Accurate machine learning models based on small dataset of energetic materials through spatial matrix featurization methods

• Main Authors: Chen, Chao, Liu, Danyang, Deng, Siyan, Zhong, Lixiang, Chan, Serene Hay Yee, Li, Shuzhou, Hng, Huey Hoon
• Other Authors: School of Materials Science and Engineering
• Format: Article
• Language: English
• Published: 2022
• Subjects: Engineering::Materials; Small Database Machine Learning; Energetic Materials Screening
• Online Access: https://hdl.handle.net/10356/159986
• Institution: Nanyang Technological University

A large database is desired for machine learning (ML) technology to make accurate predictions of materials physicochemical properties based on their molecular structure. When a large database is not available, the development of proper featurization method based on physicochemical nature of target p...