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Guest molecules, also known as guest species or sometimes simply guests, are entities that are temporarily incorporated into a host structure. This incorporation typically occurs without the formation of new covalent bonds between the guest and the host. The host structure is often a larger molecule or a supramolecular assembly that possesses cavities or interstitial spaces capable of accommodating the guest.

The concept of guest molecules is fundamental to the field of host-guest chemistry, which studies the non-covalent interactions that govern the binding of guest species by host molecules. These interactions can include hydrogen bonding, van der Waals forces, electrostatic interactions, and hydrophobic effects. The size, shape, and chemical properties of both the guest and the host are crucial for determining the specificity and strength of the binding.

Guest molecules can be ions, neutral molecules, or even atoms. They can originate from various sources, such as solvents, reactants, or simply be present in the environment. The uptake and release of guest molecules by host structures are often reversible, allowing for applications in areas like molecular recognition, sensing, separation, and drug delivery. For instance, cyclodextrins, a class of cyclic oligosaccharides, are well-known host molecules that can encapsulate a wide range of guest molecules within their hydrophobic interiors.