Completeness of Atomic Structure Representations
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Achieving a complete and symmetric description of a group of point particles, such as atoms in a molecule, is a common problem in physics and theoretical chemistry. The introduction of machine learning to science has made this issue even more critical, as it underpins the ability of a model to reproduce arbitrary physical relationships, and to do so while being consistent with basic symmetries and conservation laws. However, the descriptors that are commonly used to represent point clouds – most notably those adopted to describe matter at the atomic scale – are unable to distinguish between special arrangements of particles. This makes it impossible to machine learn their properties. Frameworks that are provably complete exist, but are only so in the limit in which they simultaneously describe the mutual relationship between all atoms, which is impractical. We introduce, and demonstrate on a particularly insidious class of atomic arrangements, a strategy to build descriptors that rely solely on information on the relative arrangement of triplets of particles, but can be used to construct symmetry-adapted models that have universal approximation power.
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