Get things ready for publication

[siboehm]

• [x] (Upload the MongoDB dump to AWS? (Leon sends the files to Simon, Simon uploads them))
• [x] Upload the weights of the final models to AWS? (Leon sends the files to Simon, Simon uploads them)
• [X] Make the README nicer
• [x] @MxMstrmn Add one of Leon's excalidraw plots to the README (just paste the image in docs/, to replace the chemical_CPA.png).
• [x] @siboehm Add the correct citation to the README.md
• [x] @MxMstrmn Upload the final Plotting notebooks. (I've deleted the chemCPA/plotting.py file, if it's still needed we should add it back)
• [x] @siboehm Add back the script that runs the model w/o seml
• [x] @MxMstrmn Delete all issues & PRs
• [ ] @siboehm Make a clean squash commit
• [x] Delete the remaining garbage code

Feel free to edit / comment @MxMstrmn

[siboehm]

I don't know if I'd want to re-check all the scripts and figure plotting notebooks, if anything doesn't work it's due to the renaming to chemCPA and that'll be fast to fix for anyone who's invested in continuing the work.

We could add a small script (like the one that I had) for training the model without seml.

[MxMstrmn]

• [x] Upload datasets @siboehm

[siboehm]

Should be gtg