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Molei Liu develops statistical inference and machine learning methods for heterogeneous data sources and populations. His research includes transfer across populations, imperfect statistical models and biomedical applications.^[ref]

With Eugene Katsevich, Lucas Janson and Aaditya Ramdas, he developed distillation for the conditional randomization test. The method tests conditional independence by resampling a feature from its known conditional distribution given the other features, while reducing repeated model-fitting costs.^[ref]