Oct 2025
Miles, James, Toby, and Ferdie attended the UKRI Inter AI CDT Conference 2025 in Bath. They participated as members of the ART-AI CDT and took part in a wide range of interdisciplinary sessions, covering topics from computer vision to climate science. Miles was also awarded the ART-AI Poster Prize for his poster, Machine Learning-Driven Exploration of Chemical Reactivity in Pharmaceutical Development, which showcased the progress of his PhD research to date.
Oct 2025
The Grayson Group welcomes Matt Watson (undergraduate research project) and Hannah Mulgrew (CSCT CDT MRes project).
Sept 2025
Anna presented posters at the Faraday Discussions: Polymerisation and depolymerisation chemistry: the second century in Oxford, England and CAMLC25 in Zaragoza, Spain. Ferdie and Toby presented their work at EuChemS CompChem 2025 in Naples, Italy.
Jul 2025
Anna attended the 1st EuChemS Chemical Biology School (which focused on computational chemical biology) in Madrid, Spain.
Jun 2025
Anna and Ferdie presented their work at Young WATOC and WATOC in Oslo, Norway.
Jun 2025
Sam and Miles attended the CompMotifs: Hack the Sciences Hackathon in London, which brought together researchers to tackle shared challenges in computational science. Miles’ team won the judges’ prize with their software ForGit About It, a tool that automates GitHub commits with auto-generated messages and summaries, and bypasses the need for the CLI.
Jun 2025
Our paper Machine learning transition state geometries and applications in reaction property prediction has been published in Wiley Interdiscip. Rev. Comput. Mol. Sci.
Apr 2025
Matt presents the group’s latest research at Cardiff University as part of his RSC prize lecture tour.
Dec 2024
There are a number of PhD positions available in machine learning in our group. Please get in touch if you’re interested!
1. Understanding the Impact of Pollutants on Aquatic Systems via Machine Learning
2. Generative Artificial Intelligence for Reaction Design (with time spent in the Lupton group in Australia)
Nov 2024
Matt presents the group’s latest research as part of the 2024 MGMS Virtual Lecture Tour.
Oct 2024
Our paper with AstraZeneca Distortion/Interaction Analysis via Machine Learning has been published in Digital Discovery.
Sept 2024
Our collaborative paper Electrochemical Deconstructive Methoxylation of Arylalcohols – A Synthetic and Mechanistic Investigation has been published in Chemistry – A European Journal.
Aug 2024
The Grayson Group welcomes Asmita Niyogi who is starting a summer project in the group funded by the RSC.
Jul 2024
The Grayson Group welcomes back Marcus Brend who is starting a summer project in the group.
Jul 2024
Matt presents the group’s latest research at the University of Southampton as part of his RSC prize lecture tour.
Jun 2024
The group welcomes Dr Anna Bachs Herrera who is starting a Postdoctoral Research Associate position in the Grayson and Buchard groups.
Jun 2024
Matt presents the group’s latest research at Heriot-Watt University as part of his RSC prize lecture tour.
Jun 2024
Miles and Sam attended the CAMLC24 Workshop in Jaca, Spain. The workshop included sessions on automation, machine learning, and round table discussions on problems in applying ML to computational chemistry workflows.
Mar 2024
Elliot presents his latest research at the ACS conference in New Orleans.
Feb 2024
The Grayson Group welcomes Anna Colling who is starting an undergraduate research project in the group.
Dec 2023
Our collaboration The Catalytic Enantioselective [1,2]-Wittig Rearrangement of Allylic Ethers is available on ChemRxiv.
Dec 2023
There’s a PhD position available in machine learning and synthesis in our group: Machine learning for sustainable catalyst design: A combined computational and experimental approach with the opportunity to spend a year in Australia. Please get in touch if you’re interested!
Dec 2023
Matt has won the 6th MGMS Frank Blaney Award!
