Fig. 1: Illustrations of representations for local structure and material structure.
From: Towards understanding structure–property relations in materials with interpretable deep learning
Schematics of (a) the learning recursive representation of a local structure (central atom and its neighboring atoms) within the molecular structure of phenol (C6H5OH), and (b) measurement of the global attention given to a local structure when determining representation of the molecular structure. The direction and size of each arrow indicate the degree of attention given to other atoms when establishing the representation of the local structure of a particular atom.
