The Cronin Group

Research in the Digital Chemistry group is motivated by the fascination for complex chemical systems, and the desire to construct complex functional molecular architectures that are not based on biologically derived building blocks.


Latest News

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March 2025: New Synthetic Approach Compresses Molybdenum Blue Rings While Retaining Structure

Researchers from the Cronin Group have developed new synthetic strategies to compress molybdenum blue (MB) cluster rings while maintaining their characteristic ring shape and electronic structure. In a recent JACS publication (DOI: 10.1021/jacs.5c00187), the team reports a family of new MB clusters—{Mo54}, {Mo58}, {Mo85}, and {Mo108}—showing that the archetypal MB ring can be reduced by up to 100 molybdenum atoms, from {Mo154} to {Mo54}, without disrupting the overall architecture.

This was achieved by introducing new building blocks, including distorted pentagonal units and a previously …

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February 2025: Cronin Group Member Dean Thomas Presents Chemputer Research at Vision Weekend 2025

In February, Dean Thomas represented the Cronin Group at Vision Weekend Puerto Rico as a 2025 Foresight Fellow, presenting the group’s work on autonomous Chemputer platforms for synthesizing molecular machines. The event, organized by the Foresight Institute, brought together over 200 researchers, entrepreneurs, and investors working at the forefront of biotech, nanotech, AI, and other emerging fields. Dean’s presentation contributed to discussions on automation in molecular assembly, aligning with the conference’s broader focus on accelerating high-impact scientific and technological …

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January 2025: Chemputer Trial at NIH-NCATS Advances Collaborative Automation Efforts

As part of the ongoing collaboration between the Cronin Group and the National Institutes of Health’s National Center for Advancing Translational Sciences (NIH-NCATS), PhD students Nathan Jiscoot and Dominika Urbanczyk visited the NCATS facility in Rockville, Maryland to support the installation and testing of a ChemPU platform. The visits focused on adapting a manually executed four-step synthetic route—previously unscaled—to an automated workflow using the ChemPU system.The synthesis targeted an analogue of a drug building block reported to reduce inflammation and mitigate traumatic brain …

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December 2024: New Insights into High-Nuclearity Metal-Organic Frameworks Published in Angewandte Chemie

A study by Prof. Leroy Cronin’s group at the University of Glasgow, in collaboration with Prof. Weimin Xuan’s team at Donghua University, China, has been published in Angewandte Chemie International Edition. This work highlights a novel approach to constructing high-nuclearity polyoxometalate-based metal-organic frameworks (HNPOMOFs).

The study introduces innovative synthetic strategies to create two frameworks, HNPOMOF-1 and HNPOMOF-2, derived from high-nuclearity polyoxotungstates, marking a significant advancement in the field. The resulting materials demonstrate impressive …

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November 2024: Chemputer Advances: Parallelizing Chiral Synthesis with Reaction Blueprints

Researchers in the Digital Chemistry Group at the University of Glasgow have advanced chemical automation by enhancing the chemical description language χDL. Through the integration of new features into the χDL—such as reaction blueprints, logical control flow, and iteration—the team has enabled parallelized and reproducible workflows for complex chiral syntheses on the Chemputer platform. This is exemplified by the automated production of Hayashi-Jørgensen catalysts and enantioenriched products, achieving yields up to 97% with exceptional stereoselectivity. These developments highlight the …

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October 2024: Chemistry Meets AI: Automating Literature Validation with Chemputation and LLMs

Researchers from the Digital Chemistry Group have demonstrated how large language models (LLMs) coupled with Chemputers can play a pivotal role in digitalizing chemistry and validating published procedures. They have developed an architecture that leverages LLMs to autonomously extract procedures from the literature and translate them into executable instruction code in a universal chemical language, XDL. These translated procedures were automatically corrected and validated through simulated execution, ensuring accurate translation. The system handles multilingual and ambiguous data, …

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September 2024: University of Glasgow Researchers Awarded Crucible Grant for Biochemistry Automation

Dr. Dean Thomas of the Cronin Group and Dr. Jessica Perochon of the Cordero Group have received a prestigious Crucible Award from the University of Glasgow. The award supports their collaboration on developing novel methods to automate complex, multi-step procedures in biochemistry.


