CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions

CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions

Abstract Predicting EC numbers for chemical reactions enables efficient enzymatic annotations for computer-aided synthesis planning. However, conventional machine learning approaches encounter challenges due to data scarcity and class imbalance. Here, we introduce CLAIRE (Contrastive Learning-based...

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Bibliographic Details
Main Authors: Zishuo Zeng, Jin Guo, Jiao Jin, Xiaozhou Luo
Format: Article
Language:English
Published: BMC 2025-01-01
Series:Journal of Cheminformatics
Subjects:
Reaction EC number
Contrastive learning
Reaction embeddings
Metabolic model
Computer-aided synthesis planning
Online Access:https://doi.org/10.1186/s13321-024-00944-8
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https://doi.org/10.1186/s13321-024-00944-8

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