Hao Xu

Hao Xu, Junsheng Zeng, Dongxiao Zhang

Data-driven discovery of PDEs has made tremendous progress recently, and many canonical PDEs have been discovered successfully for proof-of-concept. However, determining the most proper PDE without prior references remains challenging in terms of practical applications. In this work, a physics-informed information criterion (PIC) is proposed to measure the parsimony and precision of the discovered PDE synthetically. The proposed PIC achieves state-of-the-art robustness to highly noisy and sparse data on seven canonical PDEs from different physical scenes, which confirms its ability to handle difficult situations. The PIC is also employed to discover unrevealed macroscale governing equations from microscopic simulation data in an actual physical scene. The results show that the discovered macroscale PDE is precise and parsimonious, and satisfies underlying symmetries, which facilitates understanding and simulation of the physical process. The proposition of PIC enables practical applications of PDE discovery in discovering unrevealed governing equations in broader physical scenes.

Hao Xu, Yuntian Chen, Dongxiao Zhang

Knowledge constitutes the accumulated understanding and experience that humans use to gain insight into the world. In deep learning, prior knowledge is essential for mitigating shortcomings of data-driven models, such as data dependence, generalization ability, and compliance with constraints. To enable efficient evaluation of the worth of knowledge, we present a framework inspired by interpretable machine learning. Through quantitative experiments, we assess the influence of data volume and estimation range on the worth of knowledge. Our findings elucidate the complex relationship between data and knowledge, including dependence, synergistic, and substitution effects. Our model-agnostic framework can be applied to a variety of common network architectures, providing a comprehensive understanding of the role of prior knowledge in deep learning models. It can also be used to improve the performance of informed machine learning, as well as distinguish improper prior knowledge.

Haochen Sun, Shuwen Zhang, Lujie Niu et al.

Large Language Models (LLMs) based agent systems have made great strides in real-world applications beyond traditional NLP tasks. This paper proposes a new LLM-based Multi-Agent System (LLM-MAS) benchmark, Collab-Overcooked, built on the popular Overcooked-AI game with more applicable and challenging tasks in interactive environments. Collab-Overcooked extends existing benchmarks in two novel ways. First, it provides a multi-agent framework supporting diverse tasks and objectives and encourages collaboration through natural language communication. Second, it introduces a spectrum of process-oriented evaluation metrics to assess the fine-grained collaboration capabilities of different LLM agents, a dimension often overlooked in prior work. We conduct extensive experiments with 13 popular LLMs and show that, while the LLMs exhibit a strong ability in goal interpretation, there are significant shortcomings in active collaboration and continuous adaptation, which are critical for efficiently fulfilling complex tasks. Notably, we highlight the strengths and weaknesses of LLM-MAS and provide insights for improving and evaluating LLM-MAS on a unified and open-source benchmark. The environments, 30 open-ended tasks, and the evaluation package are publicly available at https://github.com/YusaeMeow/Collab-Overcooked.

Xiangnan Yu, Hao Xu, Zhiping Mao et al.

In complex physical systems, conventional differential equations often fall short in capturing non-local and memory effects, as they are limited to local dynamics and integer-order interactions. This study introduces a stepwise data-driven framework for discovering fractional differential equations (FDEs) directly from data. FDEs, known for their capacity to model non-local dynamics with fewer parameters than integer-order derivatives, can represent complex systems with long-range interactions. Our framework applies deep neural networks as surrogate models for denoising and reconstructing sparse and noisy observations while using Gaussian-Jacobi quadrature to handle the challenges posed by singularities in fractional derivatives. To optimize both the sparse coefficients and fractional order, we employ an alternating optimization approach that combines sparse regression with global optimization techniques. We validate the framework across various datasets, including synthetic anomalous diffusion data, experimental data on the creep behavior of frozen soils, and single-particle trajectories modeled by Lévy motion. Results demonstrate the framework's robustness in identifying the structure of FDEs across diverse noise levels and its capacity to capture integer-order dynamics, offering a flexible approach for modeling memory effects in complex systems.

