Inverse Design of Metal–Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation
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.
Authors
- Sebastian Mosbach (ORCID: https://orcid.org/0000-0001-7018-9433)
- Markus Kraft (ORCID: https://orcid.org/0000-0002-4293-8924)
- Jethro Akroyd (ORCID: https://orcid.org/0000-0002-2143-8656)
- Simon D. Rihm (ORCID: https://orcid.org/0000-0001-8342-7269)
- Patrick W.V. Butler
Institutions
- University of Cambridge (GB)
- The Cambridge Centre for Advanced Research and Education in Singapore (SG)
- IIT@MIT (US)
Publication Details
- Journal
- Journal of Chemical Information and Modeling
- Published
- 2026-04-01
- DOI
- https://doi.org/10.1021/acs.jcim.5c02956
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Alexander von Humboldt-Stiftung
- Massachusetts Institute of Technology
- National Research Foundation Singapore
- Cambridge Trust
- 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