用图生成模型高效发现数据背后的数学方程,避免传统方法的慢与过拟合。
Graph-Eq: Discovering Mathematical Equations using Graph Generative Models
- 将方程表示为有向无环图,用图神经网络学习其语义并生成新方程。
- 在20个已知真值方程的数据集上,多数成功找回真实方程。
- 结合变分自编码器与贝叶斯优化,实现高效、可解释的方程搜索。
发现能准确描述数据集的简洁数学方程,在多个领域具有重要价值。方程揭示变量间的显式关系,有助于深入理解数据模式。现有方程发现方法多依赖遗传编程,存在搜索慢、易过拟合的问题。本文将方程表示为有向无环图,利用图神经网络学习方程的潜在语义,并生成新方程。尽管图生成模型在其他领域表现优异,但在方程发现中仍鲜有应用。为此,我们提出Graph-EQ,一种基于条件变分自编码器(CVAE)的深度图生成模型,通过无监督学习大规模方程语料库,获得丰富的方程空间潜在表示。不直接搜索方程空间,而是采用贝叶斯优化在该潜在空间中高效探索。实验表明,Graph-EQ的编码-解码架构能准确重构输入方程;学习到的潜在表示可采样并解码为有效方程,包括训练数据中未见的新方程。进一步在20个具有已知真值方程的数据集上评估,通过贝叶斯优化探索潜在空间,Graph-EQ在多数情况下成功发现了真实方程。
原文摘要 · Abstract (English)
The ability to discover meaningful, accurate, and concise mathematical equations that describe datasets is valuable across various domains. Equations offer explicit relationships between variables, enabling deeper insights into underlying data patterns. Most existing equation discovery methods rely on genetic programming, which iteratively searches the equation space but is often slow and prone to overfitting. By representing equations as directed acyclic graphs, we leverage the use of graph neural networks to learn the underlying semantics of equations, and generate new, previously unseen equations. Although graph generative models have been shown to be successful in discovering new types of graphs in many fields, there application in discovering equations remains largely unexplored. In this work, we propose Graph-EQ, a deep graph generative model designed for efficient equation discovery. Graph-EQ uses a conditional variational autoencoder (CVAE) to learn a rich latent representation of the equation space by training it on a large corpus of equations in an unsupervised manner. Instead of directly searching the equation space, we employ Bayesian optimization to efficiently explore this learned latent space. We show that the encoder-decoder architecture of Graph-Eq is able to accurately reconstruct input equations. Moreover, we show that the learned latent representation can be sampled and decoded into valid equations, including new and previously unseen equations in the training data. Finally, we assess Graph-Eq's ability to discover equations that best fit a dataset by exploring the latent space using Bayesian optimization. Latent space exploration is done on 20 dataset with known ground-truth equations, and Graph-Eq is shown to successfully discover the grountruth equation in the majority of datasets.
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