Molecular representation learning: cross-domain foundations and future Frontiers
Rahul Sheshanarayana, Fengqi You
Abstract
This review surveys trends in molecular representation learning—including GNNs, VAEs, transformers, hybrid SSL models—and their roles in property prediction, generative modeling, and cross-domain generalization.
Topics & Concepts
Representation (politics)Domain (mathematical analysis)Cognitive scienceComputer scienceData sciencePolitical sciencePsychologyMathematicsLawPoliticsMathematical analysisComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis