News Picture Generic

Capturing chemical intuition in synthesis of metal-organic frameworks

February 7, 2019

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.

For more information about Chemspeed solutions:

ISYNTH

ISYNTH SWAVE

ISYNTH SPEEDCHEM

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

For details please contact [email protected]

Other Recent News

Discover more news articles you might be interested in

Read more about Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy
News Picture 1 1 V2
Featured
May
12

Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

The design and synthesis of functional polymers, aimed at targeted properties through specific structures, have long been challenged by their complex and often nonlinear structure− property relationships. Key processes, including knowledge accumulation for predictive design and experimental refinement and validation, are traditionally labor-insensitive and timeconsuming, making it difficult to balance accuracy and efficiency.

Read more about Localization, inspection, and reasoning (LIRA) module for autonomous workflows in self-driving laboratories
News Picture 1 1 V2
Featured
May
5

Localization, inspection, and reasoning (LIRA) module for autonomous workflows in self-driving laboratories

Self-driving labs (SDLs) combine robotic automation with artificial intelligence (AI) to allow autonomous, high-throughput experimentation. However, robot manipulation in most SDL workflows operates in an open-loop manner, lacking real-time error detection and error correction. This can reduce reliability and overall efficiency.

Read more about An Automation Platform for the Chemoenzymatic Synthesis of Complex Sulfated and Branched Glycans
News Picture 1 1 V2
Apr
28

An Automation Platform for the Chemoenzymatic Synthesis of Complex Sulfated and Branched Glycans

Diverse collections of well-defined glycans are needed to investigate the molecular mechanisms by which these biomolecules mediate biological and disease processes. Several automation approaches have been introduced to accelerate the enzymatic synthesis of complex glycans. These methodologies have, however, provided only relatively simple oligosaccharides due to limitations of glycosyl transferase selectivity.

© Chemspeed Technologies 2026