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Capturing chemical intuition in synthesis of metal-organic frameworks

Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL)

Nature Communications Journal

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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Nature Communications Volume 10, Article number: 539 (2019)
https://doi.org/10.1038/s41467-019-08483-9
https://www.nature.com/articles/d41586-019-00639-3
Nature 566, 464-465 (2019)
doi: 10.1038/d41586-019-00639-3

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February 7, 2019