Predictive Synthesis of MOFs and COFs

Abstract

Predictive synthesis concerns the prospective modeling of how a targeted structure can be realized. The synthesis of metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) intrinsically involves a multidimensional space of interdependent variables, posing a challenge for bench chemists to parameterize and predict. In this Perspective, we discuss the evolution from chemical-intuition-driven experimentation toward the integration of artificial intelligence (AI) and machine learning (ML) in the laboratory. By virtue of prior knowledge, uncertainty, and experimental failure in determining what should be attempted next, we envision predictive synthesis progressing from static recipe recommendation toward real-time control and transferable principles of framework formation. In this context, the significance lies in transforming trial-and-error practice into a means of measurable chemical reasoning, thereby accelerating crystalline materials discovery and advancing synthetic chemistry.