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Gnn improvements #35

Merged
merged 297 commits into from
Feb 10, 2023
Merged

Gnn improvements #35

merged 297 commits into from
Feb 10, 2023

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vict0rsch
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vict0rsch and others added 30 commits January 10, 2023 01:14
@vict0rsch
update flags
dc3ddca
@vict0rsch
orion v0.1
4356249
@vict0rsch
missing args to end_of_training() calls
93d5f13
@vict0rsch
validate on test for qm9
182e081
@AlexDuvalinho
add edge embed option to sfarinet
5124008
@AlexDuvalinho
test edge embed and mp type for is2re
aaf07e6
@AlexDuvalinho
add local env (x2), sfarinet and base_with_att GNN extensions
b83b142
@AlexDuvalinho
Merge branch 'gnn-improvements' of https://github.com/RolnickLab/ocp …
c1eb4e1 
…into gnn-improvements
@vict0rsch
tags a tuple
538c9f7
@vict0rsch
fix observe signature
d2f3e3f
@vict0rsch
Merge branch 'gnn-improvements' of github.com:RolnickLab/ocp into gnn…
cf897c0 
…-improvements
@AlexDuvalinho
two attention mechanisms
02e2d56
@vict0rsch
Merge branch 'gnn-improvements' of github.com:RolnickLab/ocp into gnn…
56945db 
…-improvements
@vict0rsch
orion trial result is a list
449fe5a
@vict0rsch
resume wandb if resume from Orion
85ea173
@vict0rsch
scheduler selection more robust
fc493fc
@vict0rsch
improve display
9733493
@vict0rsch
it's ok not to find checkpoints
70c7efd
@vict0rsch
handle keyboard interrupt
2974e7d
@vict0rsch
working orion implementation
97018bb
@AlexDuvalinho
update config and fanet modif
a0d5aa7
@AlexDuvalinho
fix sfarinet
35d1f9a
@vict0rsch
store orion_unique_exp_name
c0deb8f
@vict0rsch
auto_note after orion sampling
3d868ec
@vict0rsch
fix forces_grad_target propagation
4941592
@vict0rsch
trailing breakpoinut
84b7b7a
@vict0rsch
fix continue_orion_exp
788bf52
@AlexDuvalinho
validate GNN MP type extensions
0fb4f50
@AlexDuvalinho
Merge branch 'gnn-improvements' of https://github.com/RolnickLab/ocp …
69c39f9 
…into gnn-improvements
@AlexDuvalinho
multiple frame averaging -- without dealing with inference
9cfc910
vict0rsch and others added 28 commits January 24, 2023 16:21
@vict0rsch
no FA for dpp
37101f6
@vict0rsch
schnet dpp qm9
78d19f3
@vict0rsch
pop checkpoint
0276b3a
@vict0rsch
drac version
3bf7f88
@vict0rsch
indent
6372e53
@vict0rsch
typo
b852a10
@vict0rsch
update wandb tag
de5fe57
@vict0rsch
tyupo in dataset
84ef5a6
@vict0rsch
delete wandb resume id
8d7509e
@vict0rsch
nex exps
4c4b9ec
@vict0rsch
add spherenet FROM DIG (PIUP INSTALL)
671e00a
@vict0rsch
setup distributed in build config
37333a8
@vict0rsch
handle bool no arg in create_dict_from_args
b1f5126
@vict0rsch
clean up continued congif from previous timestamp, comit, distributed…
760c220 
… port etc.
@vict0rsch
also resolve Paths in new_dirs when building conf
7ce80b0
@vict0rsch
handle list of dicts in merge_dicts
7850103
@vict0rsch
fix cuda erro in segment_coo, use unique
039e2dc
@vict0rsch
Add PAINN model
a0dd92f
@vict0rsch
Add COMENET model
7b1d7a6
@vict0rsch
Add SPHERENET model
16c0f9e
@vict0rsch
update dimenet (not ++)
f8882ec
@vict0rsch
define model_configoutside of model init to prevent kwarg duplication
fc5e6f2
@vict0rsch
enable eval_all_splits from a ckpt file path
deae376
@vict0rsch
end_of_training from ckpt
d5d15b1
@vict0rsch
print symmetry results if not silent
e930138
@vict0rsch
rename former eval script
7765e6e
@vict0rsch
new eval script with continue_from_dir and end_of_training
d5afd6b
@vict0rsch
Merge pull request #37 from RolnickLab/spherenet-dig
1ed5f6d 
Spherenet dig
@vict0rsch vict0rsch merged commit e71bf72 into dev Feb 10, 2023
@vict0rsch vict0rsch deleted the gnn-improvements branch February 10, 2023 20:43
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3 participants
@vict0rsch @AlexDuvalinho @alexhernandezgarcia