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Support arbitrary model outputs #556

Closed
wants to merge 82 commits into from
Closed

Support arbitrary model outputs #556

wants to merge 82 commits into from

Commits on Jul 18, 2023

  1. initial single trainer commit

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  2. more general evaluator

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  3. backwards tasks

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  4. debug config

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  5. predict support, evaluator cleanup

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  6. cleanup, remove hpo

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  7. loss bugfix, cleanup hpo

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  8. backwards compatability for old configs

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  9. backwards breaking fix

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  10. eval fix

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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  11. remove old imports

    @janiceblue @mshuaibii
    janiceblue authored and mshuaibii committed Jul 18, 2023
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  12. default for get task metrics

    @janiceblue @mshuaibii
    janiceblue authored and mshuaibii committed Jul 18, 2023
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  13. rebase cleanup

    @mshuaibii
    mshuaibii committed Jul 18, 2023
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Commits on Jul 19, 2023

  1. config refactor support

    @mshuaibii
    mshuaibii committed Jul 19, 2023
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  2. Merge branch 'main' into ocp_trainer

    @mshuaibii
    mshuaibii committed Jul 19, 2023
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  3. black

    @mshuaibii
    mshuaibii committed Jul 19, 2023
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Commits on Jul 20, 2023

  1. reorganize free_atoms

    @mshuaibii
    mshuaibii committed Jul 20, 2023
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  2. output config fix

    @mshuaibii
    mshuaibii committed Jul 20, 2023
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  3. config naming

    @mshuaibii
    mshuaibii committed Jul 20, 2023
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Commits on Jul 21, 2023

  1. support loss mean over all dimensions

    @janiceblue
    janiceblue committed Jul 21, 2023
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  2. config backwards support

    @mshuaibii
    mshuaibii committed Jul 21, 2023
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Commits on Jul 25, 2023

  1. equiformer can now run

    @janiceblue
    janiceblue committed Jul 25, 2023
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Commits on Jul 26, 2023

  1. add example equiformer config

    @janiceblue
    janiceblue committed Jul 26, 2023
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Commits on Jul 27, 2023

  1. handle arbitrary torch loss fns

    @mshuaibii
    mshuaibii committed Jul 27, 2023
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Commits on Aug 1, 2023

  1. correct primary metric def

    @mshuaibii
    mshuaibii committed Aug 1, 2023
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  2. update s2ef portion of OCP tutorial

    @mshuaibii
    mshuaibii committed Aug 1, 2023
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Commits on Aug 7, 2023

  1. arbirary base model support

    @mshuaibii
    mshuaibii committed Aug 7, 2023
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Commits on Aug 8, 2023

  1. cleanup base model

    @mshuaibii
    mshuaibii committed Aug 8, 2023
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  2. support arbitrary aggregation + shape fix

    @mshuaibii
    mshuaibii committed Aug 8, 2023
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Commits on Aug 9, 2023

  1. escn support

    @mshuaibii
    mshuaibii committed Aug 9, 2023
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  2. add type annotations

    @mshuaibii
    mshuaibii committed Aug 9, 2023
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  3. cleanup

    @mshuaibii
    mshuaibii committed Aug 9, 2023
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  4. Type annotations

    @r-barnes
    r-barnes committed Aug 9, 2023
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  5. Abstract out _get_timestamp

    @r-barnes
    r-barnes committed Aug 9, 2023
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Commits on Aug 10, 2023

  1. update model unit tests

    @mshuaibii
    mshuaibii committed Aug 10, 2023
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  2. Merge branch 'ocp_trainer' into ocp2.0_models

    @mshuaibii
    mshuaibii committed Aug 10, 2023
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Commits on Aug 11, 2023

  1. reconstruct parent property in fwd pass

    @mshuaibii
    mshuaibii committed Aug 11, 2023
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Commits on Aug 14, 2023

  1. transform list, reconstruct parent

    @mshuaibii
    mshuaibii committed Aug 14, 2023
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Commits on Aug 15, 2023

  1. escn s2 activation support

    @mshuaibii
    mshuaibii committed Aug 15, 2023
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Commits on Aug 17, 2023

  1. model support+deprecation

    @mshuaibii
    mshuaibii committed Aug 17, 2023
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  2. schnet support, base update

    @mshuaibii
    mshuaibii committed Aug 17, 2023
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  3. update arg docs

    @mshuaibii
    mshuaibii committed Aug 17, 2023
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Commits on Aug 30, 2023

  1. fix layer bug

    @mshuaibii
    mshuaibii committed Aug 30, 2023
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  2. embedding fix

    @mshuaibii
    mshuaibii committed Aug 30, 2023
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Commits on Jan 26, 2024

  1. Merge branch 'main' into ocp2.0_models

    @mshuaibii
    mshuaibii committed Jan 26, 2024
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  2. rm old import

    @mshuaibii
    mshuaibii committed Jan 26, 2024
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  3. merge fix

    @mshuaibii
    mshuaibii committed Jan 26, 2024
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Commits on Jan 31, 2024

