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ACEsuit/Polynomials4ML.jl

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Polynomials4ML.jl

Dev Build Status

This package implements a few polynomial basis types, convenient methods for evaluation, derivatives up to second order and (hopefully fast) batched evaluation. The bases currently implemented include:

  • Various orthogonal polynomials via 3-point recursion
  • Trigonometric polynomials
  • Complex and real spherical and solid harmonics
  • Some quantum chemistry basis sets
  • Utilities to recombine them into (tensor) product basis sets
  • Utilities to implement cluster expansion models

We also aim to provide full Lux.jl integration to build layered models. A possible application of this might be to implement various flavours of equivariant deep neural networks.