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[WIP] Energy gradient as target for the Forces #27

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Merged
vict0rsch merged 66 commits into from
Nov 9, 2022
Merged

[WIP] Energy gradient as target for the Forces #27

vict0rsch merged 66 commits into from
Nov 9, 2022

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@vict0rsch vict0rsch commented Oct 26, 2022 •
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  • Create simple force decoder
  • Create detached target for forces
  • Check gradient for .pos or .fa_pos
  • Adapt training
  • Explore force decoder architectures
  • Standardize fa_X shapes

    
"fa_pos"  AxFx3
    
"fa_cell" GxFx3x3
    
"fa_rot" GxFxDxD , D \in {2, 3}

TBD

  • test_model_invariance -> test forces?
  • S2EF otf_graph value?

vict0rsch
vict0rsch commented Oct 26, 2022
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vict0rsch commented Oct 28, 2022 •
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🎉 `python test_all.py` finished testing 60 configs in  7.95m on commit 5cb4b31. 48/60 succeeded. [2022-10-28 15:44:09]

vict0rsch and others added 27 commits November 2, 2022 13:00
@vict0rsch
rename regress_forces to regress_forces_as_grad
0680442
@vict0rsch
standardize forces_forward and energy_forward
8c7dcf5
@vict0rsch
refactor to compute_metrics
dfbacab
@vict0rsch
regress_forces as string in `{"from_energy", "direct", "direct_with…
e0f2c4d 
…_gradient_target"}`
@vict0rsch
Missing regress_forces param
6c8eb80
@vict0rsch
improve config handling for regress_forces
bd2e04f
@vict0rsch
rename model imports
6c0971f
@vict0rsch
move data.pos.requires_grad_(True) up before energy computations
b25edf8
@vict0rsch
add regress_forces tests
d800908
@vict0rsch
missing fanet config attrs
c57790a
@vict0rsch
move force decoders to their own file
2148652
@vict0rsch
add force decoder to fanet
4003dc7
@vict0rsch
improve compute_metrics and evaluator to handle forces grad targets
e2189df
@vict0rsch
add force regression tests
d9698fd
@vict0rsch
mlp starts from input_channels
f98d4e7
@vict0rsch
deprecated all_frames duplicate
9bb16d8
@vict0rsch
rename transforms to graph_transforms with rotations and reflections
a026d70
@vict0rsch
store FA rotation matrices
993c94d
@vict0rsch
eval batch size to 2
cf410aa
@vict0rsch
test_model_invariance returns a dict and handles forces
4d32610
@vict0rsch
add code_loc
638df5f
@vict0rsch
add entity in wandb init
471134d
@AlexDuvalinho
Frame averaging for FORCES
f19689a
@AlexDuvalinho
Rotate forcees in oftated graph, in eval, inside transform
4a92e7e
@AlexDuvalinho
fix force equivariance 2D
6f65557
@vict0rsch
refactor to frame_averaging.py
fadd4a5
@vict0rsch
add debug_batches to task run from command-line
d66ca7e
@vict0rsch vict0rsch marked this pull request as ready for review November 9, 2022 17:45
@vict0rsch vict0rsch merged commit 62390c4 into dev Nov 9, 2022
@vict0rsch vict0rsch deleted the forces-as-targets branch November 9, 2022 17:45
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3 participants

@vict0rsch @AlexDuvalinho