Rethinking materials simulations: Blending direct numerical simulations with neural operators

Direct numerical simulations (DNS) are accurate but computationally expensive for predicting materials evolution across timescales, due to the complexity of the underlying evolution equations, the nature of multiscale spatio-temporal interactions, and the need to reach long-time integration. We develop a new method that blends numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism that enables accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this framework on simulations of microstructure evolution during physical vapor deposition modeled via the phase-field method. Such simulations exhibit high spatial gradients due to the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with up to 16.5$\times$ speed-up compared to DNS. This methodology is generalizable to a broad range of evolutionary models, from solid mechanics, to fluid dynamics, geophysics, climate, and more.

Randomized Forward Mode of Automatic Differentiation for Optimization Algorithms

Backpropagation within neural networks leverages a fundamental element of automatic differentiation, which is referred to as the reverse mode differentiation, or vector Jacobian Product (VJP) or, in the context of differential geometry, known as the pull-back process. The computation of gradient is important as update of neural network parameters is performed using gradient descent method. In this study, we present a genric randomized method, which updates the parameters of neural networks by using directional derivatives of loss functions computed efficiently by using forward mode AD or Jacobian vector Product (JVP). These JVP are computed along the random directions sampled from different probability distributions e.g., Bernoulli, Normal, Wigner, Laplace and Uniform distributions. The computation of gradient is performed during the forward pass of the neural network. We also present a rigorous analysis of the presented methods providing the rate of convergence along with the computational experiments deployed in scientific Machine learning in particular physics-informed neural networks and Deep Operator Networks.

AI-Aristotle: A Physics-Informed framework for Systems Biology Gray-Box Identification

Discovering mathematical equations that govern physical and biological systems from observed data is a fundamental challenge in scientific research. We present a new physics-informed framework for parameter estimation and missing physics identification (gray-box) in the field of Systems Biology. The proposed framework -- named AI-Aristotle -- combines eXtreme Theory of Functional Connections (X-TFC) domain-decomposition and Physics-Informed Neural Networks (PINNs) with symbolic regression (SR) techniques for parameter discovery and gray-box identification. We test the accuracy, speed, flexibility and robustness of AI-Aristotle based on two benchmark problems in Systems Biology: a pharmacokinetics drug absorption model, and an ultradian endocrine model for glucose-insulin interactions. We compare the two machine learning methods (X-TFC and PINNs), and moreover, we employ two different symbolic regression techniques to cross-verify our results. While the current work focuses on the performance of AI-Aristotle based on synthetic data, it can equally handle noisy experimental data and can even be used for black-box identification in just a few minutes on a laptop. More broadly, our work provides insights into the accuracy, cost, scalability, and robustness of integrating neural networks with symbolic regressors, offering a comprehensive guide for researchers tackling gray-box identification challenges in complex dynamical systems in biomedicine and beyond.

Tackling the Curse of Dimensionality with Physics-Informed Neural Networks

The curse-of-dimensionality (CoD) taxes computational resources heavily with exponentially increasing computational cost as the dimension increases. This poses great challenges in solving high-dimensional PDEs as Richard Bellman first pointed out over 60 years ago. While there has been some recent success in solving numerically partial differential equations (PDEs) in high dimensions, such computations are prohibitively expensive, and true scaling of general nonlinear PDEs to high dimensions has never been achieved. In this paper, we develop a new method of scaling up physics-informed neural networks (PINNs) to solve arbitrary high-dimensional PDEs. The new method, called Stochastic Dimension Gradient Descent (SDGD), decomposes a gradient of PDEs into pieces corresponding to different dimensions and samples randomly a subset of these dimensional pieces in each iteration of training PINNs. We theoretically prove the convergence guarantee and other desired properties of the proposed method. We experimentally demonstrate that the proposed method allows us to solve many notoriously hard high-dimensional PDEs, including the Hamilton-Jacobi-Bellman (HJB) and the Schr\"{o}dinger equations in thousands of dimensions very fast on a single GPU using the PINNs mesh-free approach. For instance, we solve nontrivial nonlinear PDEs (one HJB equation and one Black-Scholes equation) in 100,000 dimensions in 6 hours on a single GPU using SDGD with PINNs. Since SDGD is a general training methodology of PINNs, SDGD can be applied to any current and future variants of PINNs to scale them up for arbitrary high-dimensional PDEs.

Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

The molten sand, a mixture of calcia, magnesia, alumina, and silicate, known as CMAS, is characterized by its high viscosity, density, and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics (mDPD) simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a coarse parametric ordinary differential equation (ODE) that captures the spreading radius behavior of the CMAS droplets. The ODE parameters are then identified based on the Physics-Informed Neural Network (PINN) framework. Subsequently, the closed form dependency of parameter values found by PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modeling and state-of-the-art machine learning techniques.

