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박태현(Taehyun Park),송준호(Junho Song),김준철(Joonchul Kim),강승표(Seungpyo Kang),원중희(Joonghee Won),백철(Chul Baik),한정임(Jungim Han),민경민(Kyoungmin Min) 대한기계학회 2023 대한기계학회 춘추학술대회 Vol.2023 No.11
The insufficient databases and the lack of studies developing surrogate models for the properties of organometallic compounds (OMCs) hamper their practical applications in industrial fields. In this study, the construction of surrogate models for the electronic properties of OMCs is demonstrated. To construct the training database, 12,500 organic materials were obtained from the Organic Materials Database. For generating features closely related to OMCs, descriptors encoding the information of metal-ligand complex, and other chemical and structural features were used. Analyzing the importance of features related to the target property was performed to obtain physicochemical insight into the properties of OMCs. Furthermore, a database composed of almost 18,000 structures of OMCs was constructed via density functional calculations for future studies. Our constructed platform with calculated databases can facilitate the screening process of OMCs effectively.