feat: add support for LMDB molecular/materials science datasets from FAIR Chemistry#83
Open
amorehead wants to merge 8 commits into
Open
feat: add support for LMDB molecular/materials science datasets from FAIR Chemistry#83amorehead wants to merge 8 commits into
amorehead wants to merge 8 commits into
Conversation
…and validate metadata
… update documentation
…_array function to support foundry training
docs(lmdb): clarify ASE atom array loading
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
📋 PR Checklist
This PR is tagged as a draft if it is still under development and not ready for review.
I have ensured that all my commits follow angular commit message conventions.
I have run
make formaton the codebase before submitting the PR (this autoformats the code and lints it).I have named the PR in angular PR message format as well (c.f. above), with a sensible tag line that summarizes all the changes in the PR.
ℹ️ PR Description
What changes were made and why?
This pull request adds support for LMDB molecular/materials science datasets from FAIR Chemistry. This will enable users to load, analyze, and train models with datasets such as OMol25, OMat24, and OPoly26. The code changes made in this pull request should be fairly modular and unlikely to negatively impact other regions of the codebase.
How were the changes tested?
Dedicated molecular and materials science data loading unit tests were introduced at
tests/ml/datasets/test_lmdb_dataset.py. All tests pass with the commandpytest tests/ml/datasets. Credit goes to @Alex-Abrudan for testing that this branch enables model training with OMol25 usingfoundry.Additional Notes
Thank you for preparing such a modular codebase! That made this implementation fairly straightforward.