h-MINT improves ligand-protein binding affinity prediction by 2-4% and virtual screening metrics by 1-3% via overlapping fragment tokenization and hierarchical modeling.
Therefore, we trained it for 25 epochs and averaged the last 3 checkpoints for evaluation purposes
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h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
h-MINT improves ligand-protein binding affinity prediction by 2-4% and virtual screening metrics by 1-3% via overlapping fragment tokenization and hierarchical modeling.