Tuesday, 17 June 2025
A team of researchers at the University of Nottingham have developed new AI tools to encourage chemists and chemical engineers to make their processes more sustainable.
The team, led by Professor Jonathan Hirst, a Royal Academy of Engineering Chair in Emerging Technologies, has enhanced a well-known AI algorithm in order to improve predictions of retrosynthesis, a framework which chemists use to figure out how best to make molecules from readily accessible starting materials. Their research has been published this week in the Journal of Chemical Information and Modelling.
The method is also accessible via the open-source AI4Green electronic lab notebook, available at https://ai4green.app.
Chemical processes are vital in the invention of new molecules and materials to drive innovation across a range of industries – from creating new effective drug treatments to new batteries to provide sustainable energy. However, these processes can be toxic and damaging to the environment and it’s vital that chemists find new ways to work to be more sustainable. AI is providing solutions to this that can be shared easily and we hope that anyone working in the field of chemistry will use this new framework.
A new interactive machine learning approach, also published by the AI4Green team earlier this year, helps chemists select greener solvents, i.e., the media in which the chemistry is performed. Selecting more sustainable solvents is a crucial component to mitigating the environmental impacts of chemical processes.
University of Nottingham PhD researcher and AI4Green team member, Peace Nwafor (left), with collaborators, Drs Samantha Pearman-Kanza (centre) and Cerys Willoughby (right) from the Physical Sciences Data Infrastructure initiative.
Training the next generation of chemists in the use of AI tools and digital research environments is essential. In collaboration with thePhysical Sciences Data Infrastructure, which is funded by EPSRC, the AI4Green team has developed a pedagogical version of the AI4Green electronic lab notebook.
The electronic lab notebook is being used by Year 3 undergraduates in the School of Chemistry’s teaching laboratories and promoting their awareness of sustainable chemistry. The work is described in a publication this month in the Journal of Chemical Education.
You can read more about the importance of data in chemistry in a recent blog.
Story credits
More information is available from Professor Jonathan Hirst on Jonathan.hirst@nottingham.ac.uk
Notes to editors:
About the University of Nottingham
Ranked 97 in the world and 17th in the UK by the QS World University Rankings, the University of Nottingham is a founding member of Russell Group of research-intensive universities. Studying at the University of Nottingham is a life-changing experience, and we pride ourselves on unlocking the potential of our students. We have a pioneering spirit, expressed in the vision of our founder Sir Jesse Boot, which has seen us lead the way in establishing campuses in China and Malaysia - part of a globally connected network of education, research and industrial engagement.
Nottingham was crowned Sports University of the Year by The Times and Sunday Times Good University Guide 2024 – the third time it has been given the honour since 2018 – and by the Daily Mail University Guide 2024.
The university is among the best universities in the UK for the strength of our research, positioned seventh for research power in the UK according to REF 2021. The birthplace of discoveries such as MRI and ibuprofen, our innovations transform lives and tackle global problems such as sustainable food supplies, ending modern slavery, developing greener transport, and reducing reliance on fossil fuels.
The university is a major employer and industry partner - locally and globally - and our graduates are the third most targeted by the UK's top employers, according to The Graduate Market in 2024 report by High Fliers Research.
We lead the Universities for Nottingham initiative, in partnership with Nottingham Trent University, a pioneering collaboration between the city’s two world-class institutions to improve levels of prosperity, opportunity, sustainability, health and wellbeing for residents in the city and region we are proud to call home.
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