Andrew Glaws

Andrew T. Glaws, Paul G. Constantine, R. Dennis Cook

Parameter reduction can enable otherwise infeasible design and uncertainty studies with modern computational science models that contain several input parameters. In statistical regression, techniques for sufficient dimension reduction (SDR) use data to reduce the predictor dimension of a regression problem. A computational scientist hoping to use SDR for parameter reduction encounters a problem: a computer prediction is best represented by a deterministic function of the inputs, so data comprised of computer simulation queries fail to satisfy the SDR assumptions. To address this problem, we interpret SDR methods sliced inverse regression (SIR) and sliced average variance estimation (SAVE) as estimating the directions of a ridge function, which is a composition of a low-dimensional linear transformation with a nonlinear function. Within this interpretation, SIR and SAVE estimate matrices of integrals whose column spaces are contained in the ridge directions' span; we analyze and numerically verify convergence of these column spaces as the number of computer model queries increases. Moreover, we show example functions that are not ridge functions but whose inverse conditional moment matrices are low-rank. Consequently, the computational scientist should beware when using SIR and SAVE for parameter reduction, since SIR and SAVE may mistakenly suggest that truly important directions are unimportant.

Andrew Glaws, Paul G. Constantine, R. Dennis Cook

We investigate the application of sufficient dimension reduction (SDR) to a noiseless data set derived from a deterministic function of several variables. In this context, SDR provides a framework for ridge recovery. In this second part, we explore the numerical subtleties associated with using two inverse regression methods---sliced inverse regression (SIR) and sliced average variance estimation (SAVE)---for ridge recovery. This includes a detailed numerical analysis of the eigenvalues of the resulting matrices and the subspaces spanned by their columns. After this analysis, we demonstrate the methods on several numerical test problems.

Andrew Glaws, Paul G. Constantine

Sufficient dimension reduction (SDR) provides a framework for reducing the predictor space dimension in regression problems. We consider SDR in the context of deterministic functions of several variables such as those arising in computer experiments. In this context, SDR serves as a methodology for uncovering ridge structure in functions, and two primary algorithms for SDR---sliced inverse regression (SIR) and sliced average variance estimation (SAVE)---approximate matrices of integrals using a sliced mapping of the response. We interpret this sliced approach as a Riemann sum approximation of the particular integrals arising in each algorithm. We employ well-known tools from numerical analysis---namely, multivariate tensor product Gauss-Christoffel quadrature and orthogonal polynomials---to produce new algorithms that improve upon the Riemann sum-based numerical integration in SIR and SAVE. We call the new algorithms Lanczos-Stieltjes inverse regression (LSIR) and Lanczos-Stieltjes average variance estimation (LSAVE) due to their connection with Stieltjes' method---and Lanczos' related discretization---for generating a sequence of polynomials that are orthogonal to a given measure. We show that the quadrature-based approach approximates the desired integrals, and we study the behavior of LSIR and LSAVE with three numerical examples. As expected in high order numerical integration, the quadrature-based LSIR and LSAVE exhibit exponential convergence in the integral approximations compared to the first order convergence of the classical SIR and SAVE. The disadvantage of LSIR and LSAVE is that the underlying tensor product quadrature suffers from the curse of dimensionality---that is, the number of quadrature nodes grows exponentially with the input space dimension. Therefore, the proposed approach is most appropriate for deterministic functions with fewer than ten independent inputs.

Grace Guinan, Michelle A. Smeaton, Brian C. Wyatt et al.

Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering rational defect engineering. Here, we overcome this limitation using an artificial intelligence-guided electron microscopy workflow to map the 3D topology and clustering of atomic vacancies in Ti$_3$C$_2$T$_X$ MXene. Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their distribution that can be correlated with specific synthesis pathways. This large-scale data enables us to classify a hierarchy of defect structures--from isolated vacancies to nanopores--revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations. This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect-engineered functional 2D materials.

Saumya Sinha, Alexandre Cortiella, Rawad El Kontar et al.

