Keith Butler

Keith is Associate Professor in Computational Materials Chemistry. Previously he worked as a staff scientist at the Rutherford Appleton Laboratory, as a post-doctoral resaercher in the groups of Aron Walsh and John Harding, flipping cheestakes in 99 Miles to Philly and the man behind the burger vending machine in Dublin’s famous Ilac Centre.

Keith serves as an associate editor of npj Computational Materials and on the editorial board of Machine Learning Science and Technology. Keith is an active developer of several open source materials design packages SMACT, SuperResTomo, MacroDensity and a strong advocate of open science.

Bradley Martin

Bradley is a Research Assistant in the MDI group at UCL.

His research aims to develop physics-informed deep learning models to predict polarisation and shift currents of semiconductors and to aid in discovery of new ferroelectric and photovoltaic materials with good shift currents and high polarisation.

Previously, during his masters in theoretical physics at Imperial College London, Bradley studied BRST quantisation and bosonic string theory in Prof. Dan Waldram’s group. Bradley then transitioned towards research with more… tangible outputs, and did his PhD with Dr Jarvist Frost and Prof. Jenny Nelson at Imperial College London, developing new variational path integral methods for modelling charge-carrier mobility and optical absorption of polarons in polar semiconductors. Here he also co-developed the Julia package PolaronMobility.jl.

When not lost in his own mind, Bradley enjoys playing Dungeons & Dragons and boardgames, hiking up mountains (especially in Wales), losing at pub quizzes and trying (with questionable success) to learn French.

Prakriti Kayastha

Prakriti is a postdoc at the MDI group. During her PhD at Northumbria University, her work focused on modelling phonons in chalcogenide perovskites. Her expertise lies in lattice dynamics and molecular dynamics, which are techniques used to understand the behaviour of atomic motions. Her broader interests lie in crystallography, information theory, and machine learning while also taking a keen interest in combining modelling work with experiments. Here at MDIG, her work will focus on modelling solid state materials to replace greenhouse gases used in refrigeration technologies. Outside of work, Prakriti enjoys a range of hobbies and is always finding new ones that will stick - currently these are cooking, learning new arts and crafts, and exploring the natural world (outside of computers!)

Matthew Walker

Matthew is a PhD student in the group at UCL. His project aims to use graph neural networks to predict optical and electronic properties of semiconductors from chemical composition. During his master’s in materials modelling (also at UCL) he studied sustainable thermoelectric materials in David Scanlon’s group, before a brief stint in the corporate world confirmed his suspicions of its cold cynicism and his desire to return to the academic world. When he isn’t stuck behind a computer, he likes cooking, attempting a spectrum of exercise modalities, and learning new languages (currently Italian and Kotlin). Matthew’s webpage

Mueen Taj

Mueen is a PhD student in the group at UCL. His project is based on developing machine learning approaches to enhance the analysis of neutron spectroscopy experiments, bridging the accuracy of density functional theory with the scalability of molecular dynamics for studying complex materials. Prior to his PhD, he studied materials chemistry at the University of Bradford and briefly ventured into the banking sector, before realising his passion for academic research leading to his big move to London. Outside of his work, Mueen is an avid gamer with a growing interest in metroidvania games, with Hollow Knight being a personal favourite.

Cyprien Bone

Cyprien is developing a large language model to explore a wide range of crystal structures for renewable energy applications. The goal is conditional structure generation, allowing researchers to design materials with specific properties or constraints in mind. This project builds on the work of Luis Antunes’ CrystaLLM. After a year in industry at an agrochemical research park outside of London—where he realised lab work wasn’t his calling—his master’s thesis focused on studying Graph Neural Networks to predict opto-electronic properties in organic photovoltaics. This sparked his love for computers and renewable energy research, finding his way to help carbon reduction initiatives. Outside of work, Cyprien enjoys baking bread, exploring global cuisines, rock climbing and hiking up mountains (or hills as they call them in England).

Joley Lin

Joley is a new PhD student in the group - she is digging into understanding how LLMs for materials science really work. She studied Chemistry at UCL and stayed for an MSc in Materials for Energy and Environment, where she accidentally enrolled in Prof Scott Woodley’s computational simulation course and realised she likes computational chemistry. Her master’s project explored structure prediction for CaCO₃ nanoclusters, and it sparked a strong curiosity about machine learning. On weekends she can be found in cafés across London training to be a coffee expert, watching football, and trying to chip away at a Steam library that only seems to grow.

Yuxuan Tang

Yuxuan is a PhD student in the group at UCL-he is exploring interfaces in energy materials with machine-learning interatomic potentials(MLIPs).  Prior to his PhD journey, he studied a MSc in advanced materials science at UCL and dived into the reaction mechanism of 1,3-dipolar cycloadditions. The rigorous theories and reasoning behind computational chemistry fascinate him.  Perhaps delving into the microscopic world is the same as gazing at the stars-both are ways of understanding the truth of universe.  He tries to hit the gym everyday for health-If he somehow surviving the deadlines.

Previous Members

• Masaki Hiratsuka (visitor from April 2023 - March 2024) - Assoicate Prof. Kogakuin University
• Irina Stanojevic (visitor in June 2024) - PhD candidate - University of Belgrade
• Jaivin Gohil (summer student June - Aug 2024)
• Jumanah Lazumi (Masters student 2024/25)
• Junayd Ul Islam (Masters student 2024/25)
• Issa Saddiq (Masters student 2024/25)
• Weihang Wei (visitor 2024/25)