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使用梯度增强用于分子性质预测的实用指南

Davide Boldini1, Francesca Grisoni2,3, Daniel Kuhn4

  • 1Department of Bioscience, Center for Functional Protein Assemblies (CPA), Technical University of Munich, Garching bei Munich, Germany.

Journal of cheminformatics
|August 28, 2023
PubMed
概括

像XGBoost,LightGBM和CatBoost这样的梯度增强模型对于定量结构-活动关系 (QSAR) 建模非常强大. XGBoost提供了最高的预测性能,而LightGBM在速度方面表现出色,指导化学信息学从业者.

关键词:
梯度增强可以提高梯度.在QSAR中使用QSAR.虚拟选是一个虚拟的选.

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