Atomistic structure learning

27 Feb 2019Mathias S. JørgensenHenrik L. MortensenSøren A. MeldgaardEsben L. KolsbjergThomas L. JacobsenKnud H. SørensenBjørk Hammer

One endeavour of modern physical chemistry is to use bottom-up approaches to design materials and drugs with desired properties. Here we introduce an atomistic structure learning algorithm (ASLA) that utilizes a convolutional neural network to build 2D compounds and layered structures atom by atom... (read more)

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