ersilia-os / olinda

Chemistry model distillation, based on 1024-dimensional embeddings
GNU General Public License v3.0
4 stars 1 forks source link

[Batch] Complete Olinda v1 #8

Closed GemmaTuron closed 1 week ago

GemmaTuron commented 1 month ago

The Olinda package has had several stages of development. We aim now to complete a fully working version of Olinda, v1, which will be focused on ZairaChem models (see ersilia-os/zaira-chem#32) but have the modular functionality to easily adapt to other models, like third-party models in the Ersilia Model Hub.

To that end, there are several improvements to be made before merging @JHlozek branch into the main repository. Once this v1 is complete, @miquelduranfrigola and @GemmaTuron will work to convert ZairaChem to individual modules (ersilia-os/zaira-chem#30) and in turn, Olinda if necessary.

Below a general guide of the tasks to be completed to that end, and the issues related to it:

GemmaTuron commented 1 week ago

@JHlozek has made an amazing work on all the above issues. Please open a PR to merge both Olinda and ZairaChem forks into the main code and we (@miquelduranfrigola and @GemmaTuron) will take it up. We will open issues related to the reformatting and modularity of Zairachem/Olinda + documentation for end users as we advance