation of potential mitigation strategies for decreasing failure risk scores. Results showed that deviations from moisture specifications had cascading consequences for other CQAs along with process safety implications. Failures linked to fixed carbon specifications carried the highest risk scores for product quality and process efficiency impacts. As increased throughput can be inversely related to meeting product quality specifications; achieving throughput and other material-based CQAs simultaneously will likely require system optimization or prioritization based on system economics. Ultimately, this work successfully demonstrates FMEA as a risk analysis approach for other bioenergy process systems.

09 BIOMASS FUELS↗

Numerical Procedures for Inlet/Diffuser/Nozzle Flows

Two primitive variable, pressure based, flux-split, RNS/NS solution procedures for viscous flows are presented. Both methods are uniformly valid across the full Mach number range, Le., from the incompressible limit to high supersonic speeds. The first method is an 'optimized' version of a previously developed global pressure relaxation RNS procedure. Considerable reduction in the number of relatively expensive matrix inversion, and thereby in the computational time, has been achieved with this procedure. CPU times are reduced by a factor of 15 for predominantly elliptic flows (incompressible and low subsonic). The second method is a time-marching, 'linearized' convection RNS/NS procedure. The key to the efficiency of this procedure is the reduction to a single LU inversion at the inflow cross-plane. The remainder of the algorithm simply requires back-substitution with this LU and the corresponding residual vector at any cross-plane location. This method is not time-consistent, but has a convective-type CFL stability limitation. Both formulations are robust and provide accurate solutions for a variety of internal viscous flows to be provided herein.

Rubin, Stanley G.↗