Inverse Design of Metal–Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Reticular materials have come to the fore of chemistry with exceptional potential in applications ranging from CO 2 capture and chemical separations to catalysis and drug delivery. However, 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 optimization 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 optimizing cavity properties for host–guest applications and CO 2 interaction energies estimated by machine-learning-accelerated simulations. An important component of our approach is that it is fully ontologized and integrated within The World Avatar, forming part of a broader, interoperable knowledge model for the discovery of reticular materials.
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: Alexander von Humboldt-Stiftung, Massachusetts Institute of Technology, Dell EMC, European Commission, National Research Foundation, National Research Foundation Singapore, Cambridge Trust, HORIZON EUROPE Framework Programme, Engineering and Physical Sciences Research Council, Science and Technology Facilities Council, Department of Chemical Engineering and Biotechnology, University of Cambridge, Fitzwilliam College, University of Cambridge, HORIZON EUROPE Research Infrastructures, HORIZON EUROPE Civil security for society, HORIZON EUROPE Digital, Industry and Space
Awards: Joint Industrial Data Exchange Pipeline, Joint Industrial Data Exchange Pipeline, CO-CREATIVE IMPROVED UNDERSTANDING AND AWARENESS OF MULTI-HAZARD RISKS FOR DISASTER RESILIENT SOCIETY, CO-CREATIVE IMPROVED UNDERSTANDING AND AWARENESS OF MULTI-HAZARD RISKS FOR DISASTER RESILIENT SOCIETY, G5572950025, Fair Data and Innovative Services for Magnifying the Climate Adaptation potential of European Communities, Fair Data and Innovative Services for Magnifying the Climate Adaptation potential of European Communities, Cambridge Service for Data Driven Discovery (CSD3) - A National Data Intensive Science Cloud for Converged Simulation, AI & Analytics
OpenAlex ID: W7147437442