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 study organic and biological reaction mechanisms.
Current research areas include:
Reaction modelling
Automation
Machine learning
In silico toxicology & drug design
Willing to supervise doctoral students
Please get in touch to discuss Master’s, PhD and Postdoctoral research opportunities.
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):
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
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Network
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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Machine Learning and Molecular Modelling: A Synergistic Approach to Rapid Reactivity Prediction
Engineering and Physical Sciences Research Council
1/07/22 → 30/06/24
Project: Research council
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Using Machine Learning to Access Challenging Hydrogenations: A combined theoretical and experimental approach
4/10/21 → 3/10/25
Project: UK industry
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Automation, cloud computing and artificial intelligence for reaction optimisation
28/09/20 → 30/09/24
Project: UK industry
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On-line tritiated water detection by in situ ATR-FTIR (phase 2)
Science and Technology Facilities Council
7/05/19 → 31/07/19
Project: Research council
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Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
Lewis-atwell, T., Townsend, P. A. & Grayson, M. N., 6 May 2022, In: Journal of Organic Chemistry. 87, 9, p. 5703–5712 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Downloads (Pure) -
Eliminating transition state calculations for faster and more accurate reactivity prediction in sulfa-Michael additions relevant to human health and the environmen
Townsend, P., Farrar, E. & Grayson, M., 21 Jul 2022, (E-pub ahead of print) In: ACS OMEGA. 7, 30, p. 26945–26951Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Heteroatom-Tethered ω-Alkenylallylboronates: Stereoselective Synthesis of Heterocyclic Derived Alcohols
Garnes-Portolés, F., Miguélez, R., Grayson, M. N. & Barrio, P., 3 Mar 2022, (E-pub ahead of print) In: Synthesis.Research output: Contribution to journal › Article › peer-review
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Iron-Catalyzed H/D Exchange of Primary Silanes, Secondary Silanes and Tertiary Siloxanes
Linford-Wood, T., Mahon, M., Grayson, M. & Webster, R., 4 Mar 2022, In: ACS Catalysis. 12, 5, p. 2979-2985 7 p.Research output: Contribution to journal › Article › peer-review
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Machine learning activation energies of chemical reactions
Lewis-Atwell, T., Townsend, P. A. & Grayson, M. N., 7 Jul 2022, In: WIREs Computational Molecular Science. 12, 4, e1593.Research output: Contribution to journal › Review article › peer-review
Open AccessFile43 Downloads (Pure)
Datasets
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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 "Comparing the Performances of Force Fields in Conformational Searching of Hydrogen Bond-Donating Catalysts"
Lewis-Atwell, T. (Creator), Townsend, P. (Creator) & Grayson, M. (Creator), University of Bath, 27 Apr 2022
DOI: 10.15125/BATH-01065
Dataset