A graph-convolutional neural network model for the prediction of chemical reactivity
Connor W. Coley(Massachusetts Institute of Technology), Wengong Jin(Massachusetts Institute of Technology), Luke Rogers(Massachusetts Institute of Technology), Timothy F. Jamison(Massachusetts Institute of Technology), Tommi Jaakkola(Massachusetts Institute of Technology), William H. Green(Massachusetts Institute of Technology), Regina Barzilay(Massachusetts Institute of Technology), Klavs F. Jensen(Massachusetts Institute of Technology)
Cited by 691Open Access
Abstract
the design of the neural model, revealing an understanding of chemistry qualitatively consistent with manual approaches.
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