MXMNetBesselBasis Layer

[riya-singh28]

Description

This layer implements a basis layer for the MXMNet model using Bessel functions.
The basis layer is used to model radial symmetry in molecular systems.

The output of the layer is given by:

output = envelope(dist / cutoff) * (freq * dist / cutoff).sin()

Type of change

Please check the option that is related to your PR.

• Bug fix (non-breaking change which fixes an issue)
• New feature (non-breaking change which adds functionality)
• Breaking change (fix or feature that would cause existing functionality to not work as expected)
  • In this case, we recommend to discuss your modification on GitHub issues before creating the PR
• Documentations (modification for documents)

Checklist

• My code follows the style guidelines of this project
  • Run yapf -i <modified file> and check no errors (yapf version must be 0.32.0)
  • Run mypy -p deepchem and check no errors
  • Run flake8 <modified file> --count and check no errors
  • Run python -m doctest <modified file> and check no errors
• I have performed a self-review of my own code
• I have commented my code, particularly in hard-to-understand areas
• I have made corresponding changes to the documentation
• I have added tests that prove my fix is effective or that my feature works
• New unit tests pass locally with my changes
• I have checked my code and corrected any misspellings

[riya-singh28]

[riya-singh28]

@rbharath @vsomnath @ARY2260 PR is ready for review.

[vsomnath]

Don't want to have two PRs both of which add something about the _MXMnetEnvelope - I will wait till the previous one is merged in before reviewing this one.

[riya-singh28]

@rbharath @vsomnath @ARY2260 PR is ready to review.

[ARY2260]

It should be fine here now, but try to use general type hints in cases like these like nn.Module

[ARY2260]

LGTM

[rbharath]

LGTM