Capturing chemical intuition in synthesis of metal-organic frameworks
- Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
- Theory and simulation of materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne (EPFL), Station 9, CH-1015 Lausanne, Switzerland
- IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Madrid, Spain
- Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States
DOI10.24435/materialscloud:2018.0011/v2 (version v2, submitted on 10 December 2018)
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How to cite this entry
Seyed Mohamad Moosavi, Arunraj Chidambaram, Leopold Talirz, Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit, Capturing chemical intuition in synthesis of metal-organic frameworks, Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0011/v2.
We report a methodology using machine learning to capture chemical intuition from a set of (partially) failed attempts to synthesize a metal organic framework. We define chemical intuition as the collection of unwritten guidelines used by synthetic chemists to find the right synthesis conditions. As (partially) failed experiments usually remain unreported, we have reconstructed a typical track of failed experiments in a successful search for finding the optimal synthesis conditions that yields HKUST-1 with the highest surface area reported to date. We illustrate the importance of quantifying this chemical intuition for the synthesis of novel materials.
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|14.5 MiB||Video introducing Sy-Co-Finder web application which combines scripts used in this study to find optimal synthesis conditions.|
|3.9 KiB||Synthesis conditions and their corresponding fitness scores for the synthesis trials of the three generations of the genetic algorithm optimization for Cu-HKUST-1|
03 March 2019
04 January 2019
10 December 2018 [This version]
14 July 2018