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Pull requests: chemprop/chemprop

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Pull requests list

Fix tracking_metric overwrite issue bug Something isn't working mlpds Issue/PR by MLPDS member (priority)
#1105 opened Nov 18, 2024 by shihchengli Loading…
2 tasks
1
Fix batch size calculation for multicomponent
#1098 opened Nov 5, 2024 by KnathanM Loading…
Atoms Dataset + Prediction
#1089 opened Oct 28, 2024 by twinbrian • Draft
10
Initial Draft of --canonicalize-smiles
#1079 opened Oct 24, 2024 by JacksonBurns • Draft
1
1
Added dry_run Flag
#1048 opened Oct 8, 2024 by twinbrian Loading… v2.1.x
1
8
SSL Pretrain v2 featurization
#1018 opened Sep 12, 2024 by jiali1025 Loading…
4
Switch docstring reference to numbers
#982 opened Aug 8, 2024 by KnathanM Loading… v2.1.x
5
V2: Add Shapley Value notebook for interpretability
#938 opened Jun 25, 2024 by oscarwumit Loading… v2.1.x
1
20
add devcontainer enhancement a new feature request
#932 opened Jun 21, 2024 by kevingreenman Loading… v2.1.x
15
Atomic encodings
#861 opened May 9, 2024 by KnathanM Loading…
2 tasks
v2.1.x
1
3
add mypy to linting
#833 opened Apr 23, 2024 by c-w-feldmann Loading… v2.1.x
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