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Molecular design

Crafting molecular architectures with guided diffusion

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A guided diffusion model pushes the boundaries of de novo molecular design, extensively exploring the chemical space and generating chemical compounds that satisfy custom target criteria.

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Fig. 1: Algorithm behind inverse molecular design with GaUDI.

References

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Authors and Affiliations

  1. Heidelberg Institute for Theoretical Studies (HITS gGmbH), Heidelberg, Germany

    Ganna Gryn’ova

  2. Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Germany

    Ganna Gryn’ova

Authors
  1. Ganna Gryn’ova
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Correspondence to Ganna Gryn’ova.

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The author declares no competing interests.

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Gryn’ova, G. Crafting molecular architectures with guided diffusion. Nat Comput Sci 3, 821–822 (2023). https://doi.org/10.1038/s43588-023-00533-z

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