All Stories

  1. i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
  2. Wigner kernels: Body-ordered equivariant machine learning without a basis
  3. Fast evaluation of spherical harmonics with sphericart
  4. Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four body interactions"
  5. Unified theory of atom-centered representations and message-passing machine-learning schemes
  6. Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
  7. Optimal radial basis for density-based atomic representations
  8. Machine learning meets chemical physics
  9. Efficient implementation of atom-density representations
  10. Error estimation for machine learning models in computational chemistry
  11. Recursive evaluation and iterative contraction of N-body equivariant features
  12. Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
  13. Incorporating long-range physics in atomic-scale machine learning
  14. A new kind of atlas of zeolite building blocks
  15. Atom-density representations for machine learning
  16. Unsupervised machine learning in atomistic simulations, between predictions and understanding