Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Introducing structured model outputs #316

Merged
merged 35 commits into from
Nov 12, 2024
Merged

Introducing structured model outputs #316

merged 35 commits into from
Nov 12, 2024

Commits on Oct 17, 2024

  1. refactor: making output head construction quasi-optional

    @laserkelvin
    laserkelvin committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    6dc2090 View commit details
    Browse the repository at this point in the history

  2. fix: using moduledict instead of regular dict to pass assertion

    @laserkelvin
    laserkelvin committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    b1b1749 View commit details
    Browse the repository at this point in the history

  3. refactor: making forward pass predictions if not embeddings

    @laserkelvin
    laserkelvin committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    25d4321 View commit details
    Browse the repository at this point in the history

  4. refactor: stashing embeddings if included in encoder outputs

    @laserkelvin
    laserkelvin committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    8cfc5e5 View commit details
    Browse the repository at this point in the history

  5. refactor: adding check to validate encoder outputs

    @laserkelvin
    laserkelvin committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    1873f56 View commit details
    Browse the repository at this point in the history

  6. refactor: return encoder predictions directly for force regression

    @laserkelvin
    laserkelvin committed Oct 17, 2024
    Configuration menu
    Copy the full SHA
    f2dbeb1 View commit details
    Browse the repository at this point in the history

Commits on Nov 8, 2024

  1. Merge branch 'main' into byo-outputs

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    8abd7a9 View commit details
    Browse the repository at this point in the history

  2. refactor: added private variable for abstract tasks to signal byo out… 

    …put head
    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    9724f89 View commit details
    Browse the repository at this point in the history

  3. refactor: updating forward signature with non-embedding output

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    64c9aa5 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'structured-model-output-type' into byo-outputs

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    78446c3 View commit details
    Browse the repository at this point in the history

  5. refactor: introducing model output data structure

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    09e10fe View commit details
    Browse the repository at this point in the history

  6. Merge branch 'structured-model-output-type' into byo-outputs

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    fc28949 View commit details
    Browse the repository at this point in the history

  7. refactor: updated output signatures to include ModelOutput

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    9e70a70 View commit details
    Browse the repository at this point in the history

  8. refactor: allowing high level forward call to skip output heads

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    87e0c43 View commit details
    Browse the repository at this point in the history

  9. refactor: mapping model outputs to process embeddings

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    87c7d92 View commit details
    Browse the repository at this point in the history

  10. refactor: removing kwarg for using encoder_predictions in favor of de… 

    …finition

While having the argument means we have choice, it does make it more difficult to control the logic
    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    c075a55 View commit details
    Browse the repository at this point in the history

  11. refactor: changing forward signature to emit ModelOutput or dict

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    d9ba520 View commit details
    Browse the repository at this point in the history

  12. refactor: using getattr instead of dict lookup to support dict or Mod… 

    …elOutputs
    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    a8db278 View commit details
    Browse the repository at this point in the history

  13. refactor: adding dict case in addition to getattr

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    74a14e2 View commit details
    Browse the repository at this point in the history

  14. refactor: making MACE wrapper emit model output structure

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    d5d88b2 View commit details
    Browse the repository at this point in the history

  15. refactor: flipping default state for forces in MACE to be disabled

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    69565a9 View commit details
    Browse the repository at this point in the history

  16. Merge branch 'structured-model-output-type' into byo-outputs

    @laserkelvin
    laserkelvin committed Nov 8, 2024
    Configuration menu
    Copy the full SHA
    8d1a882 View commit details
    Browse the repository at this point in the history

Commits on Nov 9, 2024

  1. test: updating MACE wrapper test to work for model outputs

    @laserkelvin
    laserkelvin committed Nov 9, 2024
    Configuration menu
    Copy the full SHA
    51d1f52 View commit details
    Browse the repository at this point in the history

  2. refactor: updating force regression to allow ModelOutput

    @laserkelvin
    laserkelvin committed Nov 9, 2024
    Configuration menu
    Copy the full SHA
    d155f1c View commit details
    Browse the repository at this point in the history

  3. fix: added missing macewrapper to pyg model namespace 

    Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
    @laserkelvin
    laserkelvin committed Nov 9, 2024
    Configuration menu
    Copy the full SHA
    408844b View commit details
    Browse the repository at this point in the history

  4. fix: mapping unit shifts into MACE kwargs

    @laserkelvin
    laserkelvin committed Nov 9, 2024
    Configuration menu
    Copy the full SHA
    2829cdd View commit details
    Browse the repository at this point in the history

  5. test: adding unit test for BYO outputs represented by MACE

    @laserkelvin
    laserkelvin committed Nov 9, 2024
    Configuration menu
    Copy the full SHA
    af0d9f1 View commit details
    Browse the repository at this point in the history

Commits on Nov 12, 2024

  1. docs: added documentation about using modeloutput data structure 

    Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    60513a9 View commit details
    Browse the repository at this point in the history

  2. refactor: adding model output key check in ForceRegressionTask

    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    3a091c2 View commit details
    Browse the repository at this point in the history

  3. refactor: skipping output kwargs if encoder doesn't use output heads

    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    52dfeff View commit details
    Browse the repository at this point in the history

  4. docs: updated design intention with model outputs

    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    f2bbf30 View commit details
    Browse the repository at this point in the history

  5. Merge branch 'main' into byo-outputs

    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    2c0b6b8 View commit details
    Browse the repository at this point in the history

  6. fix: correcting missing FAENet import in pyg namespace 

    Signed-off-by: Lee, Kin Long Kelvin <[email protected]>
    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    abaf72f View commit details
    Browse the repository at this point in the history

  7. fix: correcting model to encoder in expected attribute name

    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    2e4a5ba View commit details
    Browse the repository at this point in the history

  8. Merge branch 'main' into byo-outputs

    @laserkelvin
    laserkelvin committed Nov 12, 2024
    Configuration menu
    Copy the full SHA
    a1e98ba View commit details
    Browse the repository at this point in the history