Understanding current energy consumption behavior in communities is critical for informing future energy use decisions and enabling efficient energy management. Urban energy models, which are used to simulate these energy use patterns, require large datasets with detailed building characteristics for accurate outcomes. However, such detailed characteristics at the individual building level are often unknown and costly to acquire, or unavailable. Through this work, we propose using a generative modeling approach to generate realistic building attributes to fill in the data gaps and finally provide complete characteristics as inputs to energy models. Our model learns complex, building-level patterns from training on a large-scale residential building stock model containing 2.2 million buildings. We employ a tabular diffusion-based framework that is designed to handle heterogeneous (discrete and continuous) features in tabular building data, such as occupancy, floor area, heating, cooling, and other equipment details. We develop a capability for conditional diffusion, enabling the imputation of missing building characteristics conditioned on known attributes. We conduct a comprehensive validation of our conditional diffusion model, firstly by comparing the generated conditional distributions against the underlying data distribution, and secondly, by performing a case study for a Baltimore residential region, showing the practical utility of our approach. Our work is one of the first to demonstrate the potential of generative modeling to accelerate building energy modeling workflows.

Brandon N. Benton, Grant Buster, Pavlo Pinchuk et al.

With a potentially increasing share of the electricity grid relying on wind to provide generating capacity and energy, there is an expanding global need for historically accurate, spatiotemporally continuous, high-resolution wind data. Conventional downscaling methods for generating these data based on numerical weather prediction have a high computational burden and require extensive tuning for historical accuracy. In this work, we present a novel deep learning-based spatiotemporal downscaling method using generative adversarial networks (GANs) for generating historically accurate high-resolution wind resource data from the European Centre for Medium-Range Weather Forecasting Reanalysis version 5 data (ERA5). In contrast to previous approaches, which used coarsened high-resolution data as low-resolution training data, we use true low-resolution simulation outputs. We show that by training a GAN model with ERA5 as the low-resolution input and Wind Integration National Dataset Toolkit (WTK) data as the high-resolution target, we achieved results comparable in historical accuracy and spatiotemporal variability to conventional dynamical downscaling. This GAN-based downscaling method additionally reduces computational costs over dynamical downscaling by two orders of magnitude. We applied this approach to downscale 30 km, hourly ERA5 data to 2 km, 5 min wind data for January 2000 through December 2023 at multiple hub heights over Ukraine, Moldova, and part of Romania. This 24-year data record is the first member of the super-resolution for renewable energy resource data with wind from the reanalysis data dataset (Sup3rWind).

Malik Hassanaly, Andrew Glaws, Ryan N. King

Designing manufacturing processes with high yield and strong reliability relies on effective methods for rare event estimation. Genealogical importance splitting reduces the variance of rare event probability estimators by iteratively selecting and replicating realizations that are headed towards a rare event. The replication step is difficult when applied to deterministic systems where the initial conditions of the offspring realizations need to be modified. Typically, a random perturbation is applied to the offspring to differentiate their trajectory from the parent realization. However, this random perturbation strategy may be effective for some systems while failing for others, preventing variance reduction in the probability estimate. This work seeks to address this limitation using a generative model such as a Generative Adversarial Network (GAN) to generate perturbations that are consistent with the attractor of the dynamical system. The proposed GAN-assisted Importance SPlitting method (GANISP) improves the variance reduction for the system targeted. An implementation of the method is available in a companion repository (https://github.com/NREL/GANISP).

Grace Guinan, Addison Salvador, Michelle A. Smeaton et al.

What does materials science look like in the "Age of Artificial Intelligence?" Each materials domain-synthesis, characterization, and modeling-has a different answer to this question, motivated by unique challenges and constraints. This work focuses on the tremendous potential of autonomous characterization within electron microscopy. We present our recent advancements in developing domain-aware, multimodal models for microscopy analysis capable of describing complex atomic systems. We then address the critical gap between the theoretical promise of autonomous microscopy and its current practical limitations, showcasing recent successes while highlighting the necessary developments to achieve robust, real-world autonomy.

