a new graph convolution layer that explicitly models both two and three body interactions in atomistic systems. It is achieved by composing two edge-gated graph convolution layers, the first applied to the atomistic line graph L(g) (representing triplet interactions) and the second applied to the atomistic bond graph g (representing pair interactions). The atomistic graph g consists of a node for each atom i (with atom/node representations hi), and one edge for each atom pair within a cutoff radius (with bond/pair representations eij). The atomistic line graph L(g) represents relationships between atom triplets: it has nodes corresponding to bonds (sharing representations eij with those in g) and edges corresponding to bond angles (with angle/triplet representations tijk). The line graph convolution updates the triplet representations and the pair representations; the direct graph convolution further updates the pair representations and the atom representations.
Choudhary, Kamal, and Brian DeCost. "Atomistic Line Graph Neural Network for improved materials property predictions." npj Computational Materials 7.1 (2021): 1-8.
, Graph Neural Network,
Curator: qinyang