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Transition pathways

Learning committor-consistent collective variables

An artificial neural network-based strategy is developed to learn committor-consistent transition pathways, providing insight into rare events in biomolecular systems.

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Fig. 1: An optimal path connecting two metastable energy basins on a rugged free-energy landscape.

References

  1. Ballard, A. J. & Dellago, C. J. Phys. Chem. B 116, 13490–13497 (2012).

    Article  Google Scholar 

  2. Megías, A. et al. Nat. Comput. Sci. https://doi.org/10.1038/s43588-025-00828-3 (2025).

    Article  Google Scholar 

  3. Bolhuis, P. G., Chandler, D., Dellago, C. & Geissler, P. L. Ann. Rev. Phys. Chem. 53, 291–318 (2002).

    Article  Google Scholar 

  4. Bello-Rivas, J. M. & Elber, R. J. Chem. Phys. 142, 094102 (2015).

    Article  Google Scholar 

  5. Weinan, E., Ren, W. & Vanden-Eijnden, E. J. Phys. Chem. B 109, 6688–6693 (2005).

    Article  Google Scholar 

  6. Branduardi, D., Gervasio, F. L. & Parrinello, M. J. Chem. Phys. 126, 054103 (2007).

    Article  Google Scholar 

  7. Fröhlking, T., Bonati, L., Rizzi, V. & Gervasio, F. L. J. Chem. Phys. 160, 174109 (2024).

    Article  Google Scholar 

  8. France-Lanord, A. et al. J. Chem. Theory Comput. 20, 3069–3084 (2024).

    Article  Google Scholar 

  9. Kang, P., Trizio, E. & Parrinello, M. Nat. Comput. Sci. 4, 451–460 (2024).

    Article  Google Scholar 

  10. He, Z., Chipot, C. & Roux, B. J. Phys. Chem. Lett. 13, 9263–9271 (2022).

    Article  Google Scholar 

Download references

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Correspondence to Francesco Luigi Gervasio.

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Fröhlking, T., Aureli, S. & Gervasio, F.L. Learning committor-consistent collective variables. Nat Comput Sci 5, 520–521 (2025). https://doi.org/10.1038/s43588-025-00834-5

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