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Accurate chemical reaction prediction is essential for drug discovery and synthetic planning. However, this task becomes particularly challenging in low-data scenarios, where novel reaction types lack sufficient training examples. To address this challenge, we propose FewRxn, a novel model-agnostic few-shot reaction prediction framework that enables rapid adaptation to unseen reaction types using only a few training samples. FewRxn integrates several key innovations, including segmentation masks for enhanced reactant representation, fingerprint embeddings for richer molecular context, and task-aware meta-learning for effective knowledge transfer. Through extensive evaluations, FewRxn achieves state-of-the-art accuracy in few-shot settings, significantly outperforming traditional fine-tuning methods. Additionally, our work provides insights into the impact of molecular representations on reaction knowledge transfer, demonstrating that knowledge captured under molecular graph-based formulation consistently outperforms those learned in forms of SMILES generation in few-shot learning.more » « lessFree, publicly-accessible full text available November 10, 2026
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Li, Bo; Ju, Cheng-Wei; Wang, Wenlong; Gu, Yanwei; Chen, Shuai; Luo, Yongrui; Zhang, Haozhe; Yang, Juan; Liang, Hai-wei; Bonn, Mischa; et al (, Journal of the American Chemical Society)
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