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Nicholas Runcie
DPhil in Statistics student
About Me
I completed my Integrated Master's (MChem) in Medicinal and Biological Chemistry at the University of Edinburgh. In my final year, I worked at AstraZeneca in oncology computational chemistry, contributing to small molecule drug discovery projects. There, I gained experience developing and applying AI methods to support drug discovery efforts.
Research Interests
My research focuses on developing artificial intelligence methods for small molecule drug discovery. The ultimate aim is to create tools that accelerate the discovery and development of novel medicines, addressing unmet medical needs more efficiently, cost-effectively, and with improved outcomes.
Currently, my research is centered around the application of large language models (such as ChatGPT, Claude, Gemini, etc.) in chemistry. I investigate whether these models truly "understand" chemistry and their potential to significantly aid scientific discovery. In particular, I am exploring how these models can leverage chemical theory to generate new hypotheses, design experiments, and interpret experimental results.
My first preprint as part of the Oxford Protein Informatics Group (OPIG) examines the ability of the latest large language models (known as reasoning models) to interpret molecular structures. Our findings demonstrate that these models can successfully perform highly complex chemistry tasks.
Selected publications:
- Assessing the Chemical Intelligence of Large Language Models (preprint available on arXiv: https://arxiv.org/abs/2505.07735)
- SILVR: Guided Diffusion for Molecule Generation (Journal of Chemical Information and Modeling, https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c00667)
Contact Details
Email: runcie@stats.ox.ac.uk
Office: 2.11
Pronouns: He/Him
Research Groups