From Equations to Insights: Unraveling Symbolic Structures in PDEs with LLMs

Motivated by the remarkable success of artificial intelligence (AI) across diverse fields, the application of AI to solve scientific problems-often formulated as partial differential equations (PDEs)-has garnered increasing attention. While most existing research concentrates on theoretical properties (such as well-posedness, regularity, and continuity) of the solutions, alongside direct AI-driven methods for solving PDEs, the challenge of uncovering symbolic relationships within these equations remains largely unexplored. In this paper, we propose leveraging large language models (LLMs) to learn such symbolic relationships. Our results demonstrate that LLMs can effectively predict the operators involved in PDE solutions by utilizing the symbolic information in the PDEs. Furthermore, we show that discovering these symbolic relationships can substantially improve both the efficiency and accuracy of the finite expression method for finding analytical approximation of PDE solutions, delivering a fully interpretable solution pipeline. This work opens new avenues for understanding the symbolic structure of scientific problems and advancing their solution processes.

Parsing the Language of Expression: Enhancing Symbolic Regression with Domain-Aware Symbolic Priors

Symbolic regression is essential for deriving interpretable expressions that elucidate complex phenomena by exposing the underlying mathematical and physical relationships in data. In this paper, we present an advanced symbolic regression method that integrates symbol priors from diverse scientific domains - including physics, biology, chemistry, and engineering - into the regression process. By systematically analyzing domain-specific expressions, we derive probability distributions of symbols to guide expression generation. We propose novel tree-structured recurrent neural networks (RNNs) that leverage these symbol priors, enabling domain knowledge to steer the learning process. Additionally, we introduce a hierarchical tree structure for representing expressions, where unary and binary operators are organized to facilitate more efficient learning. To further accelerate training, we compile characteristic expression blocks from each domain and include them in the operator dictionary, providing relevant building blocks. Experimental results demonstrate that leveraging symbol priors significantly enhances the performance of symbolic regression, resulting in faster convergence and higher accuracy.

Curse of Dimensionality in Neural Network Optimization

The curse of dimensionality in neural network optimization under the mean-field regime is studied. It is demonstrated that when a shallow neural network with a Lipschitz continuous activation function is trained using either empirical or population risk to approximate a target function that is $r$ times continuously differentiable on $[0,1]^d$, the population risk may not decay at a rate faster than $t^{-\frac{4r}{d-2r}}$, where $t$ is an analog of the total number of optimization iterations. This result highlights the presence of the curse of dimensionality in the optimization computation required to achieve a desired accuracy. Instead of analyzing parameter evolution directly, the training dynamics are examined through the evolution of the parameter distribution under the 2-Wasserstein gradient flow. Furthermore, it is established that the curse of dimensionality persists when a locally Lipschitz continuous activation function is employed, where the Lipschitz constant in $[-x,x]$ is bounded by $O(x^\delta)$ for any $x \in \mathbb{R}$. In this scenario, the population risk is shown to decay at a rate no faster than $t^{-\frac{(4+2\delta)r}{d-2r}}$. To the best of our knowledge, this work is the first to analyze the impact of function smoothness on the curse of dimensionality in neural network optimization theory.

PINS: Proximal Iterations with Sparse Newton and Sinkhorn for Optimal Transport

Optimal transport (OT) is a critical problem in optimization and machine learning, where accuracy and efficiency are paramount. Although entropic regularization and the Sinkhorn algorithm improve scalability, they frequently encounter numerical instability and slow convergence, especially when the regularization parameter is small. In this work, we introduce Proximal Iterations with Sparse Newton and Sinkhorn methods (PINS) to efficiently compute highly accurate solutions for large-scale OT problems. A reduced computational complexity through overall sparsity and global convergence are guaranteed by rigorous theoretical analysis. Our approach offers three key advantages: it achieves accuracy comparable to exact solutions, progressively accelerates each iteration for greater efficiency, and enhances robustness by reducing sensitivity to regularization parameters. Extensive experiments confirm these advantages, demonstrating superior performance compared to related methods.

Towards Better Generalization: Weight Decay Induces Low-rank Bias for Neural Networks

We study the implicit bias towards low-rank weight matrices when training neural networks (NN) with Weight Decay (WD). We prove that when a ReLU NN is sufficiently trained with Stochastic Gradient Descent (SGD) and WD, its weight matrix is approximately a rank-two matrix. Empirically, we demonstrate that WD is a necessary condition for inducing this low-rank bias across both regression and classification tasks. Our work differs from previous studies as our theoretical analysis does not rely on common assumptions regarding the training data distribution, optimality of weight matrices, or specific training procedures. Furthermore, by leveraging the low-rank bias, we derive improved generalization error bounds and provide numerical evidence showing that better generalization can be achieved. Thus, our work offers both theoretical and empirical insights into the strong generalization performance of SGD when combined with WD.

