外推法
波函数
计算机科学
基准集
量子
原子轨道
深度学习
统计物理学
密度泛函理论
理论计算机科学
量子力学
算法
人工智能
物理
数学
数学分析
电子
作者
Masashi Tsubaki,Teruyasu Mizoguchi
出处
期刊:Cornell University - arXiv
日期:2020-11-16
卷期号:33: 1982-1993
被引量:2
摘要
In this study, we demonstrate that the linear combination of atomic orbitals (LCAO), an approximation of quantum physics introduced by Pauling and Lennard-Jones in the 1920s, corresponds to graph convolutional networks (GCNs) for molecules. However, GCNs involve unnecessary nonlinearity and deep architecture. We also verify that molecular GCNs are based on a poor basis function set compared with the standard one used in theoretical calculations or quantum chemical simulations. From these observations, we describe the quantum deep field (QDF), a machine learning (ML) model based on an underlying quantum physics, in particular the density functional theory (DFT). We believe that the QDF model can be easily understood because it can be regarded as a single linear layer GCN. Moreover, it uses two vanilla feedforward neural networks to learn an energy functional and a Hohenberg--Kohn map that have nonlinearities inherent in quantum physics and the DFT. For molecular energy prediction tasks, we demonstrated the viability of an ``extrapolation,'' in which we trained a QDF model with small molecules, tested it with large molecules, and achieved high extrapolation performance. This will lead to reliable and practical applications for discovering effective materials. The implementation is available at this https URL.
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