Zachary Grey, Nicholas Fisher, Andrew Glaws et al.

Materials scientists utilize image segmentation of micrographs to create large curve ensembles representing grain boundaries of material microstructures. Observations of these collections of shapes can facilitate inferences about material properties and manufacturing processes. We seek to bolster this application, and related engineering/scientific tasks, using novel pattern recognition formalisms and inference over large ensembles of segmented curves -- i.e., facilitate principled assessments for quantifying differences in distributions of shapes. To this end, we apply a composite integral operator to motivate accurate and efficient numerical representations of discrete planar curves over matrix manifolds. The main result is a rigid-invariant orthonormal decomposition of curve component functions into separable forms of scale variations and complementary features of undulation. We demonstrate how these separable shape tensors -- given thousands of curves in an ensemble -- can inform explainable binary classification of segmented images by utilizing a product maximum mean discrepancy to distinguish the shape distributions; absent labelled data, building interpretable feature spaces in seconds without high performance computation, and detecting discrepancies below cursory visual inspections.

Malik Hassanaly, Andrew Glaws, Karen Stengel et al.

Many engineering problems require the prediction of realization-to-realization variability or a refined description of modeled quantities. In that case, it is necessary to sample elements from unknown high-dimensional spaces with possibly millions of degrees of freedom. While there exist methods able to sample elements from probability density functions (PDF) with known shapes, several approximations need to be made when the distribution is unknown. In this paper the sampling method, as well as the inference of the underlying distribution, are both handled with a data-driven method known as generative adversarial networks (GAN), which trains two competing neural networks to produce a network that can effectively generate samples from the training set distribution. In practice, it is often necessary to draw samples from conditional distributions. When the conditional variables are continuous, only one (if any) data point corresponding to a particular value of a conditioning variable may be available, which is not sufficient to estimate the conditional distribution. This work handles this problem using an a priori estimation of the conditional moments of a PDF. Two approaches, stochastic estimation, and an external neural network are compared here for computing these moments; however, any preferred method can be used. The algorithm is demonstrated in the case of the deconvolution of a filtered turbulent flow field. It is shown that all the versions of the proposed algorithm effectively sample the target conditional distribution with minimal impact on the quality of the samples compared to state-of-the-art methods. Additionally, the procedure can be used as a metric for the diversity of samples generated by a conditional GAN (cGAN) conditioned with continuous variables.

Andrew Glaws, Paul G. Constantine

Many of the input-parameter-to-output-quantity-of-interest maps that arise in computational science admit a surprising low-dimensional structure, where the outputs vary primarily along a handful of directions in the high-dimensional input space. This type of structure is well modeled by a ridge function, which is a composition of a low-dimensional linear transformation with a nonlinear function. If the goal is to compute statistics of the output (e.g., as in uncertainty quantification or robust design) then one should exploit this low-dimensional structure, when present, to accelerate computations. We develop Gaussian quadrature and the associated polynomial approximation for one-dimensional ridge functions. The key elements of our method are (i) approximating the univariate density of the given linear combination of inputs by repeated convolutions and (ii) a Lanczos-Stieltjes method for constructing orthogonal polynomials and Gaussian quadrature.

Andrew Glaws, Paul G. Constantine, John Shadid et al.

Magnetohydrodynamics (MHD)---the study of electrically conducting fluids---can be harnessed to produce efficient, low-emissions power generation. Today, computational modeling assists engineers in studying candidate designs for such generators. However, these models are computationally expensive, so studying the effects of the model's many input parameters on output predictions is typically infeasible. We study two approaches for reducing the input dimension of the models: (i) classical dimensional analysis based on the inputs' units and (ii) active subspaces, which reveal low-dimensional subspaces in the space of inputs that affect the outputs the most. We also review the mathematical connection between the two approaches that leads to consistent application. The dimension reduction yields insights into the driving factors in the MHD power generation models. We study both the simplified Hartmann problem, which admits closed form expressions for the quantities of interest, and a large-scale computational model with adjoint capabilities that enable the derivative computations needed to estimate the active subspaces.