From Data to Discovery: Recent Trends of Machine Learning in Metal–Organic Frameworks

Abstract

Renowned for their high porosity and structural diversity, metal–organic frameworks (MOFs) are a promising class of materials for a wide range of applications. In recent decades, with the development of large-scale databases, the MOF community has witnessed innovations brought by data-driven machine learning methods, which have enabled a deeper understanding of the chemical nature of MOFs and led to the development of novel structures. Notably, machine learning is continuously and rapidly advancing as new methodologies, architectures, and data representations are actively being investigated, and their implementation in materials discovery is vigorously pursued. Under these circumstances, it is important to closely monitor recent research trends and identify the technologies that are being introduced. In this Perspective, we focus on emerging trends of machine learning within the field of MOFs, the challenges they face, and the future directions of their development.