Regime switching is ubiquitous in many complex dynamical systems with multiscale features, chaotic behavior, and extreme events. In this paper, a causation entropy boosting (CEBoosting) strategy is developed to facilitate the detection of regime switching and the discovery of the dynamics associated with the new regime via online model identification. The causation entropy, which can be efficiently calculated, provides a logic value of each candidate function in a pre-determined library. The reversal of one or a few such causation entropy indicators associated with the model calibrated for the current regime implies the detection of regime switching. Despite the short length of each batch formed by the sequential data, the accumulated value of causation entropy corresponding to a sequence of data batches leads to a robust indicator. With the detected rectification of the model structure, the subsequent parameter estimation becomes a quadratic optimization problem, which is solved using closed analytic formulae. Using the Lorenz 96 model, it is shown that the causation entropy indicator can be efficiently calculated, and the method applies to moderately large dimensional systems. The CEBoosting algorithm is also adaptive to the situation with partial observations. It is shown via a stochastic parameterized model that the CEBoosting strategy can be combined with data assimilation to identify regime switching triggered by the unobserved latent processes. In addition, the CEBoosting method is applied to a nonlinear paradigm model for topographic mean flow interaction, demonstrating the online detection of regime switching in the presence of strong intermittency and extreme events.
Closure models are widely used in simulating complex multiscale dynamical systems such as turbulence and the earth system, for which direct numerical simulation that resolves all scales is often too expensive. For those systems without a clear scale separation, deterministic and local closure models often lack enough generalization capability, which limits their performance in many real-world applications. In this work, we propose a data-driven modeling framework for constructing stochastic and non-local closure models via conditional diffusion model and neural operator. Specifically, the Fourier neural operator is incorporated into a score-based diffusion model, which serves as a data-driven stochastic closure model for complex dynamical systems governed by partial differential equations (PDEs). We also demonstrate how accelerated sampling methods can improve the efficiency of the data-driven stochastic closure model. The results show that the proposed methodology provides a systematic approach via generative machine learning techniques to construct data-driven stochastic closure models for multiscale dynamical systems with continuous spatiotemporal fields.
Data-driven modeling techniques have been explored in the spatial-temporal modeling of complex dynamical systems for many engineering applications. However, a systematic approach is still lacking to leverage the information from different types of data, e.g., with different spatial and temporal resolutions, and the combined use of short-term trajectories and long-term statistics. In this work, we build on the recent progress of neural operator and present a data-driven modeling framework called neural dynamical operator that is continuous in both space and time. A key feature of the neural dynamical operator is the resolution-invariance with respect to both spatial and temporal discretizations, without demanding abundant training data in different temporal resolutions. To improve the long-term performance of the calibrated model, we further propose a hybrid optimization scheme that leverages both gradient-based and derivative-free optimization methods and efficiently trains on both short-term time series and long-term statistics. We investigate the performance of the neural dynamical operator with three numerical examples, including the viscous Burgers' equation, the Navier-Stokes equations, and the Kuramoto-Sivashinsky equation. The results confirm the resolution-invariance of the proposed modeling framework and also demonstrate stable long-term simulations with only short-term time series data. In addition, we show that the proposed model can better predict long-term statistics via the hybrid optimization scheme with a combined use of short-term and long-term data.
This contribution is concerned with the following issue: can pretrained large language models (LLMs) be refined and customized to the point where they become virtual assistants helping experts with the effective use of a simulation tool? In this case study, the ``simulation tool'' considered is PyChrono, an open source multi-physics dynamics engine for multibody systems. We present a framework for refining and customizing both open- and closed-source LLMs to harness the power of AI in generating scripts that perform PyChrono virtual experiments. We refine and customize several classes of LLMs through a process that leads to a quantifiable improvement in the quality of the generated PyChrono simulation scripts. These scripts can range from simple single-pendulum simulations to complex virtual experiments involving full vehicles on deformable terrain. While the generated scripts are rarely perfect, they often serve as strong starting points for the user to modify and improve on. Additionally, the LLM can answer specific API questions about the simulator, or recommend modeling approaches. The framework discussed is general and can be applied to lower the entry barrier for simulation tools associated with other application domains.
Jingquan Wang, Harry Zhang, Khailanii Slaton et al.
