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Conditional mace #57

Merged
merged 43 commits into from
Jun 12, 2024
Merged

Conditional mace #57

merged 43 commits into from
Jun 12, 2024

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sblackburn86
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Add a condition on forces in diffusion mace. This is the same methodology used for the diffusion MLP - inspired by MatterGen: add a term to the node embedding after each message passing layer.

I also cleaned up the config files in examples/

rousseab and others added 30 commits June 8, 2024 17:28
@rousseab
Use torch ode.
9f5c589
@rousseab
ODE sampling experiment.
c8fd617
@rousseab
Introducing a distinction between 'sampler' and 'generator'.
b773948 
Samplers are to compute the loss; generators create new position samples.
@rousseab
Refactoring to distinguish 'sampler' and 'generator'
4fc3216
@rousseab
Fix broken test.
7d65da4
@rousseab
Fix typo.
e4a15fc
@rousseab
One more level of abstraction in the generators.
29f86ac
@rousseab
the ODE position generator.
db877a2
@rousseab
Mark some tests as slow so they can be skipped.
5c17d6e
@rousseab
Create sample trajectory object for ODE generator.
14786a0
@rousseab
Updated the sampling callback to offer options.
3ed1d6d
@rousseab
Fix test.
a324c60
@rousseab
Fix config.
04daed3
@rousseab
Improved visuals.
721834c
@rousseab
Experiment example.
bb78aa8
@rousseab
Looser atol on the ODE solver.
45939f4
@rousseab
Put times on the right device.
d02cbf2
@rousseab
Improve device stuff.
dad4e32
@rousseab
Improve device stuff.
71788d3
@rousseab
Improve device stuff.
9ddd6f9
@rousseab
Improve device stuff.
cc8831c
@rousseab
Improve device stuff.
962f79b
@rousseab
Merge branch 'main' into ode_sampling
c613948
@rousseab
Read from pickle.
e30e358
@sblackburn-mila
adding condition onf forces in diffiusion mace and cleaning the confi…
328cd29 
…g files examples
@sblackburn-mila
more example clean-up
842e260
@sblackburn-mila
fixing a bug with biases in condition_embedding_layer
0e0fc99
@sblackburn-mila
adding condition onf forces in diffiusion mace and cleaning the confi…
7e304aa 
…g files examples
@sblackburn-mila
more example clean-up
37ccedd
@sblackburn-mila
fixing a bug with biases in condition_embedding_layer
225ea0d
@sblackburn86 sblackburn86 requested a review from rousseab June 10, 2024 20:20
rousseab
rousseab approved these changes Jun 11, 2024
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LGTM!

@sblackburn86 sblackburn86 merged commit f34687d into main Jun 12, 2024
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@sblackburn86 sblackburn86 deleted the conditional_mace branch June 12, 2024 14:57
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@rousseab rousseab rousseab approved these changes

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@sblackburn86 @rousseab @sblackburn-mila