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feat: add hsqc encoder

Status: Open.

#87 In lamalab-org/MoleculeBind;

· AdrianM0 opened on May 21, 2025

Add a function in the training script that cleans the config

Status: Open.

#74 In lamalab-org/MoleculeBind;

· AdrianM0 opened on Aug 17, 2024

Save train and valid dataset in one folder related to the run

enhancementNew feature or requestNew feature or request

Status: Open.

#69 In lamalab-org/MoleculeBind;

· AdrianM0 opened on Aug 12, 2024

Add package <code>API</code> description to the documentation

documentationImprovements or additions to documentationImprovements or additions to documentation

Status: Open.

#58 In lamalab-org/MoleculeBind;

· AdrianM0 opened on May 21, 2024

Add <code>mypy</code> for typing checks

enhancementNew feature or requestNew feature or request

Status: Open.

#55 In lamalab-org/MoleculeBind;

· AdrianM0 opened on May 15, 2024

Implement entire database retrieval metrics (after getting checkpoints)

analysisRefers to metrics and any analysis scriptsRefers to metrics and any analysis scripts

dataRelated to dataset creation/curationRelated to dataset creation/curation

Status: Open.

#54 In lamalab-org/MoleculeBind;

· AdrianM0 opened on May 12, 2024

Upload a larger dataset to HuggingFace for training the model

dataRelated to dataset creation/curationRelated to dataset creation/curation

Status: Open.

#53 In lamalab-org/MoleculeBind;

· AdrianM0 opened on May 11, 2024

Fix the Makefile (or remove it)

invalidThis doesn't seem rightThis doesn't seem right

Status: Open.

#52 In lamalab-org/MoleculeBind;

· AdrianM0 opened on May 11, 2024

Add unit tests

enhancementNew feature or requestNew feature or request

Status: Open.

#23 In lamalab-org/MoleculeBind;

· AdrianM0 opened on Apr 11, 2024