Recently, the integration of advanced simulation technologies with artificial intelligence (AI) is revolutionizing science and engineering research. ChronoLlama introduces a novel framework that customizes the open-source LLMs, specifically for code generation, paired with PyChrono for multi-physics simulations. This integration aims to automate and improve the creation of simulation scripts, thus enhancing model accuracy and efficiency. This combination harnesses the speed of AI-driven code generation with the reliability of physics-based simulations, providing a powerful tool for researchers and engineers. Empirical results indicate substantial enhancements in simulation setup speed, accuracy of the generated codes, and overall computational efficiency. ChronoLlama not only expedites the development and testing of multibody systems but also spearheads a scalable, AI-enhanced approach to managing intricate mechanical simulations. This pioneering integration of cutting-edge AI with traditional simulation platforms represents a significant leap forward in automating and optimizing design processes in engineering applications.
Jin-Long Wu, Matthew E. Levine, Tapio Schneider et al.
Complex dynamical systems are notoriously difficult to model because some degrees of freedom (e.g., small scales) may be computationally unresolvable or are incompletely understood, yet they are dynamically important. For example, the small scales of cloud dynamics and droplet formation are crucial for controlling climate, yet are unresolvable in global climate models. Semi-empirical closure models for the effects of unresolved degrees of freedom often exist and encode important domain-specific knowledge. Building on such closure models and correcting them through learning the structural errors can be an effective way of fusing data with domain knowledge. Here we describe a general approach, principles, and algorithms for learning about structural errors. Key to our approach is to include structural error models inside the models of complex systems, for example, in closure models for unresolved scales. The structural errors then map, usually nonlinearly, to observable data. As a result, however, mismatches between model output and data are only indirectly informative about structural errors, due to a lack of labeled pairs of inputs and outputs of structural error models. Additionally, derivatives of the model may not exist or be readily available. We discuss how structural error models can be learned from indirect data with derivative-free Kalman inversion algorithms and variants, how sparsity constraints enforce a "do no harm" principle, and various ways of modeling structural errors. We also discuss the merits of using non-local and/or stochastic error models. In addition, we demonstrate how data assimilation techniques can assist the learning about structural errors in non-ergodic systems. The concepts and algorithms are illustrated in two numerical examples based on the Lorenz-96 system and a human glucose-insulin model.
A new knowledge-based and machine learning hybrid modeling approach, called conditional Gaussian neural stochastic differential equation (CGNSDE), is developed to facilitate modeling complex dynamical systems and implementing analytic formulae of the associated data assimilation (DA). In contrast to the standard neural network predictive models, the CGNSDE is designed to effectively tackle both forward prediction tasks and inverse state estimation problems. The CGNSDE starts by exploiting a systematic causal inference via information theory to build a simple knowledge-based nonlinear model that nevertheless captures as much explainable physics as possible. Then, neural networks are supplemented to the knowledge-based model in a specific way, which not only characterizes the remaining features that are challenging to model with simple forms but also advances the use of analytic formulae to efficiently compute the nonlinear DA solution. These analytic formulae are used as an additional computationally affordable loss to train the neural networks that directly improve the DA accuracy. This DA loss function promotes the CGNSDE to capture the interactions between state variables and thus advances its modeling skills. With the DA loss, the CGNSDE is more capable of estimating extreme events and quantifying the associated uncertainty. Furthermore, crucial physical properties in many complex systems, such as the translate-invariant local dependence of state variables, can significantly simplify the neural network structures and facilitate the CGNSDE to be applied to high-dimensional systems. Numerical experiments based on chaotic systems with intermittency and strong non-Gaussian features indicate that the CGNSDE outperforms knowledge-based regression models, and the DA loss further enhances the modeling skills of the CGNSDE.
A discrete-time conditional Gaussian Koopman network (CGKN) is developed in this work to learn surrogate models that can perform efficient state forecast and data assimilation (DA) for high-dimensional complex dynamical systems, e.g., systems governed by nonlinear partial differential equations (PDEs). Focusing on nonlinear partially observed systems that are common in many engineering and earth science applications, this work exploits Koopman embedding to discover a proper latent representation of the unobserved system states, such that the dynamics of the latent states are conditional linear, i.e., linear with the given observed system states. The modeled system of the observed and latent states then becomes a conditional Gaussian system, for which the posterior distribution of the latent states is Gaussian and can be efficiently evaluated via analytical formulae. The analytical formulae of DA facilitate the incorporation of DA performance into the learning process of the modeled system, which leads to a framework that unifies scientific machine learning (SciML) and data assimilation. The performance of discrete-time CGKN is demonstrated on several canonical problems governed by nonlinear PDEs with intermittency and turbulent features, including the viscous Burgers' equation, the Kuramoto-Sivashinsky equation, and the 2-D Navier-Stokes equations, with which we show that the discrete-time CGKN framework achieves comparable performance as the state-of-the-art SciML methods in state forecast and provides efficient and accurate DA results. The discrete-time CGKN framework also serves as an example to illustrate unifying the development of SciML models and their other outer-loop applications such as design optimization, inverse problems, and optimal control.
