Retrieval-Augmented Multimodal Learning for Enzyme-Substrate Interaction Prediction Under Low-Homology Shift (opens in new tab)

Enzyme substrate interaction (ESI) prediction is a fundamental computational task for biocatalyst discovery and reaction screening in large biochemical spaces. In practical settings, ESI prediction is challenged by sparse positive supervision and low-homology distribution shift, where test enzymes share limited sequence identity with those observed during training. To address these challenges, we propose RAMMESI, a retrieval-augmented multimodal...