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Per-adsorbate filtering of data sets #48

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Merged
merged 13 commits into from
Nov 13, 2023
Merged

Per-adsorbate filtering of data sets #48

merged 13 commits into from
Nov 13, 2023

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vict0rsch
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@vict0rsch vict0rsch commented Oct 31, 2023 •
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Create new option to filter data sets (train and vals) per adsorbate by modifying adsorbates as a list or a string:

# is2re.yaml
[...]
adsorbates: '*O,*OH2'
# is2re.yaml
[...]
adsorbates: '*O'
# is2re.yaml
[...]
adsorbates: ['*O', '*OH2']
# is2re.yaml
[...]
adsorbates:
  - '*O'
  - '*OH2'

AlexDuvalinho
AlexDuvalinho approved these changes Nov 9, 2023
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Looks good now

@vict0rsch
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I resolved conflicts in gnn_dev.py by keeping only the incoming changes (i.e. this branch)

@vict0rsch vict0rsch merged commit 2126dca into main Nov 13, 2023
vict0rsch added a commit that referenced this pull request Nov 29, 2023
@vict0rsch
import changes from #48
b4ba938
AlexDuvalinho added a commit that referenced this pull request Jan 6, 2024
@AlexDuvalinho
Merge pull request #53 from RolnickLab/disconnected-per-ads-datasets
7420ab5 
Disconnected per adsorbate dataset: import changes from #48
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@AlexDuvalinho AlexDuvalinho AlexDuvalinho approved these changes

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@vict0rsch @AlexDuvalinho