2021

Spherical Message Passing for 3D Graph Networks

Liu, Yi, Wang, Limei, Liu, Meng et al.

Understand

We consider representation learning of 3D molecular graphs in which each atom is associated with a spatial position in 3D.

This is an under-explored area of research, and a principled message passing framework is currently lacking.
In this work, we conduct analyses in the spherical coordinate system (SCS) for the complete identification of 3D graph structures.
Based on such observations, we propose the spherical message passing (SMP) as a novel and powerful scheme for 3D molecular learning.

Built on

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