arXiv:2602.03082cs.LGcs.SY2026-02

提出统一框架,让神经网络在带边界的流形上保持几何约束

Geometry-Preserving Neural Architectures on Manifolds with Boundary

  • 按约束施加位置分三类架构:中间层、末层或全程
  • 证明在S²、SO(3)等流形上可精确满足几何约束,末层增强最高效
  • 适用于路径规划与蛋白质结构建模,尤其适合非凸约束场景

越来越多的神经网络架构被提出以强制几何约束,包括基于投影的网络、指数映射更新、受限输出层和流形神经微分方程。本文通过分析约束施加的位置与方式,为这些几何保持架构提供统一框架,揭示现有理论的若干空白。为填补这些空白,我们证明了在近似正则约束集(包括带边界的光滑流形)上,投影神经微分方程、中间增强架构和末层增强架构的高层逼近定理。在S²、圆盘、SO(3)上的合成动力学实验,以及在SE(3)上的真实蛋白主链数据实验表明,采用解析更新时能实现完全可行性;末层增强架构结构更简单且在多数任务中表现更优。当约束集未知时,通过小时间热核极限学习投影,展示扩散/流匹配可作为数据驱动的投影方法。此外,还验证了对非凸约束进行强制的架构在带边界的流形上路径规划中的有效性。

原文摘要 · Abstract (English)

A growing number of neural architectures have been proposed to enforce geometric constraints, including projection-based networks, exponential-map updates, constrained output layers, and manifold neural ODEs. We provide a unified framework for these geometry-preserving architectures by organizing them according to where and how constraints are enforced, either throughout the intermediate layers or only at the final output. This perspective reveals several gaps in the existing theory. To address these gaps, we prove high-level approximation theorems for projected neural ODEs, intermediate augmented architectures, and final augmented architectures on prox-regular constraint sets, including smooth manifolds with boundary. Numerical experiments on synthetic dynamics over S^2, the disk, SO(3), together with real-world protein backbone data on SE(3), demonstrate exact feasibility for analytic updates and show that the final augmentation have simpler architecture and outperform in most tasks considered. When the constraint set is unknown, we learn projections via small-time heat-kernel limits, showing diffusion/flow-matching can be used as data-based projections. Moreover, we also the demonstrate the usefulness of the architectures that enforce non-convex constraints for path planning on manifolds with boundary.

几何约束神经ODE流形学习路径规划

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