  1. change goc node embedding

    @mshuaibii
    mshuaibii committed Jan 31, 2024
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Commits on Feb 16, 2024

  1. remove debug

    @mshuaibii
    mshuaibii committed Feb 16, 2024
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Commits on Feb 28, 2024

  1. Merge branch 'main' into ocp2.0_models

    @mshuaibii
    mshuaibii committed Feb 28, 2024
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Commits on Feb 29, 2024

  1. schnet fix

    @mshuaibii
    mshuaibii committed Feb 29, 2024
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  2. resolve failing tests

    @mshuaibii
    mshuaibii committed Feb 29, 2024
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  3. working version of equiformer default head for irreps

    @janiceblue
    janiceblue committed Feb 29, 2024
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  4. Merge branch 'ocp2.0_models' of github.com:Open-Catalyst-Project/ocp … 

    …into ocp2.0_models
    @janiceblue
    janiceblue committed Feb 29, 2024
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Commits on Mar 1, 2024

  1. black

    @mshuaibii
    mshuaibii committed Mar 1, 2024
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Commits on Mar 23, 2024

  1. allow custom heads for energy/forces

    @mshuaibii
    mshuaibii committed Mar 23, 2024
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Commits on Mar 29, 2024

  1. rename custom head to default head for less ambiguity

    @janiceblue
    janiceblue committed Mar 29, 2024
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Commits on Apr 1, 2024

  1. Merge branch 'main' into ocp2.0_models

    @janiceblue
    janiceblue committed Apr 1, 2024
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Commits on Apr 2, 2024

  1. let default_head be marked only in the parent target

    @janiceblue
    janiceblue committed Apr 2, 2024
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Commits on Apr 3, 2024

  1. return only invariant node embedding for eq

    @janiceblue
    janiceblue committed Apr 3, 2024
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Commits on Apr 5, 2024

  1. no dict as default in bases

    @lbluque
    lbluque committed Apr 5, 2024
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  2. backward compatible typing

    @lbluque
    lbluque committed Apr 5, 2024
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  3. remove empty try/except

    @lbluque
    lbluque committed Apr 5, 2024
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Commits on Apr 12, 2024

  1. updated eqv2 unit tests for arbitrary outputs

    @gvahe
    gvahe committed Apr 12, 2024
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  2. leaving shape test and removing value checking

    @gvahe
    gvahe committed Apr 12, 2024
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Commits on Apr 18, 2024

  1. use super to initialize schnet and remove torch_initialized flag from… 

    … base
    @lbluque
    lbluque committed Apr 18, 2024
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Commits on Apr 25, 2024

  1. changed eq2 sample config to match baseline run with s2ef-all

    @janiceblue
    janiceblue committed Apr 25, 2024
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  2. Merge branch 'ocp2.0_models' of github.com:Open-Catalyst-Project/ocp … 

    …into ocp2.0_models
    @janiceblue
    janiceblue committed Apr 25, 2024
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Commits on May 24, 2024

  1. merge main (monorepo and other BE updates)

    @janiceblue
    janiceblue committed May 24, 2024
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Commits on May 25, 2024

  1. fix import and lint

    @janiceblue
    janiceblue committed May 25, 2024
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Commits on May 29, 2024

  1. move gemnet layers out to base model and remove redundant copies; min… 

    …or lint changes
    @janiceblue
    janiceblue committed May 29, 2024
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Commits on May 30, 2024

  1. fix schnet init

    @janiceblue
    janiceblue committed May 30, 2024
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  2. better fix for schnet init

    @janiceblue
    janiceblue committed May 30, 2024
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Commits on May 31, 2024

  1. gemnet inits changed due to different ordering. relaxing flaky test

    @janiceblue
    janiceblue committed May 31, 2024
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  2. Merge branch 'main' into ocp2.0_models

    @janiceblue
    janiceblue committed May 31, 2024
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Commits on Jun 11, 2024

  1. Merge branch 'main' into ocp2.0_models

    @misko
    misko committed Jun 11, 2024
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Commits on Jun 17, 2024

  1. remove duplicate ocpcalculator in init.py

    @janiceblue
    janiceblue committed Jun 17, 2024
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Commits on Jul 16, 2024

  1. adding new notebook for using fairchem models with NEBs without CatTS… 

    …unami enumeration (#764)

* adding new notebook for using fairchem models with NEBs

* adding md tutorials

* blocking code cells that arent needed or take too long
    @brookwander
    brookwander committed Jul 16, 2024
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Commits on Jul 17, 2024

  1. try to merge

    @misko
    misko committed Jul 17, 2024
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Commits on Jul 19, 2024

  1. try to get full edge embeding from gp

    @misko
    misko committed Jul 19, 2024
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  2. Revert "adding new notebook for using fairchem models with NEBs witho… 

    …ut CatTSunami enumeration (#764)"

This reverts commit 5743a59.
    @misko
    misko committed Jul 19, 2024
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  3. Merge branch 'main' into ocp2.0_models

    @misko
    misko committed Jul 19, 2024
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