转移学习超参数用于快速构建异型GPR模型:设计和应用到机器学习的力场FFLUX
Bienfait K Isamura1, Paul L A Popelier1
1Department of Chemistry, The University of Manchester, Manchester, M13 9PL, UK. paul.popelier@manchester.ac.uk.
Physical chemistry chemical physics : PCCP
|September 3, 2024
概括
转移学习 (TL) 加快了FFLUX模拟中使用的异型高斯过程回归 (GPR) 模型的训练. 这种方法可以显著加快模型开发的速度,同时保持或提高模拟准确性.
科学领域:
- 计算化学的计算化学
- 机器学习在材料科学中的应用
背景情况:
- 像FFLUX这样的可极化机器学习力场依赖于准确的高斯过程回归 (GPR) 模型.
- 训练这些模型涉及优化超参数,这是一个计算密集的过程,与传统的直接学习 (DL) 方法相比,规模不佳.
研究的目的:
- 开发一个转移学习 (TL) 协议,以加快异型GPR模型的训练.
- 为提高FFLUX模拟开发准确GPR模型的效率.
主要方法:
- 采用种植放松机制,利用数据子集上的小源模型来识别最佳超参数.
- 这种TL方法在各种分子系统上进行了测试,包括,乙醇,酸二聚物和fomepizole.
主要成果:
- 通过TL协议,GPR模型的构建速度比DL方法快了数量级.
- 在FLUX几何优化和振动模式计算方面,TL模型表现与DL模型相比或优于DL模型.
结论:
- 拟议的TL协议显著加快了异型GPR模型的开发.
- 在FLUX模拟中,TL训练模型是高效和有效的,比DL训练模型提供竞争力或更高的准确性.
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