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Abstract

Described herein are methods and systems for proposing coordination framework compounds, such as crystalline porous materials, crystalline open frameworks, reticular chemistry compounds, metal-organic framework (MOF) compounds, covalent organic framework (COF) compounds, zeolitic imidazolate framework (ZIF) compounds, and combinations thereof. Also described herein are coordination framework compounds produced by same and sorbent systems including the coordination framework compounds. The methods and systems described herein combine machine learning and chemistry to propose chemically valid and performance improved coordination framework compounds that meet different goals of material discovery.

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First Claim