This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis (RFA) scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials

there are two types of building blocks: structural synthon and functional synthon. Guided by a specific structure for a desired function

these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced

designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design

the study may allow further refinement of the molecular design toward the target function. The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed: (1) function and structure are not fully decoupled and (2) the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless

the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation

as in giant molecules

where the synthons are relatively independent of each other.