期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 8, 页码 4386-4398出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00312
关键词
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资金
- Molecular Sciences Software Institute (MolSSI)
- U.S. National Science Foundation (NSF)
- Molecular Sciences Software Institute (MolSSI) under NSF [ACI-1547580]
- NSF [CHE-1661604]
We introduce a free and open-source software package (PES-Learn) which largely automates the process of producing high-quality machine learning models of molecular potential energy surfaces (PESs). PES-Learn incorporates a generalized framework for producing grid points across a PES that is compatible with most electronic structure theory software. The newly generated or externally supplied PES data can then be used to train and optimize neural network or Gaussian process models in a completely automated fashion. Robust hyperparameter optimization schemes designed specifically for molecular PES applications are implemented to ensure that the best possible model for the data set is fit with high quality. The performance of PES-Learn toward fitting a few semiglobal PESs from the literature is evaluated. We also demonstrate the use of PES-Learn machine learning models in carrying out high-level vibrational configuration interaction computations on water and formaldehyde.
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