2023.05.2

[dominiquesydow]

This release adds a deep learning edition with 6 new talktorials. An overview is given in the pre-print TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications.

More details below.

What's changed

New talktorials

• T033: Molecular representations by @gerritgr [DL Edition] T033: Molecular representations #314
• T034: Recurrent neural networks for molecular property prediction by @azmtag [DL Edition] T035: SMILES based property prediction #320
• T035: Graph neural networks for molecular property prediction by @PaulaKramer [DL Edition] T034: GNN based molecular property prediction #287
• T036: E(3)-equivariant graph neural network for molecular property prediction by @joschka-gross [DL Edition] T037: E(3)-invariant graph neural networks #326
• T037: Uncertainty estimation by @mbackenkoehler [DL Edition] T036: Uncertainty estimation #286
• T038: Protein ligand interaction prediction by @Old-Shatterhand [DL Edition] T038: Protein Ligand Interaction Prediction #290

Fixes

• Updated environment for new notebooks and integrate into CI by @mbackenkoehler
• Additional notebook reviews by @f-sod, @hamzaibrahim21, @verenawolf and @AndreaVolkamer
• Added talktorials on the website @PaulaKramer [DL edition] Website update #384
• T020: Fixed typo by @jaketanderson Fix: Added square root to make talktutorial 20 RMSD. Currently it's MSD. #383

Notes

• Talktorials T035, T036, and T038 currently require a manual installation of pytorch-geometric
• Some talktorials are ignored in the CI because they may require repeated executions, mainly due to the use of online APIs. Docs CI: ignore some 403 in linkcheck #382

New contributors - Thanks!

• @gerritgr
• @azmtag
• @joschka-gross
• @Old-Shatterhand
• @f-sod
• @jaketanderson
• Verena Wolf

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This discussion was created from the release 2023.05.2.