ANI-1: an extensible neural network potential with DFT accuracy at force field computational costElectronic supplementary information (ESI) available. See DOI: 10.1039/c6sc05720a

Deep learning is revolutionizing many areas of science and technology, especially image, text, and speech recognition. In this paper, we demonstrate how a deep neural network (NN) trained on quantum mechanical (QM) DFT calculations can learn an accurate and transferable potential for organic molecul...

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Hauptverfasser:	Smith, J. S, Isayev, O, Roitberg, A. E
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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