Exploring Molecular Descriptors and Acquisition Functions in Bayesian Optimization for Designing Molecules with Low Hole Reorganization Energy

• Rinta Kawagoe,
• Tatsuhito Ando,
• Nobuyuki N. Matsuzawa,
• Hiroyuki Maeshima,
• Hiromasa Kaneko

Affiliations

Rinta Kawagoe

Department of Applied Chemistry, School of Science and Technology, Meiji University, Kawasaki, Kanagawa, Japan

Tatsuhito Ando

Engineering Division, Panasonic Industry Co., Ltd., Kadoma, Osaka, Japan

Nobuyuki N. Matsuzawa

Engineering Division, Panasonic Industry Co., Ltd., Kadoma, Osaka, Japan

Hiroyuki Maeshima

Engineering Division, Panasonic Industry Co., Ltd., Kadoma, Osaka, Japan

Hiromasa Kaneko

Department of Applied Chemistry, School of Science and Technology, Meiji University, Kawasaki, Kanagawa, Japan