Authors
Oliver T Unke, Stefan Chmiela, Michael Gastegger, Kristof T Schütt, Huziel E Sauceda, Klaus-Robert Müller
Publication date
2021/12/14
Journal
Nature communications
Volume
12
Issue
1
Pages
7273
Publisher
Nature Publishing Group UK
Description
Machine-learned force fields combine the accuracy of ab initio methods with the efficiency of conventional force fields. However, current machine-learned force fields typically ignore electronic degrees of freedom, such as the total charge or spin state, and assume chemical locality, which is problematic when molecules have inconsistent electronic states, or when nonlocal effects play a significant role. This work introduces SpookyNet, a deep neural network for constructing machine-learned force fields with explicit treatment of electronic degrees of freedom and nonlocality, modeled via self-attention in a transformer architecture. Chemically meaningful inductive biases and analytical corrections built into the network architecture allow it to properly model physical limits. SpookyNet improves upon the current state-of-the-art (or achieves similar performance) on popular quantum chemistry data sets. Notably, it is able to …
Total citations
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