The "Ugly Duckling" theorem potentially poses a critical problem in materials informatics and cheminformatics. Identifying significant relationships between material structures and properties can become extremely challenging without a large and diverse dataset for these fields. Therefore, the development of standardized, comprehensive databases for materials science is a pressing issue that requires collective action and coordinated effort from the global scientific community. In cheminformatics, the discussion often revolves around the correlation between molecular structure and property. For example, consider the three organic molecules illustrated in Fig. : toluene, cyclohexane, and trimethylamine. It is experimentally known that the boiling point of trimethylamine is lower than that of the other two molecules. Readers with a background in chemistry may intuitively conclude that the lower boiling point of trimethylamine is due to its smaller molecular weight.