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. Author manuscript; available in PMC: 2022 May 30.
Published in final edited form as: J Comput Chem. 2021 Mar 30;42(14):1006–1017. doi: 10.1002/jcc.26519

Table 6:

Parameters for the Geometric Scattering for Graphs algorithm. The square brackets show all of the values examined for each parameter. For “Scattering operators”, ‘z’ represents the zero order operator, ‘f’ is first order, and ‘s’ is second order.

Parameter Values
Adjacency matrix (A) [2D, 3D]
Wavelet maximum scale index (J) [4, 5, 6, 7, 8]
Scattering operators (z, f, s) Four combinations
(z, f), (z, s), (f, s), (z, f, s)
Atom classification [AC1, AC5, AC36/AC31, ACall]