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Workshop: NeurIPS 2023 Workshop: Machine Learning and the Physical Sciences

When Black-box PDE Solvers Meet Deep Learning: End-to-End Mesh Optimization for Efficient Fluid Flow Prediction

Shaocong Ma · James Diffenderfer · Bhavya Kailkhura · Yi Zhou


Deep learning has been widely applied to solve partial differential equations (PDEs) in computational fluid dynamics. Recent research proposed a PDE correction framework that leverages deep learning to correct the solution obtained by a PDE solver on a coarse mesh. However, end-to-end training of such a PDE correction model over both solver-dependent parameters such as mesh parameters and neural network parameters requires the PDE solver to support automatic differentiation through the iterative numerical process. Such a feature is not readily available in many existing solvers. In this study, we explore the feasibility of end-to-end training of a hybrid model with a black-box PDE solver and a deep learning model for fluid flow prediction. Specifically, we investigate a hybrid model that integrates a black-box PDE solver into a differentiable deep graph neural network. To train this model, we use a zeroth-order gradient estimator to differentiate the PDE solver via forward propagation. Experiments show that the proposed approach based on zeroth-order estimator produces correction models that outperform the baseline model trained using first-order method with a frozen input mesh to the solver.

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