1 citations · 1 across the 2 of their papers we have counts for
2 papers
cs.LG2026
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…
q-bio.BM2023★ 1 cited
Predicting protein stability changes under multiple amino acid substitutions using equivariant graph neural networks
Sebastien Boyer, Sam Money-Kyrle, Oliver Bent
The accurate prediction of changes in protein stability under multiple amino acid substitutions is essential for realising true in-silico protein re-design. To this purpose, we pro…