reproducibility improvement

Sm00thix / IKPLS

Fast CPU and GPU Python implementations of Improved Kernel PLS by Dayal and MacGregor (1997) and Shortcutting Cross-Validation by Engstrøm (2024).

https://ikpls.readthedocs.io/en/latest/

Apache License 2.0

10 stars 4 forks source link

Closed parmentelat closed 4 months ago

parmentelat commented 4 months ago

the point here is twofold:

superficially improved the readme about estimated measurements
refactor the reproducing notebook; that first version was a little rough, and needed to be made more user-friendly:
- more consistent workflow
- more command-line options -g (gpu only) -s (fast runs only) -d (dry-run)
- interruptible with Control-C