Practical guidelines for the use of gradient boosting for molecular property prediction
Abstract Decision tree ensembles are among the most robust, high-performing and computationally efficient machine learning approaches for quantitative structure–activity relationship (QSAR) modeling. Among them, gradient boosting has recently garnered particular attention, for its performance in dat...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2023-08-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-023-00743-7 |