Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models

no code implementations • 19 Aug 2016 • Dipti Jasrasaria, Edward O. Pyzer-Knapp, Dmitrij Rappoport, Alan Aspuru-Guzik

While the structure representations based on atom connectivities are prevalent for molecules, two-dimensional descriptors are not suitable for describing molecular crystals.

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