Functional Nanomaterials Design in the Workflow of Building Machine-Learning Models

Abstract: Machine-learning (ML) techniques have revolutionized a host of research fields of chemical and materials science with accelerated, high-efficiency discoveries in design, synthesis, manufacturing, characterization and application of novel functional materials, especially at the nanometre scale. The reason is the time efficiency, prediction accuracy and good generalization abilities, which gradually replaces the traditional experimental or computational work. With enormous potentiality to tackle more real-world problems, ML provides a more comprehensive insight into combinations with molecules/materials under the fundamental procedures for constructing ML models, like predicting properties or functionalities from given parameters, nanoarchitecture design and generating specific models for other purposes. The key to the advances in nanomaterials discovery is how input fingerprints and output values can be linked quantitatively. Finally, some great opportunities and technical challenges are concluded in this fantastic field.