Hao Xu, Yuntian Chen, Rui Cao et al.

Data driven discovery of partial differential equations (PDEs) is a promising approach for uncovering the underlying laws governing complex systems. However, purely data driven techniques face the dilemma of balancing search space with optimization efficiency. This study introduces a knowledge guided approach that incorporates existing PDEs documented in a mathematical handbook to facilitate the discovery process. These PDEs are encoded as sentence like structures composed of operators and basic terms, and used to train a generative model, called EqGPT, which enables the generation of free form PDEs. A loop of generation evaluation optimization is constructed to autonomously identify the most suitable PDE. Experimental results demonstrate that this framework can recover a variety of PDE forms with high accuracy and computational efficiency, particularly in cases involving complex temporal derivatives or intricate spatial terms, which are often beyond the reach of conventional methods. The approach also exhibits generalizability to irregular spatial domains and higher dimensional settings. Notably, it succeeds in discovering a previously unreported PDE governing strongly nonlinear surface gravity waves propagating toward breaking, based on real world experimental data, highlighting its applicability to practical scenarios and its potential to support scientific discovery.

Yuntian Chen, Yingtao Luo, Qiang Liu et al.

Partial differential equations (PDEs) are concise and understandable representations of domain knowledge, which are essential for deepening our understanding of physical processes and predicting future responses. However, the PDEs of many real-world problems are uncertain, which calls for PDE discovery. We propose the symbolic genetic algorithm (SGA-PDE) to discover open-form PDEs directly from data without prior knowledge about the equation structure. SGA-PDE focuses on the representation and optimization of PDE. Firstly, SGA-PDE uses symbolic mathematics to realize the flexible representation of any given PDE, transforms a PDE into a forest, and converts each function term into a binary tree. Secondly, SGA-PDE adopts a specially designed genetic algorithm to efficiently optimize the binary trees by iteratively updating the tree topology and node attributes. The SGA-PDE is gradient-free, which is a desirable characteristic in PDE discovery since it is difficult to obtain the gradient between the PDE loss and the PDE structure. In the experiment, SGA-PDE not only successfully discovered nonlinear Burgers' equation, Korteweg-de Vries (KdV) equation, and Chafee-Infante equation, but also handled PDEs with fractional structure and compound functions that cannot be solved by conventional PDE discovery methods.

Junsheng Zeng, Hao Xu, Yuntian Chen et al.

Although deep-learning has been successfully applied in a variety of science and engineering problems owing to its strong high-dimensional nonlinear mapping capability, it is of limited use in scientific knowledge discovery. In this work, we propose a deep-learning based framework to discover the macroscopic governing equation of viscous gravity current based on high-resolution microscopic simulation data without the need for prior knowledge of underlying terms. For two typical scenarios with different viscosity ratios, the deep-learning based equations exactly capture the same dominated terms as the theoretically derived equations for describing long-term asymptotic behaviors, which validates the proposed framework. Unknown macroscopic equations are then obtained for describing short-term behaviors, and additional deep-learned compensation terms are eventually discovered. Comparison of posterior tests shows that the deep-learning based PDEs actually perform better than the theoretically derived PDEs in predicting evolving viscous gravity currents for both long-term and short-term regimes. Moreover, the proposed framework is proven to be very robust against non-biased data noise for training, which is up to 20%. Consequently, the presented deep-learning framework shows considerable potential for discovering unrevealed intrinsic laws in scientific semantic space from raw experimental or simulation results in data space.

