将数学定理转化为可训练模型,实现物理系统对称性建模
Geometric Kolmogorov-Arnold Superposition Theorem
- 基于几何群作用扩展柯尔莫哥洛夫定理,支持多种对称性
- 在分子动力学与粒子物理中实现高精度建模,性能优于传统方法
- 适合需要对称性约束的科学计算与工程仿真场景
柯尔莫哥洛夫-阿诺德定理(KAT)表明任意非线性多元函数可精确表示为有限个一元非线性函数的叠加。不同于仅提供近似表示的通用逼近定理,KAT保证了理论上的精确分解。柯尔莫哥洛夫-阿诺德网络(KAN)被提出以实现该定理,近期研究已将其与现代神经网络结合。然而,现有KAN难以有效建模需内在等变性或不变性的物理系统,如$E(3)$变换,这在诸多科学与工程应用中至关重要。本文提出KAT与KAN的新扩展,引入对$O(n)$、$O(1,n)$、$S_n$及一般$GL$群作用的等变性和不变性,实现对这类系统的精准高效建模。该方法统一了数学理论与实际架构,显著拓展了KAN的应用范围。实验验证了其在分子动力学系统和粒子物理中的有效性。
原文摘要 · Abstract (English)
The Kolmogorov-Arnold Theorem (KAT), or more generally, the Kolmogorov Superposition Theorem (KST), establishes that any non-linear multivariate function can be exactly represented as a finite superposition of non-linear univariate functions. Unlike the universal approximation theorem, which provides only an approximate representation without guaranteeing a fixed network size, KST offers a theoretically exact decomposition. The Kolmogorov-Arnold Network (KAN) was introduced as a trainable model to implement KAT, and recent advancements have adapted KAN using concepts from modern neural networks. However, KAN struggles to effectively model physical systems that require inherent equivariance or invariance geometric symmetries as $E(3)$ transformations, a key property for many scientific and engineering applications. In this work, we propose a novel extension of KAT and KAN to incorporate equivariance and invariance over various group actions, including $O(n)$, $O(1,n)$, $S_n$, and general $GL$, enabling accurate and efficient modeling of these systems. Our approach provides a unified approach that bridges the gap between mathematical theory and practical architectures for physical systems, expanding the applicability of KAN to a broader class of problems. We provide experimental validation on molecular dynamical systems and particle physics.
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