使用混合机器学习和基于物理的建模来预测库尔库纳米复合物的优化.
Abbas Rahdar1, Sonia Fathi-Karkan2,3,4, Maryam Shirzad5
1Department of Physics, University of Zabol, Zabol, Iran. a.rahdar@uoz.ac.ir.
Scientific reports
|December 23, 2025
概括
这项研究引入了一种混合机器学习-物理-信息神经网络模型,以优化黄素纳米复合材料的性能,显著降低实验成本并提高纳米载体开发的预测准确性.
科学领域:
- 计算化学和材料科学计算化学和材料科学
- 纳米技术和药物输送系统.
- 制药研究中的人工智能
背景情况:
- 优化纳米复合材料配方用于药物输送对于最大限度地提高治疗疗效至关重要.
- 目前的方法往往涉及广泛的实验选,导致高成本和时间投资.
- 整合计算模型可以加速新型纳米载体的发现和优化.
研究的目的:
- 开发一种混合计算模型,将机器学习 (ML) 和物理信息神经网络 (PINN) 结合起来.
- 预测和最大化黄素纳米复合物的性能,特别是负载效率 (LE%) 和封装效率 (EE%).
- 为了确定有效的纳米载体设计的关键配方参数.
主要方法:
- 使用了74种合成纳米复合材料配方的定量实验设计.
- 使用Python (v3.11) 与scikit-learn,TensorFlow和SHAP进行数据预处理和模型构建.
- 开发了一种混合ML-PINN模型,将ML回归器 (梯度增强回归器) 与DLVO理论和扩散传输约束相集成.
主要成果:
- 混合模型实现了高的预测性能 (LE%:R2=0.89,RMSE=6.24;EE%:R2=0.87,RMSE=7.15). 混合模型的预测性能非常高.
- 基于物理学的约束使模型的概括性提高了23%,证明了它的稳定性.
- 确定了最佳参数 (粒子直径80-200纳米,泽塔电位-30至-50mV) 和关键变量 (聚合物比率,表面活性剂度).
结论:
- 混合ML-PINN模型为纳米载体优化提供了一个稳定和可解释的平台.
- 这种方法可以将实验查成本降低40-60%.
- 该框架显示了优化其他生物活性药物的潜力,以及可扩展的制药制造.
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