arXiv:2602.17350cs.LGcond-mat.soft2026-02被引 1

发现机器学习分类绳结时依赖几何特征而非拓扑本质,提出可复现的纯净数据集。

Shortcut learning in geometric knot classification

  • 通过分子动力学模拟生成绳结数据,揭示模型依赖非拓扑几何特征
  • 构建公开数据集与代码,确保绳结拓扑固定而几何空间可控制
  • 为未来可信的绳结机器学习研究提供可靠基准和方法论

闭合曲线的拓扑分类是低维拓扑中的核心问题,应用涵盖蛋白质折叠、聚合物物理乃至磁流体动力学。关键在于判断两个闭合弧的嵌入是否在环境同胚下等价。鉴于神经网络在复杂分类任务中的出色表现,自然可探索用机器学习(ML)解决绳结分类问题。本文研究了机器学习在解决该挑战时普遍采用的捷径方法,特别发现:由多边形绳结的分子动力学模拟生成的训练数据中隐藏着非拓扑特征,这些特征被模型用于正向分类。为此,本文建立了公开可用的(i)数据集,旨在消除非拓扑特征分类的可能性;(ii)代码工具,可生成拓扑固定但几何状态空间可控的绳结嵌入。本工作为未来基于机器学习的复杂几何绳结分类研究提供了严谨基础,有望加速该领域进展。

原文摘要 · Abstract (English)

Classifying the topology of closed curves is a central problem in low dimensional topology with applications beyond mathematics spanning protein folding, polymer physics and even magnetohydrodynamics. The central problem is how to determine whether two embeddings of a closed arc are equivalent under ambient isotopy. Given the striking ability of neural networks to solve complex classification tasks, it is therefore natural to ask if the knot classification problem can be tackled using Machine Learning (ML). In this paper, we investigate generic shortcut methods employed by ML to solve the knot classification challenge and specifically discover hidden non-topological features in training data generated through Molecular Dynamics simulations of polygonal knots that are used by ML to arrive to positive classifications results. We then provide a rigorous foundation for future attempts to tackle the knot classification challenge using ML by developing a publicly-available (i) dataset, that aims to remove the potential of non-topological feature classification and (ii) code, that can generate knot embeddings that faithfully explore chosen geometric state space with fixed knot topology. We expect that our work will accelerate the development of ML models that can solve complex geometric knot classification challenges.

绳结分类机器学习拓扑几何数据集

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