ASMSA

Analysis and Sampling of Molecular Simulations by adversarial Autoencoders

Binder is likely to be broken right now :-(

Description

TODO

Badges

TODO

Getting started

TODO

Test and Deploy

Full support for distributed hyperparameter tuning is available at CERIT-SC Jupyterhub:

1. Go to https://hub.cloud.e-infra.cz/ and log in with your Metacentrum account
2. Either click on Start my server for the default, or type a specific name and click Add New Server
3. Fill in the submit form:
   • Select an image: Custom
   • Custom image name: ljocha/asmsa:2023-19
   • Select persistent home type: New at the first time, Existing is prefered afterwards
   • Select persistent home (when Existing in the previous choice): pick you prefered one, or stick with the only one offered
   • I want MetaCentrum home: no
   • Would you like to connect project directory: no
   • Select number of CPUs: 2 (it's enough for the notebook, parallel workers are not counted here)
   • Memory: 8 GB (appears to be enough for this usecase)
   • GPU: None (it turns out that our models are too small to leverage GPU accelleration)
4. Click on Start
5. Depending on the container image cache status Jupyterlab starts in few seconds (the image was cached) or several minutes (it must be downloaded)
6. click on asmsa.ipynb in the left panel and follow instructions in the notebook

Visuals

TODO (screenshots, ...)

Installation

TODO

Usage

TODO

Support

TODO

License

TODO

Project status

In development... No main usable version released yet