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Pull requests: chemprop/chemprop

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Pull requests list

Fix Failing CI for torch==2.4.0 on Windows ray[tune] Tests
#971 opened Jul 25, 2024 by JacksonBurns Loading…
Add dropout and ensemble predictors for uncertainty
#970 opened Jul 24, 2024 by joelnkn • Draft
10
warn users when not using tensorboard logger
#967 opened Jul 19, 2024 by JacksonBurns Loading…
10
add conformal quantile regression
#963 opened Jul 16, 2024 by shihchengli Loading…
2 tasks
15
add platt calibrator
#961 opened Jul 15, 2024 by KnathanM Loading…
39
Add cli test for training and predicting for mve and evidential regression models
#959 opened Jul 9, 2024 by hwpang Loading…
1 of 2 tasks
4
add transform tests
#955 opened Jul 5, 2024 by KnathanM Loading…
9
Change the default verbose level to INFO
#953 opened Jul 2, 2024 by shihchengli Loading…
2 tasks
4
Update batch norm freezing to freeze running stats
#952 opened Jul 2, 2024 by joelnkn Loading…
2 tasks
10
V2: Add Shapley Value notebook for interpretability
#938 opened Jun 25, 2024 by oscarwumit Loading…
19
V2: Uncertainty implementation
#937 opened Jun 25, 2024 by shihchengli • Draft
2 tasks
v2.1.0
Improve predict CLI for saving multitask prediction
#935 opened Jun 25, 2024 by hwpang Loading…
2 tasks
1
17
add devcontainer enhancement a new feature request
#932 opened Jun 21, 2024 by kevingreenman Loading… v2.0.x
15
Add new example notebook for active learning
#910 opened Jun 7, 2024 by joelnkn • Draft v2.1.0
1
@joelnkn
2
Add new example notebook for transfer learning
#904 opened Jun 5, 2024 by joelnkn Loading… v2.1.0
1
@joelnkn
5
Log statistical summary of training dataset
#882 opened May 23, 2024 by donerancl Loading…
1 of 2 tasks
v2.0.x
48
Fixed typos in CLI reference and standardized formatting
#880 opened May 23, 2024 by donerancl Loading… v2.0.x
21
add rdkit_2d featurizer
#877 opened May 22, 2024 by KnathanM Loading…
1 task
v2.0.x
22
[WIP]: Adding Apple Silicon back to CI
#863 opened May 13, 2024 by JacksonBurns • Draft v2.0.x
1
Atomic encodings
#861 opened May 9, 2024 by KnathanM Loading…
2 tasks
v2.0.x
3
add mypy to linting
#833 opened Apr 23, 2024 by c-w-feldmann Loading… v2.0.x
V2: Add more example notebooks mlpds Issue/PR by MLPDS member (priority)
#772 opened Apr 9, 2024 by kevingreenman • Draft v2.0.x
1
5
[v2]: Acceptance Testing for Numpy v2.0
#733 opened Mar 18, 2024 by JacksonBurns • Draft v2.1.0
1
3
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