fig3

Figure 3. Representations of molecule and crystal in inverse design. (A) An example of weighted graph and SMILES string of molecule. (B) Bag-of-atoms representation for chemical composition. This figure is quoted with permission from Pathak et al.^[51]. (C) Matrix representation for Mg-Mn-O ternary materials. This figure is quoted with permission from Kim et al.^[52]. (D) Voxel grid representation of crystal with information from CIF file. This figure is quoted with permission from Hoffmann et al.^[53]. (E) Image representation of atomic position by Gaussian kernel distribution. This figure is quoted with permission from Noh et al.^[54].