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Open Access

Peer-reviewed

Research Article

A water solubility prediction algorithm based on the StackBoost model

Bin Pan,

Roles Writing – review & editing

Affiliation College of Science, LiaoNing Petrochemical University, Fushun, China
⨯
Xiaoyu Hou,

Roles Data curation, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliation College of Science, LiaoNing Petrochemical University, Fushun, China

https://orcid.org/0009-0009-9113-2378

⨯
Mingxin Zhang ,

Roles Writing – review & editing

* E-mail: zhangmingxin@lnpu.edu.cn

Affiliation College of Science, LiaoNing Petrochemical University, Fushun, China
⨯
Jingxian Yu,

Roles Methodology

Affiliation College of Science, LiaoNing Petrochemical University, Fushun, China

https://orcid.org/0000-0002-2383-1128

⨯
Conghui Zhang,

Roles Data curation

Affiliation School of Artificial Intelligence and Software, LiaoNing Petrochemical University, Fushun, China
⨯
Yunhui Zhang,

Roles Data curation

Affiliation School of Artificial Intelligence and Software, LiaoNing Petrochemical University, Fushun, China
⨯
Xiaolong Su,

Roles Data curation

Affiliation School of Artificial Intelligence and Software, LiaoNing Petrochemical University, Fushun, China
⨯
Shuangcai Li

Roles Data curation

Affiliation School of Artificial Intelligence and Software, LiaoNing Petrochemical University, Fushun, China
⨯

A water solubility prediction algorithm based on the StackBoost model

Bin Pan,
Xiaoyu Hou,
Mingxin Zhang,
Jingxian Yu,
Conghui Zhang,
Yunhui Zhang,
Xiaolong Su,
Shuangcai Li

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Published: August 29, 2025
https://doi.org/10.1371/journal.pone.0330598

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Machine learning
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Machine learning algorithms
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Molecular structure
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Boosting algorithms
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High throughput screening
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Forecasting
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