Hao Xu, Dongxiao Zhang

Data-driven discovery of partial differential equations (PDEs) has achieved considerable development in recent years. Several aspects of problems have been resolved by sparse regression-based and neural network-based methods. However, the performances of existing methods lack stability when dealing with complex situations, including sparse data with high noise, high-order derivatives and shock waves, which bring obstacles to calculating derivatives accurately. Therefore, a robust PDE discovery framework, called the robust deep learning-genetic algorithm (R-DLGA), that incorporates the physics-informed neural network (PINN), is proposed in this work. In the framework, a preliminary result of potential terms provided by the deep learning-genetic algorithm is added into the loss function of the PINN as physical constraints to improve the accuracy of derivative calculation. It assists to optimize the preliminary result and obtain the ultimately discovered PDE by eliminating the error compensation terms. The stability and accuracy of the proposed R-DLGA in several complex situations are examined for proof-and-concept, and the results prove that the proposed framework is able to calculate derivatives accurately with the optimization of PINN and possesses surprising robustness to complex situations, including sparse data with high noise, high-order derivatives, and shock waves.

Hao Xu, Dongxiao Zhang, Nanzhe Wang

Data-driven discovery of partial differential equations (PDEs) has attracted increasing attention in recent years. Although significant progress has been made, certain unresolved issues remain. For example, for PDEs with high-order derivatives, the performance of existing methods is unsatisfactory, especially when the data are sparse and noisy. It is also difficult to discover heterogeneous parametric PDEs where heterogeneous parameters are embedded in the partial differential operators. In this work, a new framework combining deep-learning and integral form is proposed to handle the above-mentioned problems simultaneously, and improve the accuracy and stability of PDE discovery. In the framework, a deep neural network is firstly trained with observation data to generate meta-data and calculate derivatives. Then, a unified integral form is defined, and the genetic algorithm is employed to discover the best structure. Finally, the value of parameters is calculated, and whether the parameters are constants or variables is identified. Numerical experiments proved that our proposed algorithm is more robust to noise and more accurate compared with existing methods due to the utilization of integral form. Our proposed algorithm is also able to discover PDEs with high-order derivatives or heterogeneous parameters accurately with sparse and noisy data.

Hao Xu, Dongxiao Zhang, Junsheng Zeng

Data-driven methods have recently made great progress in the discovery of partial differential equations (PDEs) from spatial-temporal data. However, several challenges remain to be solved, including sparse noisy data, incomplete candidate library, and spatially- or temporally-varying coefficients. In this work, a new framework, which combines neural network, genetic algorithm and adaptive methods, is put forward to address all of these challenges simultaneously. In the framework, a trained neural network is utilized to calculate derivatives and generate a large amount of meta-data, which solves the problem of sparse noisy data. Next, genetic algorithm is utilized to discover the form of PDEs and corresponding coefficients with an incomplete candidate library. Finally, a two-step adaptive method is introduced to discover parametric PDEs with spatially- or temporally-varying coefficients. In this method, the structure of a parametric PDE is first discovered, and then the general form of varying coefficients is identified. The proposed algorithm is tested on the Burgers equation, the convection-diffusion equation, the wave equation, and the KdV equation. The results demonstrate that this method is robust to sparse and noisy data, and is able to discover parametric PDEs with an incomplete candidate library.

Hao Xu, Haibin Chang, Dongxiao Zhang

Data-driven methods have recently been developed to discover underlying partial differential equations (PDEs) of physical problems. However, for these methods, a complete candidate library of potential terms in a PDE are usually required. To overcome this limitation, we propose a novel framework combining deep learning and genetic algorithm, called DLGA-PDE, for discovering PDEs. In the proposed framework, a deep neural network that is trained with available data of a physical problem is utilized to generate meta-data and calculate derivatives, and the genetic algorithm is then employed to discover the underlying PDE. Owing to the merits of the genetic algorithm, such as mutation and crossover, DLGA-PDE can work with an incomplete candidate library. The proposed DLGA-PDE is tested for discovery of the Korteweg-de Vries (KdV) equation, the Burgers equation, the wave equation, and the Chaffee-Infante equation, respectively, for proof-of-concept. Satisfactory results are obtained without the need for a complete candidate library, even in the presence of noisy and limited data.