Alex's branch to improve GGNs #3

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vict0rsch merged 21 commits into main from gnn-improvements

May 12, 2022

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vict0rsch commented Apr 27, 2022 •

edited by AlexDuvalinho

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Create new_X files where X is an existing model class
Add tag embeddings
- Same nb of dims (new_embedding_dim = embedding_dim - tag_embedding_dim)
- Extra dimensions

AlexDuvalinho added 3 commits

April 25, 2022 12:00


          small changes in .yml and plot notebook

3cc2cb8


          allow the use of the debugger for main.py + black

88cbcd4


          1st run for SchNet / DimeNet++ baselines

6c8e8ed

vict0rsch marked this pull request as draft

April 27, 2022 14:22

vict0rsch commented

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AlexDuvalinho added 2 commits

April 28, 2022 18:46


          Start changing embeddings of SchNet (1st version) + testing setting s…

4186f8c

…mall modifications


          Verified version of SchNet with new feature vector + results/outputs …

…modif

AlexDuvalinho assigned vict0rsch

AlexDuvalinho added 3 commits

May 3, 2022 19:05


          File to debug easily (replace main) -- gnn changes


          Eval on 4 splits directly after training and pass new_gnn as initial …

6fd978a

…argument


          Add tag_hidden_channels params properly (via config)

7c7066b

vict0rsch commented

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ocpmodels/common/read_test_results.py Show resolved Hide resolved

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ocpmodels/models/schnet_base.py Show resolved Hide resolved

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AlexDuvalinho and others added 13 commits

May 5, 2022 19:05


          add forcenet for is2re -- config params are those of s2ef 200k

0c3e88f


          Minor fixes -- comments from PR victor

30c8ffe


          Code refactoring for new GNNs of schnet, forcenet, dimenet++. Small l…

28d6d0d

…og changes


          add tag embedding to forcenet / dimenet++

cacdfd2


          adapt unit tests for original GNNs

e9e9066


          add sbatch.py to parametrize sbatch scripts easily

c1db000


          wandb logger fully integrated

c527a21


          Change results/logs/checkpoints dir to sratch folder + init unit test…

2a0a398

…s for new GNNs


          black

67e2860


          more comments

9c919a2


          update defaults paths

5a4ea59


          improve wandb ids

f862fa6


          blackify entire repo

6c267ff

vict0rsch marked this pull request as ready for review

May 12, 2022 14:00

vict0rsch requested a review from alexhernandezgarcia

May 12, 2022 14:27

vict0rsch merged commit 8f768fb into main

vict0rsch deleted the gnn-improvements branch

May 12, 2022 14:29

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