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Neocarcerand Octacid4 can assemble with small molecule guests at room temperature to produce irreversible noncovalent bimolecular complexes, but the nature of the self-assembly pathway remains poorly understood. Here, the author uses unrestricted, unbiased molecular dynamics simulations to capture 81 distinct Octacid4•guest self-assembly pathways, revealing that interactions at the exterior of Octacid4’s cavity portal are key.