Skip to main content

Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.

  • News & Views
  • Published:

Molecular design

Crafting molecular architectures with guided diffusion

Nature Computational Science volume 3, pages 821–822 (2023)Cite this article

Subjects

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.

This is a preview of subscription content, access via your institution

Access options

Buy this article

  • Purchase on Springer Link
  • Instant access to full article PDF
Buy now

Prices may be subject to local taxes which are calculated during checkout

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

References

  1. Weiss, T. et al. Nat. Comput. Sci. https://doi.org/10.1038/s43588-023-00532-0 (2023).

    Article  Google Scholar 

  2. Hoogeboom, E., Satorras, V. G., Vignac, C. & Welling, M. Proc. 39th Int. Conf. Machine Learning 162, 8867–8887 (2022).

    Google Scholar 

  3. Weiss, T., Wahab, A., Bronstein, A. M. & Gershoni-Poranne, R. J. Org. Chem. 88, 9645–9656 (2023).

    Article  Google Scholar 

  4. Anstine, D. M. & Isayev, O. J. Am. Chem. Soc. 145, 8736–8750 (2023).

    Article  Google Scholar 

  5. Pyzer-Knapp, E. O. et al. Annu. Rev. Mater. Res. 45, 195–216 (2015).

    Article  Google Scholar 

Download references

Author information

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
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Ganna Gryn’ova.

Ethics declarations

Competing interests

The author declares no competing interests.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

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

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1038/s43588-023-00533-z

Search

Advanced search

Quick links

Nature Briefing AI and Robotics

Sign up for the Nature Briefing: AI and Robotics newsletter — what matters in AI and robotics research, free to your inbox weekly.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing: AI and Robotics