most citedPredicting protein stability changes under multiple amino acid substitutions using equivariant graph neural networks

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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…