Charlie Harris (Charles)
PhD Student @ University of Cambridge
Hi there! My name is Charlie, a PhD student at Cambridge working on AI for drug design under the supervision of Prof Sir Tom Blundell and Prof Pietro Lio. My background is in Biochemistry, with a strong focus on applying AI to tackle challenges in structural biology, drug discovery, and biotech, particularly through generative modelling and Geometric Deep Learning. I’m also deeply interested in entrepreneurship, science policy, and flying.
University of Cambridge
PhD in Computer Science Oct. 2021 - Present
Imperial College London
MSc in Bioinformatics and Theoretical Systems Biology Oct. 2020 - Sep. 2021
Imperial College London
BSc in Biochemisty Oct. 2017 - Jun. 2020
IQ Capital
Venture Fellow June 2024 - Oct. 2024
BenevolentAI
Machine Learning Research Intern July 2022 - Oct. 2022
Miruna Cretu, Charles Harris, Julien Roy, Emmanuel Bengio, Pietro Liò
GEM Bio Workshop @ ICLR 2024
This work introduces SynFlowNet, a GFlowNet model whose action space uses chemically validated reactions and reactants to sequentially build new molecules. We evaluate our approach using synthetic accessibility scores and an independent retrosynthesis tool. SynFlowNet consistently samples synthetically feasible molecules, while still being able to find diverse and high-utility candidates.
Charles Harris, Kieran Didi, Arian Jamasb, Chaitanya Joshi, Simon Mathis, Pietro Liò, Tom Blundell
MLSB Workshop @ NeurIPS 2023 Spotlight
This work introduced PoseCheck, an extensive analysis of multiple state-of-the-art methods and find that generated molecules have significantly more physical violations and fewer key interactions compared to baselines, calling into question the implicit assumption that providing rich 3D structure information improves molecule complementarity. We make recommendations for future research tackling identified failure modes and hope our benchmark will serve as a springboard for future SBDD generative modelling work to have a real-world impact.
Arne Schneuing*, Charles Harris*, Yuanqi Du*, Arian Jamasb, Ilia Igashov, Weitao Du, Tom Blundell, Pietro Lió, Carla Gomes, Max Welling, Michael Bronstein, Bruno Correia (* equal contribution)
Accepted at Nature Computational Science (not yet in print) 2024
DiffSBDD was one of the first equivariant diffusion models for structure-based drug design.