Preserving Composition and Crystal Structures of Chemical Compounds in Atomic Embedding

we develop a new representation learning method in the chemistry domain. Given a large set of compounds of inorganic crystals, the extraction model learns the embeddings of atoms so that the predictive model can place them into the periodic table correctly. Our method preserves not only the compounds’ compositions but also their crystal structures. Experiments demonstrate the effectiveness of the proposed method, compared to the state-of-the-art method (in PNAS 2018).