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Qhnet #21

Merged
merged 61 commits into from May 13, 2024
Merged

Qhnet #21

merged 61 commits into from May 13, 2024

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BerAnton
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  • added qhnet for hamiltonian predictions.
  • reworked dataset interfaces: made separate interfaces for PyG, Lightning
  • Hamiltonian dataset interface.
  • readme for run config.

BerAnton and others added 30 commits March 5, 2024 15:43
fix for delta db gen
40e35ac
Merge branch 'painn_pyg' into delta_learning
8b68a0b
huge datasets rework
b1db069
make dataset processing more verbose
28c8b83
make dataset download more verbose
9c917bb
fixes
5f4de37
fix imports
348b6fe
qhnet initial commit
9fca72d
move schedulers, introduce new hyperparam for qhnet etc.
a8885e2
move scheduler
910ddab
qhnet update
0bdc4c7
change scheduler+ change scheduler for qhnet
0c572f7
modified setup.py: precise versions for crucial dependencies
304508f
add dependencies for PyG
0e4f8ec
remove old links, updated names
26ef096
datasets links updated
47fb67f
fix setup
46f1a42
fix setup
d294eb8
Merge branch 'qhnet' into misc
527c3f0
fix graphormer3d cfg
58d8965
make model download more verbose
900a5e7
rename equiformer model name
a870b7d
remove temp workaround for dataset w/o forces
66894d9
updated models checkpoints links
571de42
qhnet fixes
57256b6
qhnet fix
c757a9d
qhnet layers fix
3ca2077
make hamiltonian dataset reading from disk
b6f5b45
@BerAnton
Merge pull request #19 from AIRI-Institute/misc
89be191 
Misc
fix dimenet links
0c7a344
BerAnton added 20 commits March 22, 2024 16:31
qhnet fix predict step
2b43b4a
edit get method to remove warnings
109daa7
fixed hamiltonian dataset cfg, ema models, qhnet inference hamiltonia…
5b3b819 
…n sizes
fix checkpoint save for qhnet
18a5d5b
fix gemnet/equiformer/escn/qhnet ema during test and predict
12fcdf7
modified setup: up to py3.8, attempt to infer py version during setup
a367136
updated manifest to include equiformer and escn jd files
10e97c2
rework ase task due to ipykernel bug
382f017
minor changes to painn
700d5e6
fixed bug when no postprocessors are present
2d32361
fixed bug for hamiltonian dataset for DDP
aba850c
fixed PyG PaiNN implementation
3caa55f
remove import
dedc4e5
rework graphormer preds functions
928cc86
updated docstrings, change HamiltonianDatabase interface
3c80540
revert some changes
ffb3283
fixed test hamiltonian datasets download
4c3f6e9
change graphormer scheduler instantiation
922842d
updated qhnet ckpts links
14cbd60
fix hamiltonian batch
97b4cae
@BerAnton
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BerAnton commented May 3, 2024

Bugs fixed:

  • hamiltonian datalaoder batching
  • hamiltonian dataset downloading
  • fixed EMA save during training of GemNet, DimeNet
  • QHNet predict step and layers fixed
    Updates:
  • updated setup
  • added torch-cluster, torhc-scatter, etc. to dependencies.
  • rework PyG PaiNN implementation
  • docstring update

@KuzmaKhrabrov KuzmaKhrabrov merged commit 21d05f4 into main May 13, 2024
@BerAnton BerAnton deleted the qhnet branch May 14, 2024 13:33
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@KuzmaKhrabrov KuzmaKhrabrov KuzmaKhrabrov approved these changes

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@BerAnton @KuzmaKhrabrov