While a traditional strategy for materials design has been to use chemical intuition and empirical rules, combining it with data science and machine learning can significantly expand the search space and accelerate the new discovery. Machine-learning models in materials science have been most extensively developed to predict properties of candidate materials, which still requires the selection of candidates. Inverting the role of machine learning to generate a candidate material with selected properties requires development of generative models for materials, as demonstrated by Prof. Jung in his recent several publications. The inverse design pipelines for inorganic solids developed by Prof. Jung are based on an invertible image-based featurization and materials structural information encoding. These proof-of-concept demonstrations opened a great possibility of inverse designing new inorganic solid-state functional materials with desired properties.

Once the materials are designed either computationally or data-driven, the next major challenge is to predict the synthesizability of the designed materials. A widely employed approximate approach is to consider the thermodynamic decomposition stability due to its simplicity of computing, but it is notorious for either producing too many candidates or missing important metastable materials. Prof. Jung introduced a machine-learning approach to quantify the probability of synthesis based on the partially supervised learning of materials database with promising accuracy. With this data-driven metric of the synthesizability score of inorganic crystals, high-throughput virtual screenings and generative models can benefit significantly by effectively reducing the chemical space that needs to be explored experimentally in the future toward more rational materials design.

Recognizing these AI-driven chemical science researches, Hanseong Son Jae Han Scholarship Foundation announced Prof. Jung as a winner of the 2021 Hanseong Science Award in Chemistry. The Hanseong Science Award was established by the Hanseong Sonjaehan Scholarship Foundation in the hopes of producing Korea's first Nobel Prize winners in science disciplines, and has been selecting young scientists who have been conducting original research in Chemistry, Physics and Life Sciences since 2018. The winners are awarded a plaque and prize money worth 50 million won.