Open
Conversation
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Why
For some benchmarks, we want to compare structures against reference datasets. For example, we might want to compare the hash of generated materials against LeMat-Bulk to check whether one of the materials is already in the dataset according to some hashing algorithm. This new object tries to tackle this problem.
Method
The way this is implemented here is through a
DatasetStorewhich contains a hashing algorithm, and stores some embeddings (either hashes or vectors based on whether we are using a hasher or a similarity matcher that supports embeddings).A list of structures can then be fitted where we compute the embeddings of all of these structures and store them. This then makes querying candidate materials faster since we don't have to recompute the embeddings of the dataset each time.