Data-driven discovery in supramolecular chemistry

Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making. Most autonomous laboratories involve bespoke automated equipment, and reaction outcomes are often assessed using a single, hard-wired characterization technique, usually geared towards yield or selectivity optimisation. Our modular workflow combines mobile robots, an automated synthesis platform, a liquid chromatography–mass spectrometer and a benchtop nuclear magnetic resonance spectrometer. This allows robots to share existing laboratory equipment with human researchers without monopolizing it or requiring extensive redesign. A heuristic decision-maker processes the orthogonal measurement data in a human-like fashion, selecting successful reactions to take forward and automatically checking the reproducibility of any screening hits. This strategy is particularly suited to exploratory chemistry that can yield multiple potential products, such as for supramolecular assemblies, where we also extend the method to an autonomous function assay by evaluating host–guest binding properties.

Biography

Photo of Filip SZCZYPINSKIFilip Szczypiński is a Royal Society University Research Fellow and Assistant Professor of Chemistry Automation (proleptic) at Durham University, which he joined in 2025. He studied Natural Sciences at the University of Cambridge, where he investigated host–guest interactions in the group of Prof. Jonathan Nitschke. He stayed on at Cambridge for his PhD with Prof. Chris Hunter FRS, exploring molecular recognition through programmed hydrogen-bonding interactions. He then held postdoctoral positions in computational chemistry at Imperial College London (with Prof. Kim Jelfs) and in robotic chemistry at the University of Liverpool (with Prof. Andy Cooper FRS).

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