CrunchGPT: A chatGPT assisted framework for scientific machine learning

Scientific Machine Learning (SciML) has advanced recently across many different areas in computational science and engineering. The objective is to integrate data and physics seamlessly without the need of employing elaborate and computationally taxing data assimilation schemes. However, preprocessing, problem formulation, code generation, postprocessing and analysis are still time consuming and may prevent SciML from wide applicability in industrial applications and in digital twin frameworks. Here, we integrate the various stages of SciML under the umbrella of ChatGPT, to formulate CrunchGPT, which plays the role of a conductor orchestrating the entire workflow of SciML based on simple prompts by the user. Specifically, we present two examples that demonstrate the potential use of CrunchGPT in optimizing airfoils in aerodynamics, and in obtaining flow fields in various geometries in interactive mode, with emphasis on the validation stage. To demonstrate the flow of the CrunchGPT, and create an infrastructure that can facilitate a broader vision, we built a webapp based guided user interface, that includes options for a comprehensive summary report. The overall objective is to extend CrunchGPT to handle diverse problems in computational mechanics, design, optimization and controls, and general scientific computing tasks involved in SciML, hence using it as a research assistant tool but also as an educational tool. While here the examples focus in fluid mechanics, future versions will target solid mechanics and materials science, geophysics, systems biology and bioinformatics.

A Framework Based on Symbolic Regression Coupled with eXtended Physics-Informed Neural Networks for Gray-Box Learning of Equations of Motion from Data

We propose a framework and an algorithm to uncover the unknown parts of nonlinear equations directly from data. The framework is based on eXtended Physics-Informed Neural Networks (X-PINNs), domain decomposition in space-time, but we augment the original X-PINN method by imposing flux continuity across the domain interfaces. The well-known Allen-Cahn equation is used to demonstrate the approach. The Frobenius matrix norm is used to evaluate the accuracy of the X-PINN predictions and the results show excellent performance. In addition, symbolic regression is employed to determine the closed form of the unknown part of the equation from the data, and the results confirm the accuracy of the X-PINNs based approach. To test the framework in a situation resembling real-world data, random noise is added to the datasets to mimic scenarios such as the presence of thermal noise or instrument errors. The results show that the framework is stable against significant amount of noise. As the final part, we determine the minimal amount of data required for training the neural network. The framework is able to predict the correct form and coefficients of the underlying dynamical equation when at least 50\% data is used for training.

Learning bias corrections for climate models using deep neural operators

Numerical simulation for climate modeling resolving all important scales is a computationally taxing process. Therefore, to circumvent this issue a low resolution simulation is performed, which is subsequently corrected for bias using reanalyzed data (ERA5), known as nudging correction. The existing implementation for nudging correction uses a relaxation based method for the algebraic difference between low resolution and ERA5 data. In this study, we replace the bias correction process with a surrogate model based on the Deep Operator Network (DeepONet). DeepONet (Deep Operator Neural Network) learns the mapping from the state before nudging (a functional) to the nudging tendency (another functional). The nudging tendency is a very high dimensional data albeit having many low energy modes. Therefore, the DeepoNet is combined with a convolution based auto-encoder-decoder (AED) architecture in order to learn the nudging tendency in a lower dimensional latent space efficiently. The accuracy of the DeepONet model is tested against the nudging tendency obtained from the E3SMv2 (Energy Exascale Earth System Model) and shows good agreement. The overarching goal of this work is to deploy the DeepONet model in an online setting and replace the nudging module in the E3SM loop for better efficiency and accuracy.

Deep neural operators can serve as accurate surrogates for shape optimization: A case study for airfoils

Deep neural operators, such as DeepONets, have changed the paradigm in high-dimensional nonlinear regression from function regression to (differential) operator regression, paving the way for significant changes in computational engineering applications. Here, we investigate the use of DeepONets to infer flow fields around unseen airfoils with the aim of shape optimization, an important design problem in aerodynamics that typically taxes computational resources heavily. We present results which display little to no degradation in prediction accuracy, while reducing the online optimization cost by orders of magnitude. We consider NACA airfoils as a test case for our proposed approach, as their shape can be easily defined by the four-digit parametrization. We successfully optimize the constrained NACA four-digit problem with respect to maximizing the lift-to-drag ratio and validate all results by comparing them to a high-order CFD solver. We find that DeepONets have low generalization error, making them ideal for generating solutions of unseen shapes. Specifically, pressure, density, and velocity fields are accurately inferred at a fraction of a second, hence enabling the use of general objective functions beyond the maximization of the lift-to-drag ratio considered in the current work.

Scalable algorithms for physics-informed neural and graph networks

Physics-informed machine learning (PIML) has emerged as a promising new approach for simulating complex physical and biological systems that are governed by complex multiscale processes for which some data are also available. In some instances, the objective is to discover part of the hidden physics from the available data, and PIML has been shown to be particularly effective for such problems for which conventional methods may fail. Unlike commercial machine learning where training of deep neural networks requires big data, in PIML big data are not available. Instead, we can train such networks from additional information obtained by employing the physical laws and evaluating them at random points in the space-time domain. Such physics-informed machine learning integrates multimodality and multifidelity data with mathematical models, and implements them using neural networks or graph networks. Here, we review some of the prevailing trends in embedding physics into machine learning, using physics-informed neural networks (PINNs) based primarily on feed-forward neural networks and automatic differentiation. For more complex systems or systems of systems and unstructured data, graph neural networks (GNNs) present some distinct advantages, and here we review how physics-informed learning can be accomplished with GNNs based on graph exterior calculus to construct differential operators; we refer to these architectures as physics-informed graph networks (PIGNs). We present representative examples for both forward and inverse problems and discuss what advances are needed to scale up PINNs, PIGNs and more broadly GNNs for large-scale engineering problems.