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Node embedding projections for ForceRegressionTask #204

Merged
merged 12 commits into from
May 3, 2024
Merged

Node embedding projections for ForceRegressionTask #204

merged 12 commits into from
May 3, 2024

Commits on May 3, 2024

  1. refactor: making energy calculation use node embeddings 

    This explicitly passes node level embeddings to the output head
 and performs a sum reduction by default.
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    laserkelvin committed May 3, 2024
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  2. refactor: making force regression task embedding reduction sum

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    laserkelvin committed May 3, 2024
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  3. refactor: changing the energy and force call to use node embeddings d… 

    …irectly
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    laserkelvin committed May 3, 2024
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  4. docs: added comment to indicate possible redundancy

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    laserkelvin committed May 3, 2024
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  5. fix: correcting reduction expression

    @laserkelvin
    laserkelvin committed May 3, 2024
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  6. refactor: exposing node energies

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    laserkelvin committed May 3, 2024
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  7. refactor: packing node energies into output dict

    @laserkelvin
    laserkelvin committed May 3, 2024
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  8. fix: replace b label with n in node reduction

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    laserkelvin committed May 3, 2024
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  9. refactor: packing node energies to output dict

    @laserkelvin
    laserkelvin committed May 3, 2024
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  10. refactor: defining readout function for each case

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    laserkelvin committed May 3, 2024
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  11. test: expanded force regression test to faenet

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    laserkelvin committed May 3, 2024
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  12. fix: correcting fa force regression task test 

    Signed-off-by: Lee, Kin Long Kelvin <kin.long.kelvin.lee@intel.com>
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    laserkelvin committed May 3, 2024
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