ReAlignFit uses chemical induced fit bias and subgraph information bottleneck to dynamically align molecular substructure representations and improve stability on rule-shifted and scaffold-shifted data.
MolTC: Towards Molecular Relational Modeling In JOURNAL OF LATEX CLASS FILES, VOL. 14, NO. 8, AUGUST 2021 13 Language Models,
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Representational Alignment with Chemical Induced Fit for Molecular Relational Learning
ReAlignFit uses chemical induced fit bias and subgraph information bottleneck to dynamically align molecular substructure representations and improve stability on rule-shifted and scaffold-shifted data.