Nov 2023
A 3-year postdoc position is available to work in the Buchard and Grayson groups on the design of new catalytic systems for depolymerisation using reaction modelling and machine learning in collaboration with the Dove group at Birmingham. For more info and how to apply, click here.
Oct 2023
Our paper Reformulating Reactivity Design for Data-Efficient Machine Learning has been published in ACS Catalysis.
Oct 2023
The Grayson Group welcomes Atro Autio, Niamh Lamin, Isaac Beaglehole, Giaan Kler-Young, and Miles Pemberton who are starting PhDs in the group this year.
Sept 2023
Congratulations to Sam E for winning a prize for best poster presentation in the category Artificial Intelligence in Chemical Research at the EuChemS CompChem 2023 conference in Thessaloniki, Greece!
Sept 2023
The group hosted a two-day interdisciplinary computer-aided synthesis (ICAS) symposium at Bath to bring together experimental and computational chemists from academia and industry.
Sept 2023
Matt presents the group’s latest research at the US-UK Computational Chemistry Symposium at Northeastern University London.
July 2023
Congratulations to Atro for winning the prize for best undergraduate computational research project!
June 2023
Congratulations to Ferdie (poster), Sam A (poster), and Sam E (talk) for their prizes at the Bolland Symposium!
June 2023
Matt has been awarded the 2023 Royal Society of Chemistry’s Hickinbottom Prize!
May 2023
Our paper with AstraZeneca Machine learning reaction barriers in low data regimes: a horizontal and diagonal transfer learning approach has been published in Digital Discovery.
May 2023
Our collaborative paper Photoredox-HAT Catalysis for Primary Amine α-C–H Alkylation: Mechanistic Insight with Transient Absorption Spectroscopy has been published in ACS Catalysis.
March 2023
There are a couple of PhD positions still available in machine learning in our group. Please get in touch if you’re interested!
1. Transparency in neural ordinary differential equations
2. Machine learning transition state geometries
February 2023
The Grayson Group welcomes Anna Dillon who is starting an undergraduate research project in the group.
January 2023
Our collaborative paper Photochemical Fingerprinting Is a Sensitive Probe for the Detection of Synthetic Cannabinoid Receptor Agonists; toward Robust Point-of-Care Detection has been published in Analytical Chemistry.
November 2022
There are a number of PhD positions available in machine learning in our group. Please get in touch if you’re interested!
1. Machine Learning and Reaction Modelling: A Synergistic Approach to Rapid Reactivity Prediction
2. Big Data and Machine Learning for Reaction Design
3. Transparency in neural ordinary differential equations
4. Understanding the Impact of Pollutants on Aquatic Life: Machine Learning, Synthesis and Transport Mechanisms
5. Machine learning for sustainable catalyst design: A combined computational and experimental approach
6. Machine learning transition state geometries
October 2022
The group welcomes first year PhD student James Proudfoot and final year undergraduate project students Atro Autio and Kate Willis-Fisher.
September 2022
Our collaboration with The Bower Group on Atom and step economical synthesis of acyclic quaternary centers via iridium-catalyzed hydroarylative cross-coupling of 1,1-disubstituted alkenes has been published in Chemical Science.
August 2022
Matt, Elliot and Sam present the group’s latest research at the Houk Research Conference in LA.
July 2022
Congratulations to Elliot on passing his PhD viva today!
July 2022
Elliot has started a Postdoctoral Research Associate position in our group funded by the EPSRC.
June 2022
Our paper Machine learning and semi-empirical calculations: A synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction has been published in Chemical Science.
May 2022
There is a PhD position in machine learning available in our group in neural network interpretation. Please get in touch if you’re interested!
April 2022
Our paper Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts has been published in JOC.
March 2022
Our collaboration Heteroatom-Tethered ω-Alkenylallylboronates: Stereoselective Synthesis of Heterocyclic Derived Alcohols has been published in Synthesis.
March 2022
Our collaboration The message on the bottle: Rethinking plastic labelling to better encourage sustainable use has been published in Environmental Science & Policy.
