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Switch from GraphRegressor to DirectForcefieldRegressor#74

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DeNeutoy merged 9 commits intomainfrom
direct_forcefield_refactor
Apr 6, 2025
Merged

Switch from GraphRegressor to DirectForcefieldRegressor#74
DeNeutoy merged 9 commits intomainfrom
direct_forcefield_refactor

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@benrhodes26
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@benrhodes26 benrhodes26 commented Apr 4, 2025

A few updates:

  • Remove GraphRegressor. We now use ConservativeForcefieldRegressor and DirectForcefieldRegressor.
  • Add stubs for the new models. We still need to add the actual weights paths.
  • Return a SystemConfig in addition to the model. We need this because some models use max_num_neighbors=20, whilst others use max_num_neighbors=120
  • Make sure we use the SystemConfig everywhere, avoiding hardcoding.
  • Make choice of base model in finetune.py configurable and update readme accordingly.
  • Update Readme, fixing the example code snippets
  • Update Readme to explain precision (float32-high vs float32-highest and choice of EdgeCreationMethod)

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Generally LGTM, one idea about avoiding passing around extra config state

@benrhodes26
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LGTM

@DeNeutoy DeNeutoy merged commit 3e95808 into main Apr 6, 2025
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@vsimkus vsimkus mentioned this pull request Feb 5, 2026
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2 participants