Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
By Matthias Rupp , R. Ramakrishnan, O. A. von Lilienfeld. 2015
201 citations recorded by the source corpus.
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.
Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology
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Citations in the corpus
- Deep Learning for Deep Chemistry: Optimizing the Prediction of Chemical Patterns (2019, methodology): “Artificial Intelligence (AI), and machine learning (ML) in particular, are committed to recognizing and learn from these patterns (Mitchell, 2014; Rupp, 2015; Goh et al., 2017; Li et al., 2017; Butler et al., 2018; Fleming, 2018; Gao et al., 2018; Kishimoto et al., 2018; Popova et al., 2018;…”