Large Language Model-Based Evolutionary Optimizer: Reasoning with elitism

Large Language Models (LLMs) have demonstrated remarkable reasoning abilities, prompting interest in their application as black-box optimizers. This paper asserts that LLMs possess the capability for zero-shot optimization across diverse scenarios, including multi-objective and high-dimensional problems. We introduce a novel population-based method for numerical optimization using LLMs called Language-Model-Based Evolutionary Optimizer (LEO). Our hypothesis is supported through numerical examples, spanning benchmark and industrial engineering problems such as supersonic nozzle shape optimization, heat transfer, and windfarm layout optimization. We compare our method to several gradient-based and gradient-free optimization approaches. While LLMs yield comparable results to state-of-the-art methods, their imaginative nature and propensity to hallucinate demand careful handling. We provide practical guidelines for obtaining reliable answers from LLMs and discuss method limitations and potential research directions.

RiemannONets: Interpretable Neural Operators for Riemann Problems

Developing the proper representations for simulating high-speed flows with strong shock waves, rarefactions, and contact discontinuities has been a long-standing question in numerical analysis. Herein, we employ neural operators to solve Riemann problems encountered in compressible flows for extreme pressure jumps (up to $10^{10}$ pressure ratio). In particular, we first consider the DeepONet that we train in a two-stage process, following the recent work of Lee and Shin, wherein the first stage, a basis is extracted from the trunk net, which is orthonormalized and subsequently is used in the second stage in training the branch net. This simple modification of DeepONet has a profound effect on its accuracy, efficiency, and robustness and leads to very accurate solutions to Riemann problems compared to the vanilla version. It also enables us to interpret the results physically as the hierarchical data-driven produced basis reflects all the flow features that would otherwise be introduced using ad hoc feature expansion layers. We also compare the results with another neural operator based on the U-Net for low, intermediate, and very high-pressure ratios that are very accurate for Riemann problems, especially for large pressure ratios, due to their multiscale nature but computationally more expensive. Overall, our study demonstrates that simple neural network architectures, if properly pre-trained, can achieve very accurate solutions of Riemann problems for real-time forecasting.

Deep smoothness WENO scheme for two-dimensional hyperbolic conservation laws: A deep learning approach for learning smoothness indicators

In this paper, we introduce an improved version of the fifth-order weighted essentially non-oscillatory (WENO) shock-capturing scheme by incorporating deep learning techniques. The established WENO algorithm is improved by training a compact neural network to adjust the smoothness indicators within the WENO scheme. This modification enhances the accuracy of the numerical results, particularly near abrupt shocks. Unlike previous deep learning-based methods, no additional post-processing steps are necessary for maintaining consistency. We demonstrate the superiority of our new approach using several examples from the literature for the two-dimensional Euler equations of gas dynamics. Through intensive study of these test problems, which involve various shocks and rarefaction waves, the new technique is shown to outperform traditional fifth-order WENO schemes, especially in cases where the numerical solutions exhibit excessive diffusion or overshoot around shocks.

A unified scalable framework for causal sweeping strategies for Physics-Informed Neural Networks (PINNs) and their temporal decompositions

Physics-informed neural networks (PINNs) as a means of solving partial differential equations (PDE) have garnered much attention in Computational Science and Engineering (CS&E). However, a recent topic of interest is exploring various training (i.e., optimization) challenges - in particular, arriving at poor local minima in the optimization landscape results in a PINN approximation giving an inferior, and sometimes trivial, solution when solving forward time-dependent PDEs with no data. This problem is also found in, and in some sense more difficult, with domain decomposition strategies such as temporal decomposition using XPINNs. To address this problem, we first enable a general categorization for previous causality methods, from which we identify a gap in the previous approaches. We then furnish examples and explanations for different training challenges, their cause, and how they relate to information propagation and temporal decomposition. We propose a solution to fill this gap by reframing these causality concepts into a generalized information propagation framework in which any prior method or combination of methods can be described. Our unified framework moves toward reducing the number of PINN methods to consider and the implementation and retuning cost for thorough comparisons. We propose a new stacked-decomposition method that bridges the gap between time-marching PINNs and XPINNs. We also introduce significant computational speed-ups by using transfer learning concepts to initialize subnetworks in the domain and loss tolerance-based propagation for the subdomains. We formulate a new time-sweeping collocation point algorithm inspired by the previous PINNs causality literature, which our framework can still describe, and provides a significant computational speed-up via reduced-cost collocation point segmentation. Finally, we provide numerical results on baseline PDE problems.

Learning stiff chemical kinetics using extended deep neural operators

We utilize neural operators to learn the solution propagator for the challenging chemical kinetics equation. Specifically, we apply the deep operator network (DeepONet) along with its extensions, such as the autoencoder-based DeepONet and the newly proposed Partition-of-Unity (PoU-) DeepONet to study a range of examples, including the ROBERS problem with three species, the POLLU problem with 25 species, pure kinetics of the syngas skeletal model for $CO/H_2$ burning, which contains 11 species and 21 reactions and finally, a temporally developing planar $CO/H_2$ jet flame (turbulent flame) using the same syngas mechanism. We have demonstrated the advantages of the proposed approach through these numerical examples. Specifically, to train the DeepONet for the syngas model, we solve the skeletal kinetic model for different initial conditions. In the first case, we parametrize the initial conditions based on equivalence ratios and initial temperature values. In the second case, we perform a direct numerical simulation of a two-dimensional temporally developing $CO/H_2$ jet flame. Then, we initialize the kinetic model by the thermochemical states visited by a subset of grid points at different time snapshots. Stiff problems are computationally expensive to solve with traditional stiff solvers. Thus, this work aims to develop a neural operator-based surrogate model to solve stiff chemical kinetics. The operator, once trained offline, can accurately integrate the thermochemical state for arbitrarily large time advancements, leading to significant computational gains compared to stiff integration schemes.

