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EquiformerV2 + DeNS model and trainer #880

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EquiformerV2 + DeNS model and trainer #880

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367f46e
add density metrics
lbluque Aug 20, 2024
340538f
update trainer & loss
lbluque Aug 22, 2024
33bab2f
interleave atoms in loss
lbluque Aug 22, 2024
13db14c
merge upstream
lbluque Aug 22, 2024
807be85
fix call to keys
lbluque Aug 22, 2024
c426afb
add rmse to evaluation metrics
kyonofx Sep 17, 2024
6b8624b
fix linting.
kyonofx Sep 17, 2024
409e0ba
Merge branch 'main' into per-atom-loss
lbluque Oct 16, 2024
eaf8bf5
per_atom_loss fix
wood-b Oct 17, 2024
007515d
fix test
lbluque Oct 18, 2024
d98fbf7
Equiformer DeNS model and trainer
kyonofx Oct 18, 2024
9d809a3
fix linting.
kyonofx Oct 18, 2024
b84adc7
lint
lbluque Oct 18, 2024
5c3a7b3
Merge branch 'per-atom-loss' into eqv2_dens
lbluque Oct 18, 2024
db30c98
lint again
lbluque Oct 18, 2024
ed43416
add type hints
lbluque Oct 30, 2024
e09c42c
empty cuda cache and remove db closing
lbluque Oct 30, 2024
02bb2a1
type hints
lbluque Oct 30, 2024
fcad5e1
add missing args to docstring
lbluque Oct 30, 2024
ebde98c
add return type hints
lbluque Oct 30, 2024
6ac0683
Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into eqv…
lbluque Oct 31, 2024
fcbeb0a
rename dens heads
lbluque Nov 8, 2024
6714ab7
Merge branch 'main' into eqv2_dens
lbluque Nov 8, 2024
accc0c9
move use_densoising to heads
lbluque Nov 8, 2024
404a1eb
abstract denoising targets
lbluque Nov 8, 2024
669543a
update omat24 dens config
lbluque Nov 8, 2024
63d4eb0
fix imports
lbluque Nov 8, 2024
62659ff
fix trainer
lbluque Nov 9, 2024
bfbf41a
Merge branch 'main' into eqv2_dens
lbluque Nov 13, 2024
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9 changes: 4 additions & 5 deletions configs/omat24/mptrj/eqV2_31M_dens_mptrj.yml
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Expand Up @@ -148,17 +148,16 @@ model:

use_force_encoding: True
use_noise_schedule_sigma_encoding: False
use_denoising_energy: True
use_denoising_stress: False


heads:
energy:
module: fairchem.core.models.equiformer_v2.equiformer_v2_dens.DeNSEnergyHead
module: fairchem.core.models.equiformer_v2.equiformer_v2_dens.DeNSScalarHead
use_denoising: True
forces:
module: fairchem.core.models.equiformer_v2.equiformer_v2_dens.DeNSForceHead
module: fairchem.core.models.equiformer_v2.equiformer_v2_dens.DeNSVectorHead
stress:
module: fairchem.core.models.equiformer_v2.equiformer_v2_dens.DeNSRank2Head
output_name: stress
use_source_target_embedding: True
decompose: True
use_denoising: False
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