Average minimum distance#

An intuitive way to describe geometries is via distances. However, a simple list of distances is not a good descriptor as it is not permutation invariant.

[PDD] solves this using lexicographic sorting and [AMD] derives a fixed-length descriptor per structure using the average as pooling function.

In mofdscribe, we allow the user to specify a pooling function and to compute the descriptor for custom sets of elements.

Featurizers: AMD AMD ../../_images/arrow-right-circle.svg
considers_geometry: True
considers_structure_graph: False
encodes_chemistry: optionally
scalar: False
scope: local

Described by Widdowson et al. [AMD] [PDD].