All Stories

  1. Fast and flexible long-range models for atomistic machine learning

    Article • The Journal of Chemical Physics, April 2025, American Institute of Physics

    Michele Ceriotti

  2. i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

    Article • The Journal of Chemical Physics, August 2024, American Institute of Physics

    Michele Ceriotti

  3. Wigner kernels: Body-ordered equivariant machine learning without a basis

    Article • The Journal of Chemical Physics, July 2024, American Institute of Physics

    Michele Ceriotti

  4. Fast evaluation of spherical harmonics with sphericart

    Article • The Journal of Chemical Physics, August 2023, American Institute of Physics

    Michele Ceriotti

  5. Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four body interactions"

    Article • The Journal of Chemical Physics, October 2022, American Institute of Physics

    Michele Ceriotti

  6. Unified theory of atom-centered representations and message-passing machine-learning schemes

    Article • The Journal of Chemical Physics, May 2022, American Institute of Physics

    Michele Ceriotti

  7. Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

    Article • The Journal of Chemical Physics, January 2022, American Institute of Physics

    Michele Ceriotti

  8. Optimal radial basis for density-based atomic representations

    Article • The Journal of Chemical Physics, September 2021, American Institute of Physics

    Michele Ceriotti

  9. Machine learning meets chemical physics

    Article • The Journal of Chemical Physics, April 2021, American Institute of Physics

    Michele Ceriotti

  10. Efficient implementation of atom-density representations

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Michele Ceriotti

  11. Error estimation for machine learning models in computational chemistry

    Article • The Journal of Chemical Physics, February 2021, American Institute of Physics

    Michele Ceriotti

  12. Recursive evaluation and iterative contraction of N-body equivariant features

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    Michele Ceriotti

  13. Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    Michele Ceriotti

  14. Incorporating long-range physics in atomic-scale machine learning

    Article • The Journal of Chemical Physics, November 2019, American Institute of Physics

    Michele Ceriotti

  15. A new kind of atlas of zeolite building blocks

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Michele Ceriotti, Scott Auerbach

  16. Atom-density representations for machine learning

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Michele Ceriotti

  17. Unsupervised machine learning in atomistic simulations, between predictions and understanding

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Michele Ceriotti