Charles Harris

Structure-based Drug Design with Equivariant Diffusion Models

T. Blundell, B. Correia, Yuanqi Du, 2022, ArXiv.

Structure-based Drug Design with Equivariant Diffusion Models

T. Blundell, B. Correia, Yuanqi Du, 2022, ArXiv.

Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks

Ramón Viñas Torné, T. Blundell, Yuanqi Du, 2022, NeurIPS.

DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping

Simon V. Mathis, Charles Harris, P. Lio', 2023, 2308.07416.

Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?

Chaitanya K. Joshi, T. Blundell, Arian R. Jamasb, 2023, 2308.07413.

SynFlowNet: Towards Molecule Design with Guaranteed Synthesis Pathways

Emmanuel Bengio, M. Cretu, Charles Harris, 2024, ArXiv.

Machine learning-aided generative molecular design

P. Schwaller, Arian R. Jamasb, Charles Harris, 2024, Nat. Mac. Intell..