Code

Fixing mace with edge feats#61

Code

Merged

rousseab merged 21 commits intomainmila-iqia/diffusion_for_multi_scale_molecular_dynamics:mainfrom fixing_mace_with_edge_featsmila-iqia/diffusion_for_multi_scale_molecular_dynamics:fixing_mace_with_edge_featsCopy head branch name to clipboardJun 26, 2024

+187-19

Commits

Commits on Jun 16, 2024

• mixing sigma with edge features and sigma to sigma+1

  sblackburn-mila

  committed
  264f5ea

• edge diffusion scalars do not match dimension with node diffusion scalar

  sblackburn-mila

  committed
  589b13d

• gpu & tensor type issues

  sblackburn-mila

  committed
  882399c

• sequential and not module list + adding bn for regularization

  sblackburn-mila

  committed
  6437f27

Commits on Jun 18, 2024

• mixing sigma with edge features and sigma to sigma+1

  sblackburn-mila

  committed
  0b3dd95

• edge diffusion scalars do not match dimension with node diffusion scalar

  sblackburn-mila

  committed
  fd6603e

• gpu & tensor type issues

  sblackburn-mila

  committed
  5397975

• sequential and not module list + adding bn for regularization

  sblackburn-mila

  committed
  7b0906a

• edge_features in difface

  sblackburn-mila

  committed
  e417c98

• fixing device type conflict

  sblackburn-mila

  committed
  d65a2fa

Commits on Jun 25, 2024

• option to add tanh in difface & adding sigma to edge features

  sblackburn-mila

  committed
  61bcf4e

• config files update

  sblackburn-mila

  committed
  5ae43d6

• fixing input_to_mace function

  sblackburn-mila

  committed
  7e09e30

• augmented edge attributes should be in a if

  sblackburn-mila

  committed
  7fd4137

• fixing broken test due to missing parameter

  sblackburn-mila

  committed
  5ab5925

• juggling tensor size because mace and e3nn do not play well together

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  committed
  2e265f6

• added docstring

  sblackburn-mila

  committed
  36012e4

• flake8 and isort checks

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  committed
  f7db962

• useless variable not removed

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  committed
  1983ea0

• unit tests for mace <-> e3nn reshapes

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  committed
  c04353c

Commits on Jun 26, 2024

• typo fixing from code review

  sblackburn-mila

  committed
  3712c57