Bayesian experimental design (BED) offers a principled framework for optimizing data acquisition by leveraging probabilistic inference. However, practical implementations of BED are often compromised by model discrepancy, i.e., the mismatch between predictive models and true physical systems, which can potentially lead to biased parameter estimates. While data-driven approaches have been recently explored to characterize the model discrepancy, the resulting high-dimensional parameter space poses severe challenges for both Bayesian updating and design optimization. In this work, we propose a hybrid BED framework enabled by auto-differentiable ensemble Kalman inversion (AD-EKI) that addresses these challenges by providing a computationally efficient, gradient-free alternative to estimate the information gain for high-dimensional network parameters. The AD-EKI allows a differentiable evaluation of the utility function in BED and thus facilitates the use of standard gradient-based methods for design optimization. In the proposed hybrid framework, we iteratively optimize experimental designs, decoupling the inference of low-dimensional physical parameters handled by standard BED methods, from the high-dimensional model discrepancy handled by AD-EKI. The identified optimal designs for the model discrepancy enable us to systematically collect informative data for its calibration. The performance of the proposed method is studied by a classical convection-diffusion BED example, and the hybrid framework enabled by AD-EKI efficiently identifies informative data to calibrate the model discrepancy and robustly infers the unknown physical parameters in the modeled system. Besides addressing the challenges of BED with model discrepancy, AD-EKI also potentially fosters efficient and scalable frameworks in many other areas with bilevel optimization, such as meta-learning and structure optimization.
Generative adversarial networks (GANs) were initially proposed to generate images by learning from a large number of samples. Recently, GANs have been used to emulate complex physical systems such as turbulent flows. However, a critical question must be answered before GANs can be considered trusted emulators for physical systems: do GANs-generated samples conform to the various physical constraints? These include both deterministic constraints (e.g., conservation laws) and statistical constraints (e.g., energy spectrum of turbulent flows). The latter have been studied in a companion paper (Wu et al., Enforcing statistical constraints in generative adversarial networks for modeling chaotic dynamical systems. Journal of Computational Physics. 406, 109209, 2020). In the present work, we enforce deterministic yet imprecise constraints on GANs by incorporating them into the loss function of the generator. We evaluate the performance of physics-constrained GANs on two representative tasks with geometrical constraints (generating points on circles) and differential constraints (generating divergence-free flow velocity fields), respectively. In both cases, the constrained GANs produced samples that conform to the underlying constraints rather accurately, even though the constraints are only enforced up to a specified interval. More importantly, the imposed constraints significantly accelerate the convergence and improve the robustness in the training, indicating that they serve as a physics-based regularization. These improvements are noteworthy, as the convergence and robustness are two well-known obstacles in the training of GANs.
Jin-Long Wu, Karthik Kashinath, Adrian Albert et al.
Simulating complex physical systems often involves solving partial differential equations (PDEs) with some closures due to the presence of multi-scale physics that cannot be fully resolved. Therefore, reliable and accurate closure models for unresolved physics remains an important requirement for many computational physics problems, e.g., turbulence simulation. Recently, several researchers have adopted generative adversarial networks (GANs), a novel paradigm of training machine learning models, to generate solutions of PDEs-governed complex systems without having to numerically solve these PDEs. However, GANs are known to be difficult in training and likely to converge to local minima, where the generated samples do not capture the true statistics of the training data. In this work, we present a statistical constrained generative adversarial network by enforcing constraints of covariance from the training data, which results in an improved machine-learning-based emulator to capture the statistics of the training data generated by solving fully resolved PDEs. We show that such a statistical regularization leads to better performance compared to standard GANs, measured by (1) the constrained model's ability to more faithfully emulate certain physical properties of the system and (2) the significantly reduced (by up to 80%) training time to reach the solution. We exemplify this approach on the Rayleigh-Benard convection, a turbulent flow system that is an idealized model of the Earth's atmosphere. With the growth of high-fidelity simulation databases of physical systems, this work suggests great potential for being an alternative to the explicit modeling of closures or parameterizations for unresolved physics, which are known to be a major source of uncertainty in simulating multi-scale physical systems, e.g., turbulence or Earth's climate.