概要

My research is focused on the computer-aided design of novel molecules, materials, and reactions with desired properties via Quantitative Structure-Property Relationship models. QSPR models relating the chemical structures to various properties are built using Machine Learning methodologies, which allows to reduce the number of required experiments or calculations when designing a novel compound or reaction. Moreover, modern approaches allow to suggest new chemical structures without any input from human. I also work on the development of informatics tools to aid experimental and computational chemists in their research.