使用物理属性替代模型来执行加速多忠度优化力场参数的加速多忠度优化
Owen C Madin1, Michael R Shirts1
1Department of Chemical & Biological Engineering, University of Colorado Boulder Boulder CO USA 80309 michael.shirts@colorado.edu.
我们开发了一种使用高斯过程模型优化分子模拟的更快方法. 这种方法允许对参数进行更彻底的搜索,从而改善并更容易转移的力场模型.
科学领域:
- 计算化学是一种计算化学.
- 分子建模分子建模
- 物理化学 物理化学
背景情况:
- 准确的范德瓦尔斯相互作用对于分子动力学模拟至关重要.
- 训练Lennard Jones (LJ) 潜在参数在计算上是昂贵的,限制了优化.
- 当前的方法通常将参数优化限制在局部区域.
研究的目的:
- 为全球LJ参数优化引入多忠度优化技术.
- 通过使用替代模型加速寻找最佳LJ参数.
- 提高力场参数的质量和可转移性.
主要方法:
- 利用高斯过程代理建模来创建物理属性的廉价模型.
- 实施了一种代框架,将差异演变与基于模拟的验证相结合.
- 针对使用多达195个物理属性目标的OpenFF 1.0.0 (Parsley) 力量场的LJ参数进行了重新配置.
主要成果:
- 多忠实技术发现与基于模拟的优化相比,LJ参数集得到了改进.
- 该方法使得可以进行更广泛的搜索和逃离当地最小值.
- 新的参数集显示了可比的准确性和改进的可转移性到类似的分子.
结论:
- 多忠度优化技术为改进分子模型提供了快速和更全面的方法.
- 这种方法增强了力场参数与物理属性的优化.
- 该技术为分子建模的进一步进步提供了基础.
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