对相对的替代建模用于反向设计,使用斯莫利亚克稀疏网格
C Levi Petix1, Mohammadreza Fakhraei1, Chris A Kieslich1
1Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, United States.
Journal of chemical theory and computation
|September 13, 2023
概括
我们开发了一种代理建模方法,以加速纳米粒子自组装的反向设计. 这种方法使用切比舍夫多项式插值来近似相对梯度,提高潜在能量功能的优化计算效率和稳定性.
科学领域:
- 计算材料科学 计算材料科学
- 统计力学就是统计力学.
- 纳米粒子自组装自组装的方法
背景情况:
- 相对缩是纳米粒子自组装逆设计的一个关键方法.
- 目前的方法依赖于代梯度基于优化,每次梯度评估都需要计算上昂贵的模拟.
- 这种计算成本限制了反向设计过程的效率和稳定性.
研究的目的:
- 研究使用代用建模来提高相对最小化的效率.
- 为了将梯度计算与逆向设计的优化过程分开.
- 为了提高纳米粒子自组装反向设计的计算效率和稳定性.
主要方法:
- 采用替代模型来近似相对梯度.
- 在Smolyak稀疏网格上利用切比舍夫多项式插值来进行梯度近似.
- 专注于具有有限数量的可调节参数的物理信息潜在能量函数.
主要成果:
- 通过代理建模成功近似相对梯度.
- 在反向设计中显示了提高计算效率的潜力.
- 在优化潜在能源功能方面展示了增强的稳定性.
结论:
- 替代模型提供了一个有希望的策略,以加速纳米粒子自组装的反向设计.
- 提出的方法,使用切比舍夫多项式插值,可以显著降低计算费用.
- 这种方法提高了相对最小化的实用性和适用性,用于设计纳米粒子系统.
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