diff-use/sampleworks

Refactor: consolidate duplicated guided/unguided paths in FKSteering._run_step 5 days ago

enhancement good first issue engineering P1

18

Framework for modified sampling from biomolecular generative models

Python

Check if output for Protenix from _compute_msa is used, remove if not. 5 days ago

help wanted engineering P1

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Unify density generation in generate_synthetic_density.py with what's in the RSCC script 5 days ago

enhancement help wanted P1

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

GPU memory contention when generating synthetic data with n_jobs>1 on CUDA 18 days ago

help wanted engineering P1

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Dependency conflict betwen sfcalculator-torch and protenix 25 days ago

help wanted engineering

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Output metadata should be updated to include start and end time from JobResult 2 months ago

good first issue engineering CIF issues

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Add/check occupancy input validation 3 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Refactor `annotate_structure_for_wrapper_type` as a util method rather than a method in `tests/conftest.py` 3 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Fix "reward" vs. "loss" semantics 3 months ago

enhancement help wanted

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Unify step_size and guidance_weight in guidance_script_arguments.py and their corresponding usages. 4 months ago

documentation enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Make a method to find and replace NaN values of occupancy, b-factor, etc... and use it where possible. 4 months ago

help wanted engineering

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Configure tests on RewardFunction monotonicity, vmap consistency to test performance both on CPU and GPU (where we have some non-determinism) 4 months ago

enhancement good first issue engineering

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Create a general metadata solution for outputs 4 months ago

help wanted engineering

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Add additional validation of input args like model, method in run_grid_search.py 4 months ago

enhancement good first issue engineering

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Use test cases with more than 3 altlocs for the relevant eval utilities and scripts 4 months ago

enhancement help wanted

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Rename --methods to --method in run_grid_search.py 4 months ago

good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Consider AF3-like base class to consolidate initialize_from_prior across model wrappers 4 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Centralize initial processing in existing ModelWrapper step() functions 4 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Extract shared featurize logic from Boltz1/Boltz2 wrappers 4 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Decide what selection operations and syntax we should support 4 months ago

help wanted

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Use more and more interesting structures as test fixtures 4 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Rename --models to --model in run_grid_search.py 4 months ago

good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Improve handling of output directories for files generated as side effects during featurization (mainly Boltz) 4 months ago

bug help wanted

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Rename classes to avoid confusion with hub.diffuse.science 4 months ago

enhancement help wanted good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Make grid search input file paths relative 4 months ago

help wanted good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Spell-check all docstrings and standardize to NumPy style 4 months ago

documentation help wanted good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

Add input validation for map/model alignment 4 months ago

enhancement good first issue

diff-use/sampleworks

18

Framework for modified sampling from biomolecular generative models

Python

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