Ryan King

Subhayan De, Matthew Reynolds, Malik Hassanaly et al.

Recent advances in modeling large-scale complex physical systems have shifted research focuses towards data-driven techniques. However, generating datasets by simulating complex systems can require significant computational resources. Similarly, acquiring experimental datasets can prove difficult as well. For these systems, often computationally inexpensive, but in general inaccurate, models, known as the low-fidelity models, are available. In this paper, we propose a bi-fidelity modeling approach for complex physical systems, where we model the discrepancy between the true system's response and low-fidelity response in the presence of a small training dataset from the true system's response using a deep operator network (DeepONet), a neural network architecture suitable for approximating nonlinear operators. We apply the approach to model systems that have parametric uncertainty and are partially unknown. Three numerical examples are used to show the efficacy of the proposed approach to model uncertain and partially unknown complex physical systems.

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.

Malik Hassanaly, Peter J. Weddle, Ryan N. King et al.

To plan and optimize energy storage demands that account for Li-ion battery aging dynamics, techniques need to be developed to diagnose battery internal states accurately and rapidly. This study seeks to reduce the computational resources needed to determine a battery's internal states by replacing physics-based Li-ion battery models -- such as the single-particle model (SPM) and the pseudo-2D (P2D) model -- with a physics-informed neural network (PINN) surrogate. The surrogate model makes high-throughput techniques, such as Bayesian calibration, tractable to determine battery internal parameters from voltage responses. This manuscript is the first of a two-part series that introduces PINN surrogates of Li-ion battery models for parameter inference (i.e., state-of-health diagnostics). In this first part, a method is presented for constructing a PINN surrogate of the SPM. A multi-fidelity hierarchical training, where several neural nets are trained with multiple physics-loss fidelities is shown to significantly improve the surrogate accuracy when only training on the governing equation residuals. The implementation is made available in a companion repository (https://github.com/NREL/pinnstripes). The techniques used to develop a PINN surrogate of the SPM are extended in Part II for the PINN surrogate for the P2D battery model, and explore the Bayesian calibration capabilities of both surrogates.

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).

Malik Hassanaly, Peter J. Weddle, Ryan N. King et al.

Bayesian parameter inference is useful to improve Li-ion battery diagnostics and can help formulate battery aging models. However, it is computationally intensive and cannot be easily repeated for multiple cycles, multiple operating conditions, or multiple replicate cells. To reduce the computational cost of Bayesian calibration, numerical solvers for physics-based models can be replaced with faster surrogates. A physics-informed neural network (PINN) is developed as a surrogate for the pseudo-2D (P2D) battery model calibration. For the P2D surrogate, additional training regularization was needed as compared to the PINN single-particle model (SPM) developed in Part I. Both the PINN SPM and P2D surrogate models are exercised for parameter inference and compared to data obtained from a direct numerical solution of the governing equations. A parameter inference study highlights the ability to use these PINNs to calibrate scaling parameters for the cathode Li diffusion and the anode exchange current density. By realizing computational speed-ups of 2250x for the P2D model, as compared to using standard integrating methods, the PINN surrogates enable rapid state-of-health diagnostics. In the low-data availability scenario, the testing error was estimated to 2mV for the SPM surrogate and 10mV for the P2D surrogate which could be mitigated with additional data.

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.

Prakash Mohan, Marc T. Henry de Frahan, Ryan King et al.

Most deep learning models are based on deep neural networks with multiple layers between input and output. The parameters defining these layers are initialized using random values and are "learned" from data, typically using stochastic gradient descent based algorithms. These algorithms rely on data being randomly shuffled before optimization. The randomization of the data prior to processing in batches that is formally required for stochastic gradient descent algorithm to effectively derive a useful deep learning model is expected to be prohibitively expensive for in situ model training because of the resulting data communications across the processor nodes. We show that the stochastic gradient descent (SGD) algorithm can still make useful progress if the batches are defined on a per-processor basis and processed in random order even though (i) the batches are constructed from data samples from a single class or specific flow region, and (ii) the overall data samples are heterogeneous. We present block-random gradient descent, a new algorithm that works on distributed, heterogeneous data without having to pre-shuffle. This algorithm enables in situ learning for exascale simulations. The performance of this algorithm is demonstrated on a set of benchmark classification models and the construction of a subgrid scale large eddy simulations (LES) model for turbulent channel flow using a data model similar to that which will be encountered in exascale simulation.

Ryan King, Oliver Hennigh, Arvind Mohan et al.

We describe tests validating progress made toward acceleration and automation of hydrodynamic codes in the regime of developed turbulence by three Deep Learning (DL) Neural Network (NN) schemes trained on Direct Numerical Simulations of turbulence. Even the bare DL solutions, which do not take into account any physics of turbulence explicitly, are impressively good overall when it comes to qualitative description of important features of turbulence. However, the early tests have also uncovered some caveats of the DL approaches. We observe that the static DL scheme, implementing Convolutional GAN and trained on spatial snapshots of turbulence, fails to reproduce intermittency of turbulent fluctuations at small scales and details of the turbulence geometry at large scales. We show that the dynamic NN schemes, namely LAT-NET and Compressed Convolutional LSTM, trained on a temporal sequence of turbulence snapshots are capable to correct for the caveats of the static NN. We suggest a path forward towards improving reproducibility of the large-scale geometry of turbulence with NN.