Extend single-step evaluation with stereo-agnostic results #102
Conversation
This file contains 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
AustinT
approved these changes
Sep 12, 2024
kmaziarz
force-pushed
the
kmaziarz/results-modulo-stereo
branch
from
0bf0c86 to
d2fa118
Compare
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Outdated suggestions cannot be applied.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.
This PR adds an
include_results_modulo_stereoflag to the single-step evaluation script to additionally compute metrics (top-k accuracy, MRR) under a relaxed notion of success which ignores stereochemistry information. This can be useful to assess what fraction of errors made by the model are due to a mismatch in chirality. Additionally, this PR also slightly tidies up the printing of eval results.