Molecular quantum chemical data sets and databases for machine learning potentials

作者：Arif Ullah, Yuxinxin Chen, Pavlo O. Dral · 发表于：Machine Learning: Science and Technology · 年份：2024 · DOI：10.1088/2632-2153/ad8f13 · 被引用次数：21 · 研究领域：Computer Science、Physics

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM) methods, which are often computationally intensive. Central to the success of ML models is the quality and comprehensiveness of the data sets on which they are trained. Quantum chemistry data sets and databases, comprising extensive information on molecular structures, energies, forces, and other properties derived from QM calculations, are crucial for developing robust and generalizable ML potentials. In this review, we provide an overview of the current landscape of quantum chemical data sets and databases. We examine key characteristics and functionalities of prominent resources, including the types of information they store, the level of electronic structure theory employed, the diversity of chemical space covered, and the methodologies used for data creation. Additionally, an updatable resource is provided to track new data sets and databases at https://github.com/Arif-PhyChem/datasets_and_databases_4_MLPs. This resource also has the overview in a machine-readable database format with the Jupyter notebook example for analysis. Looking forward, we discuss the challenges associated with the rapid growth of quantum chemical data sets and databases, emphasizing the need for updatable and accessible resources to ensure the long-term utility of th...