关键词: 界面, 大数据, 人工智能, 分离材料, 分子间相互作用

Abstract:

The advancement of computer technology and artificial intelligence has presented a novel research paradigm, known as the "fourth generation". It has revolutionized the field of material development. Moreover, it has generated fresh prospects for the fabrication of interfacial separation materials. However, artificial intelligence is still in its infancy in this field. This is mainly ascribed to the constraints imposed by the interfacial separation process mechanism and the physical and chemical characteristics of materials and groups. This work developed a million-level (10⁶) model database to address the issue of data scarcity in particular systems. The database furnished a substantial, dependable and standardized data foundation for generative models and large prediction models. Through extracting latent correlations between molecular properties and structures from large datasets and applying molecular simulation calculations to study the mechanism of inter-molecular interactions, the aim was to examine the governing laws of the recombination process. This enabled the development of interfacial separation materials with exceptional performance. Finally, this work concluded with a concise overview of the significant impact and prospects for growth that arose from interdisciplinary approaches, including meso-scale big data, machine learning potential theory, domestic software development, organic synthesis and intelligent algorithms. The intention was to facilitate the advancement of virtual laboratories to the forefront of innovation.

Key words: interface, big data, artificial intelligence, separation materials, inter-molecular interactions