Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers

• DOI: 10.1039/d2dd00144f
• Publication Date: 2023-05-08T06:02:10Z
• Authors: Shogo Takasuka; Shunto Oikawa; Takayoshi Yoshimura; Sho Ito; Yosuke Harashima; Tomoaki Takayama; Shigehito Asano; Akira Kurosawa; Tetsunori Sugawara; Miho Hatanaka; Tomoyuki Miyao; Takamitsu Matsubara; Yu-ya Ohnishi; Hiroharu Ajiro; Mikiya Fujii

The study utilized machine learning to predict highly accurate polymer properties, mainly when quantum chemical calculation values were included as variables, thus suggesting a promising tool for accelerating polymer development with new monomers.