Technical Report 340, c4e-Preprint Series, Cambridge

Authors: Patrick Butler, Simon D. Rihm, Sebastian Mosbach, Jethro Akroyd, and Markus Kraft*

Reference: Technical Report 340, c4e-Preprint Series, Cambridge, 2025

Associated Themes:
 

• Fragment-based inverse design of metal-organic polyhedra (MOPs)
• Generated 98,098 building units forming nearly 800,000 MOP configurations
• Optimised MOP cavity size and CO₂ interaction energy via genetic algorithm
• Ontology and knowledge graph enable semantic data integration

Reticular materials have come to the fore of chemistry with exceptional potential in applications ranging from CO₂ capture and chemical separations to catalysis and drug delivery. Yet, due to the vast combinatorial space of molecular building blocks that can form these materials, designing high-performing reticular materials for applications remains a considerable challenge. Here, we present a computational approach that combines a library of molecular fragments suitable for constructing organic building units, template-based reassembly, and evolutionary optimisation to accelerate the discovery of reticular materials. Applied to metal-organic polyhedra (MOPs), this approach produces a design space of nearly 800,000 MOP configurations. A genetic algorithm (GA) based on the molecular fragments is shown to be effective at rapidly identifying optimal MOPs within this space, demonstrated through optimising cavity properties for host-guest applications and CO₂ interaction energies estimated by machine-learning-accelerated simulations. An important component of our approach is that it is fully ontologised and integrated within The World Avatar, forming part of a broader, interoperable knowledge model for the discovery of reticular materials.

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