Solving High-Dimensional Partial Integral Differential Equations: The Finite Expression Method

In this paper, we introduce a new finite expression method (FEX) to solve high-dimensional partial integro-differential equations (PIDEs). This approach builds upon the original FEX and its inherent advantages with new advances: 1) A novel method of parameter grouping is proposed to reduce the number of coefficients in high-dimensional function approximation; 2) A Taylor series approximation method is implemented to significantly improve the computational efficiency and accuracy of the evaluation of the integral terms of PIDEs. The new FEX based method, denoted FEX-PG to indicate the addition of the parameter grouping (PG) step to the algorithm, provides both high accuracy and interpretable numerical solutions, with the outcome being an explicit equation that facilitates intuitive understanding of the underlying solution structures. These features are often absent in traditional methods, such as finite element methods (FEM) and finite difference methods, as well as in deep learning-based approaches. To benchmark our method against recent advances, we apply the new FEX-PG to solve benchmark PIDEs in the literature. In high-dimensional settings, FEX-PG exhibits strong and robust performance, achieving relative errors on the order of single precision machine epsilon.

Accelerating Multi-Block Constrained Optimization Through Learning to Optimize

Learning to Optimize (L2O) approaches, including algorithm unrolling, plug-and-play methods, and hyperparameter learning, have garnered significant attention and have been successfully applied to the Alternating Direction Method of Multipliers (ADMM) and its variants. However, the natural extension of L2O to multi-block ADMM-type methods remains largely unexplored. Such an extension is critical, as multi-block methods leverage the separable structure of optimization problems, offering substantial reductions in per-iteration complexity. Given that classical multi-block ADMM does not guarantee convergence, the Majorized Proximal Augmented Lagrangian Method (MPALM), which shares a similar form with multi-block ADMM and ensures convergence, is more suitable in this setting. Despite its theoretical advantages, MPALM's performance is highly sensitive to the choice of penalty parameters. To address this limitation, we propose a novel L2O approach that adaptively selects this hyperparameter using supervised learning. We demonstrate the versatility and effectiveness of our method by applying it to the Lasso problem and the optimal transport problem. Our numerical results show that the proposed framework outperforms popular alternatives. Given its applicability to generic linearly constrained composite optimization problems, this work opens the door to a wide range of potential real-world applications.

Optimal Neural Network Approximation for High-Dimensional Continuous Functions

Recently, the authors of Shen Yang Zhang (JMLR, 2022) developed a neural network with width $36d(2d + 1)$ and depth $11$, which utilizes a special activation function called the elementary universal activation function, to achieve the super approximation property for functions in $C([a,b]^d)$. That is, the constructed network only requires a fixed number of neurons to approximate a $d$-variate continuous function on a $d$-dimensional hypercube with arbitrary accuracy. Their network uses $\mathcal{O}(d^2)$ fixed neurons. One natural question to address is whether we can reduce the number of these neurons in such a network. By leveraging a variant of the Kolmogorov Superposition Theorem, our analysis shows that there is a neural network generated by the elementary universal activation function with only $366d +365$ fixed, intrinsic (non-repeated) neurons that attains this super approximation property. Furthermore, we present a family of continuous functions that requires at least width $d$, and therefore at least $d$ intrinsic neurons, to achieve arbitrary accuracy in its approximation. This shows that the requirement of $\mathcal{O}(d)$ intrinsic neurons is optimal in the sense that it grows linearly with the input dimension $d$, unlike some approximation methods where parameters may grow exponentially with $d$.

Vertex Exchange Method for a Class of Quadratic Programming Problems

A vertex exchange method is proposed for solving the strongly convex quadratic program subject to the generalized simplex constraint. We conduct rigorous convergence analysis for the proposed algorithm and demonstrate its essential roles in solving some important classes of constrained convex optimization. To get a feasible initial point to execute the algorithm, we also present and analyze a highly efficient semismooth Newton method for computing the projection onto the generalized simplex. The excellent practical performance of the proposed algorithms is demonstrated by a set of extensive numerical experiments. Our theoretical and numerical results further motivate the potential applications of the considered model and the proposed algorithms.

FMint: Bridging Human Designed and Data Pretrained Models for Differential Equation Foundation Model

Human-designed algorithms have long been fundamental in solving a variety of scientific and engineering challenges. Recently, data-driven deep learning methods have also risen to prominence, offering innovative solutions across numerous scientific fields. While traditional algorithms excel in capturing the core aspects of specific problems, they often lack the flexibility needed for varying problem conditions due to the absence of specific data. Conversely, while data-driven approaches utilize vast datasets, they frequently fall short in domain-specific knowledge. To bridge these gaps, we introduce \textbf{FMint} (Foundation Model based on Initialization), a generative pre-trained model that synergizes the precision of human-designed algorithms with the adaptability of data-driven methods. This model is specifically engineered for high-accuracy simulation of dynamical systems. Starting from initial trajectories provided by conventional methods, FMint quickly delivers highly accurate solutions. It incorporates in-context learning and has been pre-trained on a diverse corpus of 500,000 dynamical systems, showcasing exceptional generalization across a broad spectrum of real-world applications. By effectively combining algorithmic rigor with data-driven flexibility, FMint sets the stage for the next generation of scientific foundation models, tackling complex problems with both efficiency and high accuracy.