Augmented Physics-Informed Neural Networks (APINNs): A gating network-based soft domain decomposition methodology

In this paper, we propose the augmented physics-informed neural network (APINN), which adopts soft and trainable domain decomposition and flexible parameter sharing to further improve the extended PINN (XPINN) as well as the vanilla PINN methods. In particular, a trainable gate network is employed to mimic the hard decomposition of XPINN, which can be flexibly fine-tuned for discovering a potentially better partition. It weight-averages several sub-nets as the output of APINN. APINN does not require complex interface conditions, and its sub-nets can take advantage of all training samples rather than just part of the training data in their subdomains. Lastly, each sub-net shares part of the common parameters to capture the similar components in each decomposed function. Furthermore, following the PINN generalization theory in Hu et al. [2021], we show that APINN can improve generalization by proper gate network initialization and general domain & function decomposition. Extensive experiments on different types of PDEs demonstrate how APINN improves the PINN and XPINN methods. Specifically, we present examples where XPINN performs similarly to or worse than PINN, so that APINN can significantly improve both. We also show cases where XPINN is already better than PINN, so APINN can still slightly improve XPINN. Furthermore, we visualize the optimized gating networks and their optimization trajectories, and connect them with their performance, which helps discover the possibly optimal decomposition. Interestingly, if initialized by different decomposition, the performances of corresponding APINNs can differ drastically. This, in turn, shows the potential to design an optimal domain decomposition for the differential equation problem under consideration.

How important are activation functions in regression and classification? A survey, performance comparison, and future directions

Inspired by biological neurons, the activation functions play an essential part in the learning process of any artificial neural network commonly used in many real-world problems. Various activation functions have been proposed in the literature for classification as well as regression tasks. In this work, we survey the activation functions that have been employed in the past as well as the current state-of-the-art. In particular, we present various developments in activation functions over the years and the advantages as well as disadvantages or limitations of these activation functions. We also discuss classical (fixed) activation functions, including rectifier units, and adaptive activation functions. In addition to presenting the taxonomy of activation functions based on characterization, a taxonomy of activation functions based on applications is also presented. To this end, the systematic comparison of various fixed and adaptive activation functions is performed for classification data sets such as the MNIST, CIFAR-10, and CIFAR-100. In recent years, a physics-informed machine learning framework has emerged for solving problems related to scientific computations. To this purpose, we also discuss various requirements for activation functions that have been used in the physics-informed machine learning framework. Furthermore, various comparisons are made among different fixed and adaptive activation functions using various machine learning libraries such as TensorFlow, Pytorch, and JAX.

Error estimates for physics informed neural networks approximating the Navier-Stokes equations

We prove rigorous bounds on the errors resulting from the approximation of the incompressible Navier-Stokes equations with (extended) physics informed neural networks. We show that the underlying PDE residual can be made arbitrarily small for tanh neural networks with two hidden layers. Moreover, the total error can be estimated in terms of the training error, network size and number of quadrature points. The theory is illustrated with numerical experiments.

Physics-informed neural networks for inverse problems in supersonic flows

Accurate solutions to inverse supersonic compressible flow problems are often required for designing specialized aerospace vehicles. In particular, we consider the problem where we have data available for density gradients from Schlieren photography as well as data at the inflow and part of wall boundaries. These inverse problems are notoriously difficult and traditional methods may not be adequate to solve such ill-posed inverse problems. To this end, we employ the physics-informed neural networks (PINNs) and its extended version, extended PINNs (XPINNs), where domain decomposition allows deploying locally powerful neural networks in each subdomain, which can provide additional expressivity in subdomains, where a complex solution is expected. Apart from the governing compressible Euler equations, we also enforce the entropy conditions in order to obtain viscosity solutions. Moreover, we enforce positivity conditions on density and pressure. We consider inverse problems involving two-dimensional expansion waves, two-dimensional oblique and bow shock waves. We compare solutions obtained by PINNs and XPINNs and invoke some theoretical results that can be used to decide on the generalization errors of the two methods.

When Do Extended Physics-Informed Neural Networks (XPINNs) Improve Generalization?

Physics-informed neural networks (PINNs) have become a popular choice for solving high-dimensional partial differential equations (PDEs) due to their excellent approximation power and generalization ability. Recently, Extended PINNs (XPINNs) based on domain decomposition methods have attracted considerable attention due to their effectiveness in modeling multiscale and multiphysics problems and their parallelization. However, theoretical understanding on their convergence and generalization properties remains unexplored. In this study, we take an initial step towards understanding how and when XPINNs outperform PINNs. Specifically, for general multi-layer PINNs and XPINNs, we first provide a prior generalization bound via the complexity of the target functions in the PDE problem, and a posterior generalization bound via the posterior matrix norms of the networks after optimization. Moreover, based on our bounds, we analyze the conditions under which XPINNs improve generalization. Concretely, our theory shows that the key building block of XPINN, namely the domain decomposition, introduces a tradeoff for generalization. On the one hand, XPINNs decompose the complex PDE solution into several simple parts, which decreases the complexity needed to learn each part and boosts generalization. On the other hand, decomposition leads to less training data being available in each subdomain, and hence such model is typically prone to overfitting and may become less generalizable. Empirically, we choose five PDEs to show when XPINNs perform better than, similar to, or worse than PINNs, hence demonstrating and justifying our new theory.