The COF Space: Materials Features, Gas Adsorption, and Separation Performances Assessed by Machine Learning

. The key structural and chemical properties of the most promising adsorbents were revealed. Our work offers the most extensive dataset produced for COFs in the literature composed of ∼4.3 million data points for all synthesized and hypothetical COFs' structural, chemical, and energetic features; gas adsorption properties; and selectivities to facilitate the materials discovery.