Nature Communications

Activity-cliff awareness enables robust graph learning for molecular property prediction

• Chao Cui
• Xiaorui Su
• Zaixi Zhang
• Alejandro Velez-Arce
• Jianmin Wang
• Xiangcheng Shi
• Yanbin Zhang
• Jie Wu
• Yu Zong Chen
• Marinka Zitnik
• Wanxiang Shen

2026-07-31

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DOI https://doi.org/10.1038/s41467-026-75713-2