Lucy Vost

PhD student at Oxford University studying machine learning for structural biology and drug design

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About me

Hello there! I’m Lucy, a final-year PhD student working in the Oxford Protein Informatics Group at the intersection of machine learning, drug discovery, and structural biology. My background is in theoretical physics, but these days I’m focused on building models that help design molecules and understand biological structures. Lately, I've been working on attention-based models for fragment growing, diffusion models that generate more plausible molecules, and using AlphaFold to speed up and improve cryo-EM model building. I'm generally excited about using machine learning to tackle real-world molecular challenges — from designing better drugs to piecing together complex biological systems.

Papers

Scantlebury, J.*, Vost, L.*, Carbery, A., Hadfield, T.E., Turnbull, O.M., Brown, N., Chenthamarakshan, V., Das, P., Grosjean, H., Delft, F.v. & Deane, C.M. (2023) A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening Journal of Chemical Information and Modeling, 63(10), 2960-2974 *equal contributors
Vost, L., Chenthamarakshan, V., Das, P. & Deane, C.M. (2025) Improving Structural Plausibility in Diffusion-Based 3D Molecule Generation via Property-Conditioned Training with Distorted Molecules Digital Discovery

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