The directional message passing embeds the messages passed between atoms instead of the atoms themselves. Each message is associated with a direction in coordinate space. These directional message embeddings are rotationally equivariant since the associated directions rotate with the molecule. The message passing scheme analogous to belief propagation, which uses the directional information by transforming messages based on the angle between them. Additionally, spherical Bessel functions and spherical harmonics is used to construct theoretically well-founded, orthogonal representations that achieve better performance than the currently prevalent Gaussian radial basis representations while using fewer than 1/4 of the parameters.
Klicpera, Johannes, Janek Groß, and Stephan Günnemann. "Directional message passing for molecular graphs." arXiv preprint arXiv:2003.03123 (2020).
Directional Message Passing, Quantum Mechanical Properties,
Curator: qinyang