Edge-Induced-Atoms-Attention
Each Atom is represented by the weigthed sum of all linked atoms and itself
The attention weight between two atoms is induced by the Bond between them
Each Bond is represented by the weigthed sum of two linked atoms and itself
The attention weight of the three part (atom_0, atom_1 and bond) is determined by the dot-product of bond and each part
The attention for the bond consisting of multiple atoms, like π, is under development
A super Node is introduced to capture the information of the whole graph
The super Node is linked to all the atoms by a special bond, "self-link", while all the atoms are not linked to the super Node
Which means an unidirectional link is set from super Node to all atoms
"self-link" is different from any other chemical bonds, and also, each Atom is linked to itself by "self-link"
At least 24G GPU memory is required for a 6-layer model
If Edge-Attention is turned off, the demand for GPU memory is halved