February 2022
Our collaboration with The Burtoloso Group on Organocatalytic Enantioselective Sulfa-Michael Additions to α,β-Unsaturated Diazoketones has been published in JOC.
February 2022
Our collaboration with The Webster Group on Iron-Catalyzed H/D Exchange of Primary Silanes, Secondary Silanes, and Tertiary Siloxanes has been published in ACS Catalysis.
February 2022
The Grayson Group welcomes Atro Autio who is starting an undergraduate research project in the group.
January 2022
Matt has been promoted to Senior Lecturer (Associate Professor).
December 2021
There are a number of PhD positions in machine learning available in our group. Please get in touch if you’re interested!
1. Machine Learning and Reaction Modelling: A Synergistic Approach to Rapid Reactivity Prediction
2. Understanding the Impact of Pollutants on Aquatic Life: Machine Learning, Synthesis and Transport Mechanisms
3. Machine learning for sustainable reaction design: A combined computational and experimental approach
November 2021
Our paper Machine Learning Activation Energies of Chemical Reactions has been published in Wiley Interdiscip. Rev. Comput. Mol. Sci.
October 2021
The Grayson Group welcomes Hattie Goff and James West who are starting undergraduate research projects in the group.
October 2021
We have an exciting postdoc position available to work on the development of new synthesis prediction tools using machine learning and reaction modelling! For more info and how to apply, click here.
September 2021
The Grayson Group has been awarded an EPSRC New Investigator Award grant.
September 2021
The Grayson Group welcomes Toby Lewis-Atwell, Charlie Cavens (joint supervised by Dr Ruth Webster), Sam Allsop and Ferdie Krammer who are starting PhDs in the group this year.
September 2021
Our paper Chiral Phosphoric Acid Catalysis: The Terada Model Revisited has been published in JOC.
July 2021
Our collaboration with The Clayden Group on A molecular communication channel consisting of a single reversible chain of hydrogen bonds in a conformationally flexible oligomer has been published in Chem.
July 2021
The Grayson Group welcomes James Proudfoot who is starting a summer research project in the group.
June 2021
The Grayson Group welcomes Toby Lewis-Atwell, Ivan Man and Matteo Bruschi who are starting summer research projects in the group.
June 2021
Matt has been awarded a University of Bath Doctoral Recognition Award for his dedication to doctoral supervision.
May 2021
Our collaboration with The Barrio Group ω-Alkenylallylboronates: Design, Synthesis and Application to the Asymmetric Allylation / RCM Tandem Sequence has been published in EurJOC.
March 2021
Our paper Understanding the mechanism of the chiral phosphoric acid-catalyzed aza-Cope rearrangement has been published in OBC.
March 2021
There’s a PhD position in machine learning and synthesis available in our group in collaboration with Prof. David Lupton’s group at Monash University, Australia. Please get in touch if you’re interested!
February 2021
There’s a GSK-funded 4-year iCASE PhD studentship in machine learning and synthesis available in our group co-supervised by Dr Ruth Webster.
December 2020
There’s a PhD position in machine learning available in our group in collaboration with AstraZeneca.
December 2020
There are 2 PhD positions available in our group as part of the NERC GW4+ DTP and CDT in Accountable, Responsible and Transparent AI. Please get in touch if you’re interested!
December 2020
Our paper Comparisons of Different Force Fields in Conformational Analysis and Searching of Organic Molecules: A Review has been published in Tetrahedron’s special issue dedicated to the achievements of Prof Jonathan Williams.
November 2020
Our paper Computational Studies of Chiral Hydroxyl Carboxylic Acids: The Allylboration of Aldehydes has been published in JOC.
November 2020
Our collaboration with The Buchard Group Control of Crystallinity and Stereocomplexation of Synthetic Carbohydrate Polymers from D‐ and L‐Xylose has been published in Angewandte.
October 2020
Our paper Reactivity Prediction in Aza-Michael Additions without Transition State Calculations: The Ames Test for Mutagenicity has been published in Chemical Communications.