The Glasgow Crucible is a development programme that fosters interdisciplinary research leadership. It offers expert guidance and funding to researchers, encouraging them to build collaborative projects that align with the university’s research culture, strategic priorities and future technical milestones.

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August 2024: Unlocking the Potential of Chemputation: Achieving Universality in Chemical Synthesis

Chemputation refers to the automation of chemical synthesis by translating chemical pathways into executable instructions that run on a programmable device known as a “chemputer.” But can a chemputer, using a chemical programming language, potentially synthesize any molecule that is theoretically possible?

In a new paper published on arXiv, Prof. Cronin explores this idea by defining what it means for a chemputer to achieve an analogue of Turing completeness, demonstrating its universality in chemical synthesis. He also outlines the requirements for dynamic error correction during …

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July 2024: Cronin Group Welcomes ASU Emergence Lab Assembly Theorists for Collaborative Symposium

The Digital Chemistry group recently hosted distinguished guests from Arizona State University’s Emergence Lab, led by Professor Sara Walker, for a symposium focused on advancing Assembly Theory. Over the course of the week-long visit, both groups engaged in in-depth discussions and collaborative development of new ideas and applications in Assembly Theory. In addition to the productive academic sessions, the visit also featured social activities, fostering stronger ties between the two teams. We eagerly anticipate future collaborations and the next visit from our ASU colleagues.

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June 2024: Machine Learning Revolutionizes Host-Guest Chemistry with High-Accuracy Molecular Design

A new study from the Cronin Group has introduced a cutting-edge machine learning model that significantly advances the design of host-guest binders. Trained on electron density data, the model has achieved over 98% accuracy in converting molecular structures into SMILES format, allowing comprehensive two-dimensional characterization. Utilizing a variational autoencoder, the model generates detailed 3D electron density and electrostatic potential representations, optimizing guest molecules via gradient descent. Successfully applied to cucurbit[n]uril and metal–organic cages, the model …

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May 2024: AI and Chemputation Drive Discovery of Organic Laser Emitters in Global Collaboration published in Science

Researchers from a global collaboration, including the Digital Chemistry group at the University of Glasgow, have developed a ground-breaking decentralized workflow for discovering organic laser emitters, leveraging AI, chemputation, and the programming language for chemistry, XDL. This innovative approach integrates experimental infrastructures across multiple locations using a central cloud hub for data transfer, AI-guided experiment design, and logistics management. Chemputation automates the chemical synthesis processes, ensuring precision and repeatability, while XDL facilitates the …

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April 2024: A New Approach to Measuring Molecular Complexity using IR, NMS and MS

Researchers from the Digital Chemistry group at the University of Glasgow have developed a new approach to investigate and quantify molecular complexity using assembly theory and spectroscopy. ​ By analysing the number of absorbances in infrared (IR) spectra, carbon resonances in nuclear magnetic resonance (NMR), or molecular fragments in tandem mass spectrometry (MS/MS), the researchers estimated the molecular assembly index (MA) of an unknown molecules. ​ The study also demonstrated the use of 13C diffusion-ordered spectroscopy (DOSY) to analyse mixtures of compounds and determine the MA of …

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Prof. Leroy (Lee) Cronin

Prof Leroy (Lee) Cronin
Regius Chair of Chemistry
Advanced Research Centre (ARC)
Level 5, Digital Chemistry
University of Glasgow
11 Chapel Lane
Glasgow G11 6EW
Tel: +44 141 330 6650
Email: lee.cronin@glasgow.ac.uk

Latest Publications

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509. High-Nuclearity Polyoxometalate-Based Metal–Organic Frameworks for Photocatalytic Oxidative Cleavage of C−C Bond

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508. Operational considerations for approximating molecular assembly by Fourier transform mass spectrometry

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507. Reaction blueprints and logical control flow for parallelized chiral synthesis in the Chemputer

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506. Experimentally measured assemblyindices are required to determine the threshold for life

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505. Algorithm-driven robotic discovery of polyoxometalate-scaffolding metal–organic frameworks

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504. Reaction: Programmable chemputable click chemistry

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503. Rethinking pharma and biotech outsourcing: A call for data security and supply chain resilience

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502. Delocalized, asynchronous, closed-loop discovery of organic laser emitters

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501. Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy

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500. Electron density-based GPT for optimization and suggestion of host–guest binders

Group Funders

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