Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

详细信息    查看全文

• 作者：Matthias Rupp ; Raghunathan Ramakrishnan ; O. Anatole von Lilienfeld
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：August 20, 2015
• 年：2015
• 卷：6
• 期：16
• 页码：3309-3313
• 全文大小：318K
• ISSN：1948-7185

文摘

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach accuracies on par with density functional theory reference. Locality is exploited within nonlinear regression via local atom-centered coordinate systems. The approach is validated on a diverse set of 9 k small organic molecules. Linear scaling of computational cost in system size is demonstrated for saturated polymers with up to submesoscale lengths.