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Learning Invariant Molecular Representation in Latent Discrete Space Xiang Zhuang

Neural Information Processing Systems

Molecular representation learning lays the foundation for drug discovery. However, existing methods suffer from poor out-of-distribution (OOD) generalization, particularly when data for training and testing originate from different environments.






Transformation-Invariant Learning and Theoretical Guarantees for OOD Generalization

Neural Information Processing Systems

Much remains to be understood, however, in statistical learning under distribution shifts. This paper focuses on a distribution shift setting where train and test distributions can be related by classes of (data) transformation maps.