I'm generally trying to adhere to semver here. This means that in v0.*, assume breaking changes are always possible, even without a major version bump...however, I will try to always note them here if they happen...

Categories to include for each release, if relevant: breaking, added, fixed, removed/deprecated

v0.2.2 [date]


  • DEQ layer and model-builder, tests for both


  • compatible with ChemistryFeaturization v0.6.0

v0.2.1 [2021-09-30]

Breaking (sort of)

  • removed examples that didn't really work anyway


  • tests for models and examples


  • example updated for new ChemistryFeaturization API

v0.2.0 [2021-07-14]

Identical to v0.1.3, tagged for some Pkg convenience purposes.

v0.1.4 [2021-07-14]

Identical to v0.1.2 but with Flux compat entry included both v0.11 and v0.12.

v0.1.3 [2021-07-09]


  • now compatible with latest ChemistryFeaturization API

v0.1.2 [2021-03-22]


  • CGCNN model builder defaults to half atom_conv_fea_len for pooled_fea_len parameter
  • docs: add documentation website!
  • docs: remove conda environment files from example 1 and just include instructions to set up an environment from scratch for downloading data


  • import loss functions via Flux.Losses to be compatible with upcoming Flux v0.12
  • change syntax of build_graphs_batch in example 2 to match changes to ChemistryFeaturization
  • rename master branch to main

v0.1.1 [2021-03-11]


  • explicitly import Flux.glorot_uniform, which is no longer exported by Flux otherwise

v0.1.0 [2021-02-25]

First released version!


  • create AGNConv and AGNPool layers
  • create basic CGCNN model builder