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Merged
vict0rsch merged 160 commits into from
Sep 29, 2022
Merged

New gnn #19

vict0rsch merged 160 commits into from
Sep 29, 2022

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@AlexDuvalinho
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@AlexDuvalinho AlexDuvalinho commented Aug 3, 2022 •
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  • design new GNN sfarinet
  • design improvements to sfarinet, called fanet
  • frame averaging
  • verify rotation invariance
  • simplify frame averaging (positive ortho R, 2D, select one) -> approx a unique 3D representation of molecules
  • verify reflection invariance
  • fix supernode extension
  • fix weighted average
  • time properly inference
  • wandb sweeps and multi-gpus

Alexandre duval and others added 30 commits June 14, 2022 15:52
def 1st graph rewiring: delete tag-0 nodes
e5ecf5f
@AlexDuvalinho
fix minor typos
4744298
@vict0rsch
bring back data example script
41d30b9
@vict0rsch
missing empty line
35a633b
@vict0rsch
add docstring
1ad1c21
@vict0rsch
add dummy logger for dev
72aafaa
@vict0rsch
use remove_tag0_nodes
a1e3566
@vict0rsch
add remove-tag-0 config
c4a1aaa
@vict0rsch
add self.graph_rewiring attribute
4187112
@AlexDuvalinho
tag0 for d++
e6e8518
@AlexDuvalinho
Merge branch 'supernode' of https://github.com/RolnickLab/ocp into su…
9b55dfc 
…pernode
@AlexDuvalinho
extend tag0 to d++ forcenet. add use_pbc to forcenet. change configs
b062143
@AlexDuvalinho
Time whole process + eval all splits
4bba435
@vict0rsch
add local dev data source
ff873a2
@AlexDuvalinho
improve val time, add train time
df3443d
@vict0rsch
fix batch size
66f833a
@vict0rsch
WIP: single super node
f9080d7
@vict0rsch
Merge branch 'supernode' of github.com:RolnickLab/ocp into supernode
a46f4e8
@AlexDuvalinho
batch time
e96426d
@AlexDuvalinho
replace radius_graph() wrt use_pbc
dde47c1
@vict0rsch
wip single super node almost there!
adf2157
@vict0rsch
finish SN1 -> working v0 | time: 0.008/batch
d72d019
@vict0rsch
improve times and comments
1c46164
@vict0rsch
update all attributes!
4488d92
@vict0rsch
missing distance sqrt
406cc30
@vict0rsch
vectorized
ad0933d
@AlexDuvalinho
fix bug total time logger
7d22c09
@AlexDuvalinho
Merge branch 'supernode' of https://github.com/RolnickLab/ocp into su…
ebe767d 
…pernode
@AlexDuvalinho
Co-authored-by: Victor Schmidt <vict0rsch@users.noreply.github.com>
c71eeba
@AlexDuvalinho
wip: phys embed as moduledict
8e74d94
vict0rsch and others added 25 commits September 21, 2022 17:37
@vict0rsch
handle phys_hidden_channels
93fa888
@vict0rsch
add return adjust_cutoff_distances(data, cutoff) after rewiring
7552bc9
@vict0rsch
deal with neighbors in adjust_cutoff_distances
c0828ff
@vict0rsch
include lua debug
f576b5e
@vict0rsch
typo in SN
837203a
@vict0rsch
breakpoint for nan loss
095d9d7
@vict0rsch
add self rewiring timings
ce7b4ef
@vict0rsch
update make_trainer with new args
a76c26b
@vict0rsch
fix custom self.rewiring_time
434d18e
@vict0rsch
working eval time measurement
e563985
@vict0rsch
full config time
b707a8e
@vict0rsch
add verboe kwarg
3bb8186
@vict0rsch
pick-up timing
dab6ff7
@AlexDuvalinho
add learned phys for forcenet
57f13d7
@AlexDuvalinho
Merge branch 'new-gnn' of https://github.com/RolnickLab/ocp into new-gnn
c94f7ab
@vict0rsch
improve logging
255003f
@vict0rsch
Merge branch 'new-gnn' of github.com:RolnickLab/ocp into new-gnn
d5d7278
@vict0rsch
docstrings
731f728
@vict0rsch
update timings
163fe65
@AlexDuvalinho
re-formulate supernode rewriring and fix some aspects
ff15d2a
@AlexDuvalinho
attempt to fix missing MAE inn results
6e6f5fe
@vict0rsch
measure from a list of ids
f2bc0a8
@vict0rsch
add disable_tqdm kwarg to eval_all_val_splits
ffd210d
@vict0rsch
add evaluation script
c85597b
@vict0rsch
better eval display
fc94da7
@vict0rsch
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vict0rsch commented Sep 29, 2022

@AlexDuvalinho should we merge this, then create a dev branch and make future incremental PRs to that branch and then to main?

@AlexDuvalinho
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AlexDuvalinho commented Sep 29, 2022

Yes agreed, let's merge this version to main.py (it makes sense since it is our workshop version) and start again from a dev branch.

@AlexDuvalinho AlexDuvalinho marked this pull request as ready for review September 29, 2022 15:45
@vict0rsch vict0rsch merged commit d70a4c9 into main Sep 29, 2022
@vict0rsch vict0rsch deleted the new-gnn branch September 29, 2022 15:53
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4 participants

@AlexDuvalinho @vict0rsch @alexhernandezgarcia