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.
Estimation of Solva- tion Quantities from Experimental Thermodynamic Data: Development of the Comprehensive CompSol Databank for Pure and Mixed Solutes
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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.