Authors
Kristof T. Schütt, Farhad Arbabzadah, Stefan Chmiela, Klaus R. Müller, Alexandre Tkatchenko
Publication date
2017/1/9
Journal
Nature Communications
Volume
8
Issue
13890
Description
Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol−1) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in …
Total citations
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Scholar articles
KT Schütt, F Arbabzadah, S Chmiela, KR Müller… - Nature communications, 2017