Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

  title={Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning},
  author={Marcel F. Langer and Alex Goessmann and Matthias Rupp},
  journal={npj Computational Materials},
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine learning can reduce these costs, often by orders of magnitude, by interpolating between reference simulations. This requires representations that describe any molecule or material and support interpolation. We comprehensively review and discuss current… 
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