用标量模型高效表示球张量,兼顾对称性与计算效率
Representing spherical tensors with scalar-based machine-learning models
- 将球张量分解为坐标标量函数与对称张量基的乘积
- 在保持对称性前提下,实现快速且简洁的模型设计
- 适合需要高效3D点云建模的研究者使用
旋转对称性在物理学中具有核心地位,为描述三维物体(从原子到宏观尺度)在刚体旋转下的性质变换提供了优雅框架。等变3D点云模型通过组合球张量中间表示,能完全符合旋转群结构地近似结构-性质关系。然而,对称性约束使该方法计算复杂且实现繁琐,因此当前更流行无约束架构,通过训练过程学习近似对称性。本文探索第三条路径:将等变函数表示为点云坐标上的标量函数与一组具备适当对称性的张量基的乘积。我们还提出了通用表达式的近似形式,虽不具万有逼近性,但计算快速、实现简单,在实际场景中表现准确。
原文摘要 · Abstract (English)
Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects -- from atoms to the macroscopic scale -- transform under the action of rigid rotations. Equivariant models of 3D point clouds are able to approximate structure-property relations in a way that is fully consistent with the structure of the rotation group, by combining intermediate representations that are themselves spherical tensors. The symmetry constraints however make this approach computationally demanding and cumbersome to implement, which motivates increasingly popular unconstrained architectures that learn approximate symmetries as part of the training process. In this work, we explore a third route to tackle this learning problem, where equivariant functions are expressed as the product of a scalar function of the point cloud coordinates and a small basis of tensors with the appropriate symmetry. We also propose approximations of the general expressions that, while lacking universal approximation properties, are fast, simple to implement, and accurate in practical settings.
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