Bayesian Optimization for Multicomponent Supramolecular Systems
The diversity of noncovalent interactions makes the design space of multicomponent molecular systems highly complex. To efficiently explore supramolecular design space, data-driven strategies are needed. Here, we demonstrate a methodological framework for the targeted design of multicomponent molecular systems with noncovalent interactions using Bayesian optimization. Its effective applicability to supramolecular polymers is illustrated by three representative cases that reveal accelerated exploration of diverse multicomponent systems with a universal Bayesian optimization framework. The number of experiments required to arrive at optimal compositions is significantly reduced compared to random or uninformed sampling strategies, enabling the experimental study of high-dimensional design spaces. In this way, we can tune the formulation of intricate mixtures and achieve tailored macroscopic properties with minimal experimental effort. Our results show that Bayesian optimization is a general tool for developing multicomponent supramolecular systems with designed functionality.
Authors
- Stef A. H. Jansen (ORCID: https://orcid.org/0000-0002-1505-8462)
- Patricia Y. W. Dankers (ORCID: https://orcid.org/0000-0002-8997-181X)
- Tom F. A. de Greef (ORCID: https://orcid.org/0000-0002-9338-284X)
- Martin G. T. A. Rutten (ORCID: https://orcid.org/0000-0002-9846-4334)
- E. W. Meijer (ORCID: https://orcid.org/0000-0003-4126-7492)
- Albert J. Markvoort (ORCID: https://orcid.org/0000-0001-6025-9557)
- Ghislaine Vantomme (ORCID: https://orcid.org/0000-0003-2036-8892)
- Freek V. de Graaf (ORCID: https://orcid.org/0000-0002-4376-2158)
Institutions
- Radboud University Nijmegen (NL)
- Radboud University Medical Center (NL)
- UNSW Sydney (AU)
- Max Planck Institute for Polymer Research (DE)
- Radboud Institute for Molecular Life Sciences (NL)
- Center for Independent Living (US)
- Living Systems (United States) (US)
- Eindhoven University of Technology (NL)
- Wageningen University & Research (NL)
Publication Details
- Journal
- Journal of the American Chemical Society
- Published
- 2025-09-04
- DOI
- https://doi.org/10.1021/jacs.5c08539
- Citations
- 6
- Primary Topic
- Supramolecular Self-Assembly in Materials
- Type
- article
- Field-Weighted Citation Impact
- 3.58
Funders
- University of New South Wales
- Technische Universiteit Eindhoven
- Ministerie van Onderwijs, Cultuur en Wetenschap
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek
- Max-Planck-Institut für Polymerforschung
- H2020 European Research Council