Integrating Neural Operators with Diffusion Models Improves Spectral Representation in Turbulence Modeling

We integrate neural operators with diffusion models to address the spectral limitations of neural operators in surrogate modeling of turbulent flows. While neural operators offer computational efficiency, they exhibit deficiencies in capturing high-frequency flow dynamics, resulting in overly smooth approximations. To overcome this, we condition diffusion models on neural operators to enhance the resolution of turbulent structures. Our approach is validated for different neural operators on diverse datasets, including a high Reynolds number jet flow simulation and experimental Schlieren velocimetry. The proposed method significantly improves the alignment of predicted energy spectra with true distributions compared to neural operators alone. Additionally, proper orthogonal decomposition analysis demonstrates enhanced spectral fidelity in space-time. This work establishes a new paradigm for combining generative models with neural operators to advance surrogate modeling of turbulent systems, and it can be used in other scientific applications that involve microstructure and high-frequency content. See our project page: vivekoommen.github.io/NO_DM

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.

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.

GPT vs Human for Scientific Reviews: A Dual Source Review on Applications of ChatGPT in Science

The new polymath Large Language Models (LLMs) can speed-up greatly scientific reviews, possibly using more unbiased quantitative metrics, facilitating cross-disciplinary connections, and identifying emerging trends and research gaps by analyzing large volumes of data. However, at the present time, they lack the required deep understanding of complex methodologies, they have difficulty in evaluating innovative claims, and they are unable to assess ethical issues and conflicts of interest. Herein, we consider 13 GPT-related papers across different scientific domains, reviewed by a human reviewer and SciSpace, a large language model, with the reviews evaluated by three distinct types of evaluators, namely GPT-3.5, a crowd panel, and GPT-4. We found that 50% of SciSpace's responses to objective questions align with those of a human reviewer, with GPT-4 (informed evaluator) often rating the human reviewer higher in accuracy, and SciSpace higher in structure, clarity, and completeness. In subjective questions, the uninformed evaluators (GPT-3.5 and crowd panel) showed varying preferences between SciSpace and human responses, with the crowd panel showing a preference for the human responses. However, GPT-4 rated them equally in accuracy and structure but favored SciSpace for completeness.

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.

Learning two-phase microstructure evolution using neural operators and autoencoder architectures

Phase-field modeling is an effective mesoscale method for capturing the evolution dynamics of materials, e.g., in spinodal decomposition of a two-phase mixture. However, the accuracy of high-fidelity phase field models comes at a substantial computational cost. Hence, fast and generalizable surrogate models are needed to alleviate the cost in computationally taxing processes such as in optimization and design of materials. The intrinsic discontinuous nature of the physical phenomena incurred by the presence of sharp phase boundaries makes the training of the surrogate model cumbersome. We develop a new framework that integrates a convolutional autoencoder architecture with a deep neural operator (DeepONet) to learn the dynamic evolution of a two-phase mixture. We utilize the convolutional autoencoder to provide a compact representation of the microstructure data in a low-dimensional latent space. DeepONet, which consists of two sub-networks, one for encoding the input function at a fixed number of sensors locations (branch net) and another for encoding the locations for the output functions (trunk net), learns the mesoscale dynamics of the microstructure evolution in the latent space. The decoder part of the convolutional autoencoder can then reconstruct the time-evolved microstructure from the DeepONet predictions. The result is an efficient and accurate accelerated phase-field framework that outperforms other neural-network-based approaches while at the same time being robust to noisy inputs.