Handling changes to the underlying matminer featurizers - Githubissues

ppdebreuck / modnet

MODNet: a framework for machine learning materials properties

MIT License

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Handling changes to the underlying matminer featurizers #103

Closed ml-evs closed 1 year ago

ml-evs commented 2 years ago

As discussed a bit on Teams, the latest matminer versions make several changes to featurizers that affect our presets, e.g.,

BondCenter definition changed in https://github.com/hackingmaterials/matminer/commit/c177dd176d5586be33305ee359f9270462f0498a
RadialDistributionFunction was flattened into several features with labels RDF [0.000-0.1000]A (that we previously handled manually).
Probably many more that did not end up affecting our tests.

My proposal to deal with this is

Make a MODNet 0.1.13 release that includes the new pinned dependency files with versions that we know work with the old preset.
Upgrade our dependencies and relax the tests so that we don't check for exact matches between the old DeBreuck2020 preset and what is currently available.
Make a new "kitchen sink" preset that handles the matminer featurizers in their current state.

ml-evs commented 1 year ago

This was completed in #101