Authors
Kristof T Schütt, Huziel E Sauceda, Pieter-Jan Kindermans, Alexandre Tkatchenko, Klaus-Robert Müller
Publication date
2018
Journal
The Journal of Chemical Physics
Volume
148
Issue
24
Pages
241722
Description
Deep learning has led to a paradigm shift in artificial intelligence, including web, text, and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning, in general, and deep learning, in particular, are ideally suitable for representing quantum-mechanical interactions, enabling us to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for molecules and materials, where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and …
Total citations
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Scholar articles
KT Schütt, HE Sauceda, PJ Kindermans, A Tkatchenko… - The Journal of Chemical Physics, 2018