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rousseab

An equivariant analytical score, and proper equivariant transporter.

Feb 16, 2025

f26ab2c · Feb 16, 2025

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Name		Name	Last commit message	Last commit date
parent directory ..
active_learning_loop		active_learning_loop	Cleaned up imports	Oct 22, 2024
analysis/ovito_utilities		analysis/ovito_utilities	Move things around, smoke test.	Feb 10, 2025
data		data	Adapt the Gaussian data module to the new noising paradigm.	Jan 29, 2025
generators		generators	Constraint initialization through dependency injection.	Jan 16, 2025
loss		loss	Remove meaningless, useless broken test.	Nov 29, 2024
models		models	A properly equivariant analytical score network.	Feb 10, 2025
noise_schedulers		noise_schedulers	Propagate the choice of noise schedule.	Jan 9, 2025
noisers		noisers	More granularity in the loss modules. Also, more isort.	Nov 4, 2024
oracle		oracle	remove needless test	Nov 15, 2024
regularizers		regularizers	Regularize with equivariant regression.	Feb 10, 2025
sampling		sampling	sure but why	Nov 25, 2024
score		score	Compute log wrapped gaussians.	Dec 24, 2024
test_docs		test_docs	first commit	Feb 20, 2024
transport		transport	An equivariant analytical score, and proper equivariant transporter.	Feb 16, 2025
utils		utils	Simple method to find closest neighbor.	Feb 10, 2025
__init__.py		__init__.py	Utilities to generate fake data for tests.	Apr 19, 2024
conftest.py		conftest.py	Add the MPS device, if available.	Nov 15, 2024
fake_data_utils.py		fake_data_utils.py	Revamping of dataloading code to deal with element strings.	Nov 12, 2024
test_fake_data_utils.py		test_fake_data_utils.py	Faster permutation finding function.	May 6, 2024
test_hp_utils.py		test_hp_utils.py	Cleaned up imports	Oct 22, 2024
test_sample_diffusion.py		test_sample_diffusion.py	Cleaner force field wrapper.	Feb 12, 2025
test_train_diffusion.py		test_train_diffusion.py	Remove needless noise-related things, now that the data module takes …	Jan 29, 2025
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