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

Open source

DOI
10.1038/s41467-026-75713-2
Published
2026-07-31
Container
Nature Communications
Publisher
Springer Science and Business Media LLC
Open access
unknown

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BibTeX

@article{allodium:10.1038/s41467-026-75713-2,
  title = {Activity-cliff awareness enables robust graph learning for molecular property prediction},
  author = {Chao Cui and Xiaorui Su and Zaixi Zhang and Alejandro Velez-Arce and Jianmin Wang and Xiangcheng Shi and Yanbin Zhang and Jie Wu and Yu Zong Chen and Marinka Zitnik and Wanxiang Shen},
  year = {2026},
  journal = {Nature Communications},
  doi = {10.1038/s41467-026-75713-2},
  url = {https://doi.org/10.1038/s41467-026-75713-2}
}

RIS

TY  - JOUR
TI  - Activity-cliff awareness enables robust graph learning for molecular property prediction
AU  - Chao Cui
AU  - Xiaorui Su
AU  - Zaixi Zhang
AU  - Alejandro Velez-Arce
AU  - Jianmin Wang
AU  - Xiangcheng Shi
AU  - Yanbin Zhang
AU  - Jie Wu
AU  - Yu Zong Chen
AU  - Marinka Zitnik
AU  - Wanxiang Shen
PY  - 2026
JO  - Nature Communications
DO  - 10.1038/s41467-026-75713-2
UR  - https://doi.org/10.1038/s41467-026-75713-2
ER  - 

APA

Cui, C., Su, X., Zhang, Z., Velez-Arce, A., Wang, J., Shi, X., Zhang, Y., Wu, J., Chen, Y. Z., Zitnik, M., & Shen, W. (2026). Activity-cliff awareness enables robust graph learning for molecular property prediction. Nature Communications. https://doi.org/10.1038/s41467-026-75713-2

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