机器学习通过利用K-近邻回归和元启发算法来估计超临界CO2中的胺醇溶解度
Kamal Y Thajudeen1, Saad Ali Alshehri2, Mohamed Rahamathulla3
1Department of Pharmacognosy, College of Pharmacy, King Khalid University, Abha, 62529, Saudi Arabia. kthajudeen@kku.edu.sa.
通过超临界处理提高对的溶解度可以提高患者的幸福感. 这项研究开发了先进的基于邻居的组合模型,如GWO-ADA-KNN,以准确预测药物的溶解度和密度,从而使更低的有效剂量.
科学领域:
- 制药科学 制药科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- cetamol被广泛使用,使得可溶性增强对患者健康至关重要.
- 超临界处理提供了一种纳米化药物颗粒的方法,增加溶解度并允许更低的剂量.
研究的目的:
- 开发和评估基于邻居的整体模型,用于预测超临界溶剂中甲的分数.
- 使用这些模型,在各种条件下预测溶剂密度.
- 使用元启发式算法优化模型超参数.
主要方法:
- 作为基本模型的K-最近邻居 (KNN) 回归.
- 组合方法包括包装和AdaBoost用于模型改进.
- 用于超参数调整的BAT和灰狼优化器 (GWO) 算法.
- 使用R平方,平均平方误差 (MSE) 和AARD百分比的性能评估.
主要成果:
- 该GWO-ADA-KNN模型实现了高精度,R平方得分为0.98105的摩尔分数和0.96719的密度.
- 开发的模型准确地预测了不同条件下的甲分子分数和溶剂密度.
- 与基准模型相比,优化模型显示出优越的预测性能.
结论:
- 基于邻居的组合模型,特别是GWO-ADA-KNN,对于预测胺醇溶解度和超临界溶剂密度是有效的.
- 结合元启发式优化和整体方法的结合显著提高了预测准确性.
- 准确的预测有助于开发更好的药物配方,用更低的剂量.
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