Partial differential equations (PDEs) are commonly derived based on empirical observations. However, recent advances of technology enable us to collect and store massive amount of data, which offers new opportunities for data-driven discovery of PDEs. In this paper, we propose a new deep neural network, called PDE-Net 2.0, to discover (time-dependent) PDEs from observed dynamic data with minor prior knowledge on the underlying mechanism that drives the dynamics. The design of PDE-Net 2.0 is based on our earlier work [1] where the original version of PDE-Net was proposed. PDE-Net 2.0 is a combination of numerical approximation of differential operators by convolutions and a symbolic multi-layer neural network for model recovery. Comparing with existing approaches, PDE-Net 2.0 has the most flexibility and expressive power by learning both differential operators and the nonlinear response function of the underlying PDE model. Numerical experiments show that the PDE-Net 2.0 has the potential to uncover the hidden PDE of the observed dynamics, and predict the dynamical behavior for a relatively long time, even in a noisy environment.

Partial differential equations (PDEs) play a prominent role in many disciplines such as applied mathematics, physics, chemistry, material science, computer science, etc. PDEs are commonly derived based on physical laws or empirical observations. However, the governing equations for many complex systems in modern applications are still not fully known. With the rapid development of sensors, computational power, and data storage in the past decade, huge quantities of data can be easily collected and efficiently stored. Such vast quantity of data offers new opportunities for data-driven discovery of hidden physical laws. Inspired by the latest development of neural network designs in deep learning, we propose a new feed-forward deep network, called PDE-Net, to fulfill two objectives at the same time: to accurately predict dynamics of complex systems and to uncover the underlying hidden PDE models. The basic idea of the proposed PDE-Net is to learn differential operators by learning convolution kernels (filters), and apply neural networks or other machine learning methods to approximate the unknown nonlinear responses. Comparing with existing approaches, which either assume the form of the nonlinear response is known or fix certain finite difference approximations of differential operators, our approach has the most flexibility by learning both differential operators and the nonlinear responses. A special feature of the proposed PDE-Net is that all filters are properly constrained, which enables us to easily identify the governing PDE models while still maintaining the expressive and predictive power of the network. These constrains are carefully designed by fully exploiting the relation between the orders of differential operators and the orders of sum rules of filters (an important concept originated from wavelet theory). We also discuss relations of the PDE-Net with some existing networks in computer vision such as Network-In-Network (NIN) and Residual Neural Network (ResNet). Numerical experiments show that the PDE-Net has the potential to uncover the hidden PDE of the observed dynamics, and predict the dynamical behavior for a relatively long time, even in a noisy environment.

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The Transformer architecture is widely used in natural language processing. Despite its success, the design principle of the Transformer remains elusive. In this paper, we provide a novel perspective towards understanding the architecture: we show that the Transformer can be mathematically interpreted as a numerical Ordinary Differential Equation (ODE) solver for a convection-diffusion equation in a multi-particle dynamic system. In particular, how words in a sentence are abstracted into contexts by passing through the layers of the Transformer can be interpreted as approximating multiple particles' movement in the space using the Lie-Trotter splitting scheme and the Euler's method. Given this ODE's perspective, the rich literature of numerical analysis can be brought to guide us in designing effective structures beyond the Transformer. As an example, we propose to replace the Lie-Trotter splitting scheme by the Strang-Marchuk splitting scheme, a scheme that is more commonly used and with much lower local truncation errors. The Strang-Marchuk splitting scheme suggests that the self-attention and position-wise feed-forward network (FFN) sub-layers should not be treated equally. Instead, in each layer, two position-wise FFN sub-layers should be used, and the self-attention sub-layer is placed in between. This leads to a brand new architecture. Such an FFN-attention-FFN layer is "Macaron-like", and thus we call the network with this new architecture the Macaron Net. Through extensive experiments, we show that the Macaron Net is superior to the Transformer on both supervised and unsupervised learning tasks. The reproducible codes and pretrained models can be found at https://github.com/zhuohan123/macaron-net