2 citations · 4 across the 8 of their papers we have counts for
5 papers · 1 filter
Inference-Time Projection for Physically Valid Biomolecular Diffusion Models
Qurat-ul-ain, Yee Whye Teh, Charlotte M. Deane +1
AlphaFold 3-style cofolding models predict biomolecular complexes with high structural accuracy, yet a large fraction of their outputs are physically invalid: chains overlap at int…
NISPO: Open-source IUPAC name generation tool
Nicholas T. Runcie, Fergus Imrie, Charlotte M. Deane
Systematic International Union of Pure and Applied Chemistry (IUPAC) names are standard for communicating molecular structures in chemical literature, patents, and databases. We in…
Design-CP: Context Parallelism for Design of Protein Nanoparticles
Lorenzo Tarricone, Helen E. Eisenach, Aiko Muraishi +1
Many all-atom generative protein models can in principle design large multimeric complexes by jointly modelling all chains, but their quadratic token- and atom-pair representations…
On Improving Graph Neural Networks for QSAR by Pre-training on Extended-Connectivity Fingerprints
Sam Money-Kyrle, Markus Dablander, Thierry Hanser +3
Molecular Graph Neural Networks (GNNs) are increasingly common in drug discovery, particularly for Quantitative Structure-Activity Relationship (QSAR) studies; yet, their superiori…
Molecular Representations for Large Language Models
Nicholas T. Runcie, Fergus Imrie, Charlotte M. Deane
Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasonin…