Permutation in analytical score #113

rousseab · 2024-12-27T00:45:20Z

In this PR,

Data Module creation is made more flexible: we can now create an "on-the-fly" Gaussian dataset for testing ideas
the analytical score is revamped to be callable like any Score Network
the EGNN score network now works in 1D, 2D and 3D.
a score visualization class and a corresponding callback are created to let us look at the score along specified direction.
This is great for seeing what is going on in a simple 2 atoms test case:

…fig file.

This way, we can pass the analytical score network through the main code.

rousseab added 24 commits December 24, 2024 10:23

Compute log wrapped gaussians.

439d7d8

Permutation over atomic indices.

12d7871

Code a trivial factorial function to avoid importing something else.

83e99b8

Improved analytical score network.

58c3734

Refactor name of datamodule module.

ecfe3ce

Rename lammps preprocessor code.

b1f7255

Better name.

51a612c

Align test name.

7f10189

Better naming and clean data module instantiation.

d6fc645

A new data module for on-the-fly Gaussian datasets.

14825ca

The ability to instantiate a Gaussian data module.

8d54ef4

Make it easier to instantiate the analytical score network from a con…

bfb8506

…fig file.

Add analytical score network to possible models to instantiate.

99bbaf4

Fix exp details.

778b4d9

Cleaner data module instantiation.

27c566a

More comments for debug server.

714b583

Make it possible to turn off the optimizer.

bb7e1f3

This way, we can pass the analytical score network through the main code.

Class to plot the scores along a direction.

89fb2ad

Fancier score viewer.

9da231e

Bring scores back to cpu.

d0d0b23

New callback to show scores along a path.

f335322

Fix assert error comment.

4071d3a

Ensure that the EGNN score network works in 1D, 2D and 3D.

98afd87

an example using the on-the-fly data module

fd25a21

rousseab requested a review from sblackburn86 December 27, 2024 00:45

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