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.

Uncertainty dynamics

Biasing energy surfaces towards the unknown

A biasing potential is derived from the uncertainty of a neural network ensemble and used to modify the potential energy surface in molecular dynamics simulations and facilitate the determination of underrepresented structural regions.

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

Access options

Rent or buy this article

Get just this article for as long as you need it

$39.95

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

Fig. 1: The UDD-AL method.

References

  1. Behler, J. & Parrinello, M. Phys. Rev. Lett. 98, 146401 (2007).

    Article  Google Scholar 

  2. Bartók, A. P., Kondor, R. & Csányi, G. Phys. Rev. B 87, 184115 (2013).

    Article  Google Scholar 

  3. Schütt, K. et al. SchNet: A continuous-filter convolutional neural network for modeling quantum interactions. In 31st Conference on Neural Information Processing Systems 991–1002 (NIPS, 2017).

  4. Smith, J. S., Isayev, O. & Roitberg, A. E. Chem. Sci. 8, 3192–3203 (2017).

    Article  Google Scholar 

  5. Batzner, S. et al. Nat. Commun. 13, 2453 (2022).

    Article  Google Scholar 

  6. Musaelian, A. et al. Nat. Commun. 14, 579 (2023).

    Article  Google Scholar 

  7. Vandermause, J. et al. npj Comput. Mater. 6, 20 (2020).

    Article  Google Scholar 

  8. Kulichenko, M. et al. Nat. Comput. Sci. https://doi.org/10.1038/s43588-023-00406-5 (2023).

    Article  Google Scholar 

  9. Bussi, G. & Laio, A. Nat. Rev. Phys. 2, 200–212 (2020).

    Article  Google Scholar 

  10. Behler, J. Int. J. Quantum Chem. 115, 1032–1050 (2015).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Simon Batzner.

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

Batzner, S. Biasing energy surfaces towards the unknown. Nat Comput Sci 3, 190–191 (2023). https://doi.org/10.1038/s43588-023-00420-7

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1038/s43588-023-00420-7

Search

Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

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