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The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.

Ilyes BatatiaSimon L. BatznerDávid Péter KovácsAlbert MusaelianGregor N. C. SimmRalf DrautzChristoph OrtnerBoris KozinskyGábor Csányi
Published in: CoRR (2022)
Keyphrases
  • design space
  • design parameters
  • high order
  • design choices
  • design process
  • response surface
  • design space exploration
  • higher order
  • search space
  • rotation invariant
  • design tools
  • data sets
  • real world
  • learning algorithm