The Group

Postdoctoral research associates

Dr Elliot Farrar

Funded by the EPSRC

Elliot graduated from the University of Cambridge with a Master’s degree in Natural Sciences in 2018 before joining the Grayson group later that year. During his time in Bath, Elliot obtained his PhD in Chemistry, where he implemented and developed computational modelling and machine learning approaches towards the understanding of asymmetric and catalytic organic reactions. In July 2022, Elliot began a 2-year placement in the Grayson group as a research associate in machine learning and reaction modelling. Outside of chemistry, Elliot enjoys board games, reading, and travelling.

PhD students

Piers Townsend

Third year PhD student funded by the CSCT

Piers graduated from Bangor University in 2018 with an MChem in Chemistry.  During his degree, Piers undertook a summer internship at Liquids Research Ltd where he was involved in the synthesis and characterisation of ferromagnetic fluids. In his third year, he did a computational project under the supervision of Dr. Keith Hughes, where he studied the quantum dynamics of charge-transfer in bulk architecture heterojunction photovoltaic devices. For his Masters project, Piers explored his interest in sustainability and investigated whether plastic mixtures can be characterised using 1H NMR spectroscopy. In his spare time Piers likes playing video games, playing table tennis and exploring the philosophy of our existence.

Sam Espley

Second year PhD student funded by AstraZeneca

Sam graduated from the University of Southampton in 2020 with an MChem in Chemistry. In his final year of his undergraduate degree, Sam undertook a placement at AstraZeneca in Sweden working on synthesis prediction utilising high-throughput experimentation and AI. This also included work on automation equipment combined with nanoscale reactions. Outside of chemistry, Sam enjoys playing football mixed in with a bit of chess.

Toby Lewis-Atwell

First year PhD student (MRes year) funded by ART-AI

Toby is a 1st year PhD student in the ART-AI CDT. In 2021, Toby graduated from the University of Bath with an MChem degree in Chemistry. In his third year, Toby received The Oxford University Press Prize for Achievement in Chemistry for receiving the highest marks of his cohort, and in this final year Toby received The RW Bolland Prize for The Final Year Student with the Highest Marks in Master of Chemistry. Toby’s third year undergraduate project compared the performance of force fields in the conformational searching of organic molecules and this work lead to the publication of a literature review and a research paper. His master’s project focussed on the application of machine learning models to the prediction of reaction activation barriers, and Toby has also published a literature review on work in this area. Toby’s current research is focused on the interpretation of deep learning models and methods for extracting the underlying functional forms that these models have learned. In his spare time Toby writes bad C code on his 2004 Dell Inspiron.

Charlie Cavens

First year PhD student joint supervised by Dr Ruth Webster and funded by GSK

Charlie graduated from the University of Nottingham in 2021 with an MSci in Chemistry. In the final year of her degree, she worked on a collaborative project with GSK to develop a working series of compounds active against malaria. Within this project, she also researched the efficiency of high-throughput screening to screen large compound libraries. Her current academic interest lies in using machine learning to solve chemical problems. In her free time, Charlie enjoys running and reading.

Sam Allsop

First year PhD student

Sam graduated with an MChem in chemistry from Bangor University in 2020. In his final year of his undergrad, he studied exciton dynamics in photosynthetic pigment proteins. Supervised by Dr. Keith Hughes, he developed simulations of this open quantum system, utilizing the Redfield master equation. This project was the catalyst to pursue further study of computational modelling, especially its application to organic reactions, and help reduce wasteful trial and error approaches in the lab. In his free time, Sam enjoys swimming, playing board games and reading science fiction.

Ferdie Krammer

First year PhD student (MRes year) funded by ART-AI and University of Bath in collaboration with AstraZeneca

Ferdie graduated from Imperial College London in 2021 with an MSc in Chemistry with Molecular Physics. Whilst there he completed a summer project under the supervision of Prof. Don Craig in the synthesis of novel molecules from L-leucine via 1,2,3,4-tetrahydropyridines. In his final year project under the supervision of Prof. Alexei Kornyshev, he investigated the potential use of hyperbolic metamaterials in electrochemical photonics so as to allow the multiple systems to be combined. Outside of chemistry Ferdie enjoys climbing and generally being outdoors.

Undergraduate project students

Hattie Goff

MChem project student

Hattie is a 4th year MChem student. She spent the penultimate year of her degree working at Mondelez International, within the material sciences team, with the aim to understand the physical properties of ingredients and how they influence the microstructure of food systems. In her spare time, Hattie enjoys swimming and running.

James West

MChem project student

I’m a 4th year MChem, and enjoy computational chemistry mainly using machine learning to predict chemical behaviour. I enjoy playing video games and coding with python in my free time.

Atro Autio

MChem project student

Atro is a 3rd year MChem student with a particular interest in computational chemistry. Outside of chemistry, Atro enjoys running, cooking and powerlifting.

Former Group members

  • 2020-21
    • James Proudfoot (2021, summer project student, funded by the RSC)
    • Matteo Bruschi (2021, summer project student)
    • Ivan Man (2020-21, MChem and summer project student)
    • James West (2020-21, MChem project student)
  • 2019-20
    • Abin Punnoose (2019-20, MChem project student)
    • Angus Keto (2019-20, MChem project student)
    • Isabel Baddeley (2019-20, BSc Natural Sciences project student)
  • 2018-19
    • Jaffer Zaidi (2019, summer project student)
    • Carrie Fielden (2019, MSc in Drug Discovery project student)
    • Monica Smith (2019, MChem project student)
    • Connor Wallis (2018-19, MSci Natural Sciences project student)
    • Connor Smieja (2018-19, MChem project student, winner of the Buchanan prize for best organic undergraduate research project)