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EquiformerV2 + DeNS model and trainer #880

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EquiformerV2 + DeNS model and trainer #880

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Commits on Aug 20, 2024

  1. add density metrics

    @lbluque
    lbluque committed Aug 20, 2024
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Commits on Aug 22, 2024

  1. update trainer & loss

    @lbluque
    lbluque committed Aug 22, 2024
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  2. interleave atoms in loss

    @lbluque
    lbluque committed Aug 22, 2024
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  3. merge upstream

    @lbluque
    lbluque committed Aug 22, 2024
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  4. fix call to keys

    @lbluque
    lbluque committed Aug 22, 2024
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Commits on Sep 17, 2024

  1. add rmse to evaluation metrics

    @kyonofx
    kyonofx committed Sep 17, 2024
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  2. fix linting.

    @kyonofx
    kyonofx committed Sep 17, 2024
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Commits on Oct 16, 2024

  1. Merge branch 'main' into per-atom-loss

    @lbluque
    lbluque authored Oct 16, 2024
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Commits on Oct 17, 2024

  1. per_atom_loss fix

    @wood-b
    wood-b committed Oct 17, 2024
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Commits on Oct 18, 2024

  1. fix test

    @lbluque
    lbluque committed Oct 18, 2024
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  2. Equiformer DeNS model and trainer

    @kyonofx
    kyonofx committed Oct 18, 2024
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  3. fix linting.

    @kyonofx
    kyonofx committed Oct 18, 2024
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  4. lint

    @lbluque
    lbluque committed Oct 18, 2024
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  5. Merge branch 'per-atom-loss' into eqv2_dens

    @lbluque
    lbluque committed Oct 18, 2024
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  6. lint again

    @lbluque
    lbluque committed Oct 18, 2024
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Commits on Oct 30, 2024

  1. add type hints

    @lbluque
    lbluque committed Oct 30, 2024
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  2. empty cuda cache and remove db closing

    @lbluque
    lbluque committed Oct 30, 2024
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  3. type hints

    @lbluque
    lbluque committed Oct 30, 2024
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  4. add missing args to docstring

    @lbluque
    lbluque committed Oct 30, 2024
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  5. add return type hints

    @lbluque
    lbluque committed Oct 30, 2024
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Commits on Oct 31, 2024

  1. Merge branch 'main' of https://github.com/FAIR-Chem/fairchem into eqv… 

    …2_dens

# Conflicts:
#	src/fairchem/core/common/utils.py
#	src/fairchem/core/modules/evaluator.py
#	src/fairchem/core/modules/loss.py
#	src/fairchem/core/trainers/ocp_trainer.py
    @lbluque
    lbluque committed Oct 31, 2024
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Commits on Nov 8, 2024

  1. rename dens heads

    @lbluque
    lbluque committed Nov 8, 2024
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  2. Merge branch 'main' into eqv2_dens

    @lbluque
    lbluque committed Nov 8, 2024
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  3. move use_densoising to heads

    @lbluque
    lbluque committed Nov 8, 2024
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  4. abstract denoising targets

    @lbluque
    lbluque committed Nov 8, 2024
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  5. update omat24 dens config

    @lbluque
    lbluque committed Nov 8, 2024
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  6. fix imports

    @lbluque
    lbluque committed Nov 8, 2024
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Commits on Nov 9, 2024

  1. fix trainer

    @lbluque
    lbluque committed Nov 9, 2024
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Commits on Nov 13, 2024

  1. Merge branch 'main' into eqv2_dens

    @lbluque
    lbluque authored Nov 13, 2024
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