September 2020
The Grayson Group welcomes back Toby Lewis-Atwell who is starting an undergraduate research project in the group.
September 2020
The Grayson Group welcomes Sam Espley who is starting his PhD at Bath this year funded by AstraZeneca. Sam graduated from the University of Southampton in Chemistry in 2020.
September 2020
Our collaboration with The Aggarwal Group on the Enantioselective Total Synthesis of (–)-Finerenone using Asymmetric Transfer Hydrogenation has been published in Angewandte.
July 2020
Our paper Density Functional Theory in the Prediction of Mutagenicity: A Perspective has been published in Chemical Research in Toxicology.
June 2020
Our collaboration with the John Innes Centre on Formicamycin biosynthesis has been published in Chemical Science.
June 2020
The Grayson Group welcomes back Toby Lewis-Atwell who is starting a summer research project in the group.
May 2020
Our collaboration with The Cresswell Group on the Photocatalytic α‐Tertiary Amine Synthesis via C–H Alkylation of Unmasked Primary Amines has been published in Angewandte.
April 2020
Our study on Enantioselective S-H Insertion Reactions of α-Carbonyl Sulfoxonium Ylides has been published in Angewandte.
April 2020
Our study on Highly Sensitive Real-Time Isotopic Quantification of Water by ATR-FTIR has been published in Analytical Chemistry.
February 2020
The Grayson Group welcomes Toby Lewis-Atwell who is starting an undergraduate research project in the group.
January 2020
Our study on Functionalized Double Strain-Promoted Stapled Peptides for Inhibiting the p53-MDM2 Interaction has been published in ACS Omega.
November 2019
Our study on Density Functional Theory Transition-State Modeling for the Prediction of Ames Mutagenicity in 1,4 Michael Acceptors has been published in Journal of Chemical Information and Modeling.
November 2019
There’s a 4-year iCASE PhD studentship available in our group funded by AstraZeneca. Please get in touch if you’re interested!
October 2019
The Grayson Group welcomes Abin Punnoose, Angus Keto and Isabel Baddeley who are starting undergraduate research projects in the group.
August 2019
Matt presents the group’s latest research at the ACS conference in San Diego.
August 2019
The Grayson Group welcomes Jaffer Zaidi who is starting an undergraduate summer research project in the group.
July 2019
Our collaboration with The Aggarwal Group on the Vinylidene Homologation of Boronic Esters and its Application to the Synthesis of the Proposed Structure of Machillene has been published in Angewandte.
July 2019
Congratulations to Connor for winning the Buchanan prize for best undergraduate organic research project!
June 2019
Congratulations to Elliot on his poster prize at the Bolland Symposium today!
June 2019
The Grayson Group welcomes Carrie Fielden who is starting an MSc in Drug Discovery research project in the group.
May 2019
Elliot begins a Research Assistant position working on a NuSec funded project in collaboration with Dr Alf Hill and Dr Ruth Webster.
April 2019
There is a PhD position available with the opportunity to work in our group in collaboration with Prof David Lupton at Monash University, Australia. Please get in touch if you’re interested!
February 2019
The Grayson Group welcomes Monica Smith who is starting an undergraduate research project in the group.
November 2018
Our DFT study of the chiral phosphoric acid-catalyzed pinacol rearrangement has been published in @JOC_OL https://pubs.acs.org/doi/10.1021/acs.joc.8b02812 #phosphoricacids #BINOL
October 2018
The Grayson Group welcomes Connor Smieja and Connor Wallis who are starting undergraduate research projects in the group.
October 2018
The Grayson Group welcomes Piers Townsend who is starting an MRes project in the group funded by the CSCT CDT. Piers graduated from Bangor University in Chemistry in 2018.
September 2018
The Grayson Group welcomes Elliot Farrar who is starting his PhD at Bath this year funded by the EPSRC. Elliot graduated from the University of Cambridge in Natural Sciences in June 2018.
The Grayson Group 