...
首页> 外文期刊>Journal of chemical information and modeling >Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
【24h】

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields

机译:利用机器学习,实现粗粒分子力场的高效参数化

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       

摘要

We present a machine learning approach to automated force field development in dissipative particle dynamics (DPD). The approach employs Bayesian optimization to parametrize a DPD force field against experimentally determined partition coefficients. The optimization process covers a discrete space of over 40 000 000 points, where each point represents the set of potentials that jointly forms a force field. We find that Bayesian optimization is capable of reaching a force field of comparable performance to the current state-of-the-art within 40 iterations. The best iteration during the optimization achieves an R-2 of 0.78 and an RMSE of 0.63 log units on the training set of data, these metrics are maintained when a validation set is included, giving R-2 of 0.8 and an RMSE of 0.65 log units. This work hence provides a proof-of-concept, expounding the utility of coupling automated and efficient global optimization with a top down data driven approach to force field parametrization. Compared to commonly employed alternative methods, Bayesian optimization offers global parameter searching and a low time to solution.
机译:我们提出了一种在耗散粒子动力学(DPD)中自动力现场开发的机器学习方法。该方法采用贝叶斯优化对参数化DPD力场进行实验确定的分区系数。优化过程占地超过40 000点的离散空间,其中每个点表示共同形成力场的电位集。我们发现贝叶斯优化能够在40次迭代中到达当前最先进的性能的力领域。优化期间的最佳迭代实现了0.78的R-2,并且在训练集上的0.63个日志单元的RMSE,当包括验证集时,将维持这些度量,使R-2为0.8和0.65日志的RMSE单位。因此,这项工作提供了概念证明,阐述了耦合自动化和高效的全局优化的效用,并通过顶部的数据驱动方法来强制现场参数化。与常用的替代方法相比,贝叶斯优化提供全局参数搜索和解决方案的低时间。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号