Machine Learning-Assisted Design of Advanced Polymeric Materials

ConspectusPolymeric material research is encountering a new paradigm driven by machine learning (ML) and big data. The ML-assisted design has proven to be a successful approach for designing novel high-performance polymeric materials. This goal is mainly achieved through the following procedure: structure representation and database construction, establishment of a ML-based property prediction model, virtual design and high-throughput screening. The key to this approach lies in training ML models that delineate structure–property relationships based on available polymer data (e.g., structure, component, and property data), enabling the screening of promising polymers that satisfy the targeted property…

• NN
  National Natural Science Foundation of China

  Awards: 22103025, 52394271, 51833003, 21975073