Projects per year
Personal profile
Research interests
Based in the Department of Chemistry at the University of Bath, the Grayson Group’s research interests are centred around the use of molecular modelling and machine learning to address challenges in synthetic chemistry, toxicology, and drug design.
Current research areas include:
Machine learning for chemical reactivity design (e.g., activation barriers & yields)
Modelling of catalytic reactions
Computational (eco)toxicology & drug design
Willing to supervise doctoral students
Please get in touch to discuss undergraduate, Master’s, PhD and Postdoctoral research opportunities.
Education/Academic qualification
Chemistry, Doctor of Philosophy, University of Cambridge
2010 → 2014
Chemistry, Master of Natural Science, University of Cambridge
2009 → 2010
Natural Sciences, Bachelor of Arts, University of Cambridge
2006 → 2009
External positions
Lindemann Trust Fellow, University of California, Los Angeles
1 Jan 2015 → 31 Dec 2015
Junior Research Fellow, University of Cambridge
1 Oct 2014 → 30 Jun 2018
Keywords
- Computational Chemistry
- Machine Learning
- Molecular Modelling
- Organic Chemistry
- Organocatalysis
- Transition Metal Catalysis
- Toxicology
- Automation
- Drug design
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 3 Good Health and Well-being -
SDG 6 Clean Water and Sanitation -
SDG 9 Industry, Innovation, and Infrastructure -
SDG 14 Life Below Water
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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Electrochemical Aromatic C–H Heterofunctionalization
Morrill, L. (PI) & Grayson, M. (CoI)
30/09/24 → 29/09/28
Project: UK industry
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MSCA PF Harnessing the Potential of Alkoxy Radicals
Morrill, L. (PI), Grayson, M. (CoI) & Saha, D. (Researcher)
9/09/24 → 8/09/26
Project: EU Commission
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Catalytic Chemical Sorting of Intractably Mixed Plastics
Buchard, A. (PI), Grayson, M. (PI) & Grayson, M. (CoI)
Engineering and Physical Sciences Research Council
1/02/24 → 31/01/27
Project: Research council
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Elucidating activity-property relationships of dual catalysts for poly(ethylene terephthalate) depolymerisation
Price, M. J., Bachs-Herrera, A., Brandolese, A., Watanabe, Y., Grayson, M. N., Buchard, A. & Dove, A. P., 15 Apr 2026, (E-pub ahead of print) In: Catalysis Science & Technology.Research output: Contribution to journal › Article › peer-review
Open Access -
The catalytic enantioselective [1,2]-Wittig rearrangement cascade of allylic ethers
Kang, T., O’Yang, J., Kasten, K., Allsop, S. S., Lewis-Atwell, T., Farrar, E. H. E., Juhl, M., Cordes, D. B., McKay, A. P., Grayson, M. N. & Smith, A. D., 6 Jan 2026, (E-pub ahead of print) In: Nature Chemistry.Research output: Contribution to journal › Article › peer-review
Open Access5 Link opens in a new tab Citations (SciVal) -
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction
Beaglehole, I. W., Pemberton, M. J., Farrar, E. H. E. & Grayson, M. N., 30 Jun 2025, In: WIREs Computational Molecular Science. 15, 3, e70025.Research output: Contribution to journal › Review article › peer-review
Open Access6 Link opens in a new tab Citations (SciVal) -
Distortion/interaction analysis via machine learning
Espley, S. G., Allsop, S. S., Buttar, D., Tomasi, S. & Grayson, M. N., 1 Dec 2024, In: Digital Discovery. 3, 12, p. 2479-2486 8 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Link opens in a new tab Citations (SciVal) -
Electrochemical Deconstructive Methoxylation of Arylalcohols – A Synthetic and Mechanistic Investigation
Maashi, H., Lewis-Atwell, T., Harnedy, J., Grayson, M. & Morrill, L., 21 Nov 2024, In: Chemistry - A European Journal. 30, 65, 7 p., e202403413.Research output: Contribution to journal › Article › peer-review
Open Access14 Downloads (Pure)
Datasets
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Dataset for "Optimising Drug Activity Using Docking-Informed Machine Learning"
Proudfoot, J. (Creator), Lewis-Atwell, T. (Creator) & Grayson, M. (Creator), University of Bath, 13 Jul 2026
DOI: 10.15125/BATH-01496, https://github.com/the-grayson-group/finding_ligands
Dataset
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Dataset for "Computational Modelling and Machine Learning Approaches Towards Understanding Asymmetric Catalytic Organic Reactions"
Farrar, E. (Creator) & Grayson, M. (Supervisor), University of Bath, 12 Aug 2022
DOI: 10.15125/BATH-01148
Dataset
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Dataset for "Machine learning and semi-empirical calculations: A synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction"
Farrar, E. (Creator) & Grayson, M. (Creator), University of Bath, 14 Jun 2022
DOI: 10.15125/BATH-01092
Dataset
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Dataset for "Reformulating Reactivity Design for Data-Efficient Machine Learning"
Lewis-Atwell, T. (Creator), Beechey, D. (Creator), Şimşek, Ö. (Creator) & Grayson, M. (Creator), University of Bath, 6 Oct 2023
DOI: 10.15125/BATH-01240, https://github.com/the-grayson-group/finding_barriers
Dataset
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Dataset for "Distortion/Interaction Analysis via Machine Learning"
Espley, S. (Creator), Allsop, S. (Creator), Buttar, D. (Supervisor), Tomasi, S. (Supervisor) & Grayson, M. (Supervisor), University of Bath, 31 Jan 2025
DOI: 10.15125/BATH-01480, https://github.com/the-grayson-group/distortion-interaction_ML
Dataset
Prizes
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University of Bath Doctoral Recognition Award 2021
Grayson, M. (Recipient), 10 Jun 2021
Prize: Prize (including medals and awards)
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MGMS Frank Blaney Award
Grayson, M. (Recipient), 1 Dec 2023
Prize: Prize (including medals and awards)
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Royal Society of Chemistry's Organic Chemistry early career prize: Hickinbottom Prize
Grayson, M. (Recipient), 13 Jun 2023
Prize: Prize (including medals and awards)
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Royal Society of Chemistry's Analytical Science Horizon Prize: Sir George Stokes Prize
Andrews, R. (Recipient), Blagbrough, I. (Recipient), Bowden, C. (Recipient), Bowman, R. (Recipient), Burnett, N. (Recipient), Carbery, D. (Recipient), Collins, P. (Recipient), Costello, A. (Recipient), Cozier, G. (Recipient), Craft, S. (Recipient), Crespo-Otero, R. (Recipient), Elkins, D. (Recipient), Freeman, T. (Recipient), Frinculescu, A. (Recipient), Gardner, M. (Recipient), Grayson, M. (Recipient), Fincham Haines, T. (Recipient), Hernandez, F. (Recipient), Husbands, S. (Recipient), Kumar, R. (Recipient), Leach, J. (Recipient), Lewis, S. (Recipient), Manley, A. (Recipient), Manzoor, S. (Recipient), May, B. (Recipient), Power, A. (Recipient), Pudney, C. (Recipient), Rodgers, C. (Recipient), Scott, J. (Recipient), Shine, T. (Recipient), Skumlien, M. (Recipient), Sunderland, P. (Recipient), Sutcliffe, O. (Recipient), Tooth, T. (Recipient) & Townsend, P. (Recipient), 25 Jun 2025
Prize: Prize (including medals and awards)