ElementKG

ElementKG is a knowledge graph centered on chemical elements, designed to summarize fundamental chemical knowledge and cover elements as well as their closely related functional groups. It organizes foundational chemical information related to elements, including element classification systems, chemical properties, inter-element relationships, and the structures and compositions of functional groups. ElementKG has been applied in the molecular representation learning framework KANO, supporting tasks such as automatically guided molecular graph augmentation, functional-group prompt generation, and the construction of high-quality, interpretable molecular representations.