22. Changelog#

22.1. Version 1.3.1 (2022-12-17)#

  • Added linkify to dependencies

  • Fixed Issues #221, #202, #191, #215, #174, #201, #220, #211, #197, #198, #204

22.2. Version 1.3.0 (2022-12-05)#

  • Fixed sklean pip install name

  • Updated batch norm discussion

  • Added exercises to GNN, XAI chapters

  • Fixed discussion of pooling invariance

  • Progress on molnet chapter

22.3. Version 1.2.0 (2022-10-04)#

  • Added simpletransformers and e3nn dependencies

  • Added two new chapters - e3nn_traj, pre-training

  • Various fixes in Equivariant, tuning chapters.

22.4. Version 1.1.1 (2022-09-13)#

  • Various typos/bug fixes in chapters

  • Fixed import errors in dmol package

  • Removed constantly failing branch deploy

22.5. Version 1.1.0 (2022-07-05)#

  • Added more information on stereochemistry

  • Added autoplayer for mp4s

22.6. Version 1.0.0 (2022-07-01)#

  • Livecommsj release

22.7. Version 0.5.1 (2022-06-20)#

  • Added SymPy

  • Added description of nonlinearity to equiv chapter

  • Added example implementation to equiv chapter

22.8. Version 0.5.0 (2022-06-17)#

  • Added Merhad’s Chapter on Hyperparameter optimization

  • Removed permutation equivariance from equivariance chapter

  • Finished irrep discussion in that chapter

  • Started new chapter on modern molecule nets

  • Removed pygraphviz

  • Switched to rdkit

22.9. Version 0.4.3 (2022-05-31)#

  • Increased standard figure size a bit

  • Revised GNN intro

22.10. Version 0.4.2 (2022-05-30)#

  • Doubled DPI on figures

  • Revised GNN chapter to have discussion of future section

  • Fixed long-standing emlp bug

  • Improved logic on branch deploy

22.11. Version 0.4.1 (2022-05-29)#

  • Add SchNet implementation

  • Switched to three version scheme

22.12. Version 0.3 (2022-05-28)#

  • Centered output figures

  • Made github button open on github

  • Add SchNet description to GNN

22.13. Version 0.2 (2022-05-27)#

  • Put package onto pypi

  • Revised fonts

22.14. Version 0.1 (2022-05-26)#

  • First versioned released

  • Added consistent style to plots

  • Simplifed header

  • Replaced logo

  • Bumped to latest dependencies