HighlightsA comprehensive discussion of the approaches for developing carbon-based sulfur hosts is presented, encompassing structural design and functional optimization.The recent implementation of effective machine learning methods in discovering carbon-based sulfur hosts has been systematically examined.The challenges and future directions of carbon-based sulfur hosts for practically application have been comprehensively discussed.A summary of the strengths and weaknesses, along with the outlook on carbon-based sulfur hosts for practical application has been incorporated.