Welcome from the Computational Modelling Group

A picture showing several members of the CoMo Group

Welcome to the website of the CoMo Group. We know that this website looks a bit retro, but the look and feel was created by former PhD students a long time ago. We keep it out of a sense of nostalgia.

The group currently consists of 13 members from various backgrounds. We are keen to collaborate with people from both within industry and academia, so please get in touch if you think you have common interests.

We develop and apply modern computational approaches to address problems relating to sustainability and health. The central theme that connects all our research is The World Avatar (TWA). The underlying hypothesis is that the problem of interoperability needs to be solved so that we can account for the connectedness of the world to make practical and meaningful progress in societal problems related to sustainability and more widely in science and engineering. This work has frequently been singled out for praise for its vision, uniqueness and potential contribution to the world. Our research is sponsored on various levels by the UK, EU, international governments, and industry.

Markus Kraft's Signature
Markus Kraft - Head of the CoMo Group

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Reticular chemistry post-doc position available

06 February 2026

We are looking for a highly motivated and enthusiastic individual to join our team in the area of digital discovery for reticular chemistry. Our aim is to automate materials discovery and synthesis by tightly integrating knowledge engineering, computational modelling, various machine learning techniques (e.g. Chemprop, etc.) and artificial intelligence to design materials with properties tuned for specific applications.

Full details of the position and how to apply can be found here.

Ever wondered whether the world could run entirely on renewable electricity?

03 February 2026
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A new study published in Advances in Applied Energy explores the energetic feasibility of a fully renewable global electricity grid powered only by wind and solar. Framed as a thought experiment, the work investigates a theoretical “bounding case” — testing how far global interconnection alone could, in principle, reduce variability in renewable generation. The results suggest that global interconnection could reduce wasted renewable electricity by more than 90% compared with isolated regional grids.

The study examines a “transmission-only” scenario, isolating how much variability in renewable generation could be smoothed simply by moving electricity around the planet. The results indicate that transmission losses would average only about 3.6% of global demand — far lower than the losses associated with long-distance chemical energy carriers such as hydrogen.

The work provides a physical benchmark for future studies. By establishing an upper bound on what transmission alone could achieve, the research helps frame the scale of the global energy transition challenge.

Highly Commended: IChemE Global Awards 2025

20 November 2025
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The Computational Modelling and The World Avatar research team is proud to share that our project, “Revolutionizing Laboratory Automation Across Sectors and Regions with The World Avatar,” was Highly Commended for the Process Automation and Digitalisation Award at the IChemE Global Awards 2025.

The award acknowledges our work on the Digital Laboratory Framework, a knowledge-model-driven system that connects laboratory assets, software, and distributed experimental platforms via semantic interoperability and autonomous computational agents. Built upon The World Avatar, the Digital Laboratory Framework integrates laboratory operations, data provenance, optimisation workflows, and real-time experimentation across global sites.

Key contributors to this work include Dr Simon Rihm, whose doctoral research at CARES shaped the Digital Laboratory Framework architecture, and Professor Markus Kraft, who has led the development of The World Avatar. Demonstrations across the CARES Laboratory, the University of Cambridge, and the Pharma Innovation Programme Singapore (PIPS) have shown the potential to accelerate scientific discovery, reduce environmental impact, and support sustainable, automated research ecosystems.

The award was accepted on behalf of the team by Dr Jethro Akroyd at the ceremony in Manchester.

Completed Paper Series on Lab Automation

27 September 2024
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The publication of our latest article “The Digital Lab Facility Manager: Automating operations of research laboratories through ‘The World Avatar’", completes a series of papers detailing our approach to the transformation of research laboratories with the help of digital twins.

We introduce the Digital Lab Framework, a holistic approach to laboratory automation and digitisation powered by The World Avatar. This framework not only guides the development of flexible and distributed self-driving laboratories based on interoperable knowledge models – it also includes peripheral aspects such as building infrastructure and inventory management and thereby allows automation of tasks typically handled by lab managers or facility managers. The implementation of these different aspects is demonstrated based on different use cases in our Singapore-based chemistry lab.

Rolls-Royce Prize for Frederick Ivens

23 September 2024
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Congratulations to MPhil Energy Technology student Frederick Ivens who has been awarded the Rolls-Royce Prize for achieving the best performance in his cohort.

Frederick's MPhil Thesis, "The sun always shines somewhere – the energetic feasibility of a global grid with 100% renewable electricity" was supervised by Jethro Akroyd and Markus Kraft.

Prof. Kraft awarded Royal Academy of Engineering Fellowship

18 September 2024
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Professor Markus Kraft has been named a Fellow of the Royal Academy of Engineering (RAEng). The Academy awards these fellowships to the nation’s best engineering researchers, innovators, and entrepreneurs each year in recognition of their outstanding and continuing contributions to the profession.

For more details, see the department's recent profile article titled "Master of his Kraft" linked below.

CoMo group open to Feodor Lynen Research Fellows

23 January 2023
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In 2016, Prof. Markus Kraft was awarded the Friedrich Wilhelm Bessel Award and is therefore eligible to host Feodor Lynen Research Fellows sponsored by the Alexander von Humboldt Foundation. The Feodor Lynen Research Fellowship covers the salary and travel expenses of researchers from Germany to work at the host institution for 6-24 months. In addition, the fellowship enables the successful candidate to apply for alumni sponsorship from the Humboldt Foundation after the end of the fellowship and become part of their international network of academics.

If you are interested in working at the University of Cambridge and in joining the CoMo group as a post-doctoral researcher, please check your eligibility on the official Feodor Lynen Research Fellowship website and familiarise yourself with the application procedure. You will need to write a research proposal that aligns with your professional expertise. The topic might be of computational or experimental nature but should lie within the research areas of the CoMo group.