对扩展生物联体模型和机器学习方法预测酸盐毒性能力的比较分析
Junyoung Park1, Jae Hwan Yang2, Jihyeun Jung3
1Department of Civil and Environmental Engineering, Seoul National University, Seoul, 08826, South Korea; Institute of Construction and Environmental Engineering, Seoul National University, Seoul, 08826, South Korea.
Chemosphere
|October 4, 2023
概括
本研究使用机器学习模型预测无机酸盐 (As(V)) 毒性,并将其与生物联体模型 (BLM) 进行比较. 扩展的BLM显示了最高的准确性,但ML模型为环境监测提供了更简单的应用.
科学领域:
- 环境科学 环境科学
- 毒理学 毒理学 毒理学
- 计算化学的计算化学
背景情况:
- 无机酸盐 (As(V)) 对环境和健康构成重大风险.
- 准确评估As(V) 毒性对于环境可持续性至关重要.
- 之前开发的扩展生物联体模型 (BLM) 用于As(V) 毒性评估.
研究的目的:
- 使用六种机器学习 (ML) 模型,预测As(V) 对Aliivibrio fischeri的毒性.
- 将ML模型的预测精度与扩展的BLM进行比较.
- 评估环境因素 (pH,酸盐) 对As (V) 毒性预测的影响.
主要方法:
- 应用六个机器学习 (ML) 导向模型来预测As (V) 毒性.
- 生物发光细菌Aliivibrio fischeri暴露在不同的As(V) 剂量.
- 将ML模型的预测与扩展生物联体模型 (BLM) 的比较.
主要成果:
- 扩展的BLM实现了最高的预测准确性 (RMSE = 12.997).
- 多层感知子 (MLP) 模型用一个小数据集证明了准确的预测 (RMSE = 14.361).
- 变量关系显著影响了ML模型预测的准确性.
结论:
- 扩展的BLM对于As(V) 毒性预测非常准确.
- 简单的LP模型提供了一个比BLM更简单的替代方案,需要更少的专家知识.
- 未来的数据增强可能会提高ML模型的性能,超出扩展的BLM.
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