Code

Regularizers#114

Code

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rousseab merged 27 commits intomainmila-iqia/diffusion_for_multi_scale_molecular_dynamics:mainfrom fokker_planck_regularizermila-iqia/diffusion_for_multi_scale_molecular_dynamics:fokker_planck_regularizerCopy head branch name to clipboardJan 9, 2025

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Commits

Commits on Dec 27, 2024

• Utility class to compute sigma and its derivative.

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• A utility module to only compute sigma(t).

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Commits on Dec 28, 2024

• A dummy score network where we can compute the analytical derivatives by hand.

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• A score fokker planck regularizer.

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• A method to compute the loss contribution from FP.

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• Pick up regularizer parameters from config.

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Commits on Dec 29, 2024

• Add an option for the exact laplacian calculation.

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• Embed the relative coordinates ensuring periodicity in the MLP.

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• Fixed broken tests because of new config parameter.

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Commits on Jan 2, 2025

• Make regularizers more generic and configurable, so we can define different kinds.

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• init file for regularizer folder.

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• Better separation of concerns.

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• Implement an Oracle regularizer.

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Commits on Jan 3, 2025

• A useful script to create videos of vector fields.

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Commits on Jan 4, 2025

• Modify the predictor corrector generator to be able to generate partial trajectories.

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Commits on Jan 6, 2025

• A new consistency-based regularizer.

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• Fix issue.

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• Fix typo.

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• Always pick a large enough 'random time' so that we can make full number of sampling steps.

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Commits on Jan 7, 2025

• Optionally pass in an analytical score network to draw trajectories.

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• Some analysis and plotting.

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• Add permutation equivariance to the MLP model.

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Commits on Jan 8, 2025

• Modify the sampling script so that we can pass an ad-hoc score network as input.

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• Various scripts to run and analyse preliminary regularization experiments.

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• Fix docstring.

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• Fix MLP error.

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• Fix error in comment.

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