Automatic discovery of chemical reactions using imposed activation

  title={Automatic discovery of chemical reactions using imposed activation},
  author={C. Lavigne and G. dosPassosGomes and Robert Pollice and Al{\'a}n Aspuru-Guzik},
Computational power and quantum chemical methods have improved immensely since computers were first applied to the study of reactivity, but the de novo prediction of chemical reactions has remained challenging. We show that complex reactions can be efficiently and autonomously predicted using chemical activation imposed by simple geometrical constraints. Our approach is demonstrated on realistic and challenging chemistry, such as a triple cyclization cascade involved in the total synthesis of a… Expand
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