论文标题
具有约束的模棱两可的图形力学网络
Equivariant Graph Mechanics Networks with Constraints
论文作者
论文摘要
在多个交互对象上学习有关关系和动态的推理是机器学习中的一个具有挑战性的话题。挑战主要源于相互作用系统是指数式组成,对称性和通常被几何构成的。当前的方法,尤其是基于模棱两可的图形神经网络(GNN)的方法,已针对前两个挑战,但对于受约束的系统仍然不成熟。在本文中,我们提出了图形力学网络(GMN),该网络是合并有效的,等效性和约束意识的。 GMN的核心是,它通过广义坐标代表结构对象的正向运动学信息(位置和速度)。以这种方式,几何约束是隐性,自然地编码在正向运动学中的。此外,为了允许在GMN中传递的均值消息,我们已经开发了一种正交性与等值函数的一般形式,鉴于受约束系统的动态比不受约束的对应物更为复杂。从理论上讲,在某些条件下,所提出的均值配方被证明是普遍表现的。与最先进的GNN相比,广泛的实验在预测准确性,约束满意度和数据效率方面支持了GMN的优势,这些效率和数据效率在包括颗粒,棍棒和铰链的模拟系统上,以及两个现实世界中的分子动力学预测和人类运动捕获的现实世界数据集。
Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and commonly geometrically-constrained. Current methods, particularly the ones based on equivariant Graph Neural Networks (GNNs), have targeted on the first two challenges but remain immature for constrained systems. In this paper, we propose Graph Mechanics Network (GMN) which is combinatorially efficient, equivariant and constraint-aware. The core of GMN is that it represents, by generalized coordinates, the forward kinematics information (positions and velocities) of a structural object. In this manner, the geometrical constraints are implicitly and naturally encoded in the forward kinematics. Moreover, to allow equivariant message passing in GMN, we have developed a general form of orthogonality-equivariant functions, given that the dynamics of constrained systems are more complicated than the unconstrained counterparts. Theoretically, the proposed equivariant formulation is proved to be universally expressive under certain conditions. Extensive experiments support the advantages of GMN compared to the state-of-the-art GNNs in terms of prediction accuracy, constraint satisfaction and data efficiency on the simulated systems consisting of particles, sticks and hinges, as well as two real-world datasets for molecular dynamics prediction and human motion capture.