1.8.0#437

Merged

mauvais2 merged 218 commits intomasterfrom

Apr 28, 2026

Commits on Jan 21, 2025

Commits on Jan 23, 2025

set default for PowerTransformer method
stewarthe6
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Commits on Mar 20, 2025

Commits on Mar 26, 2025

rdkit_scaled by heavy atom count is working
stewarthe6
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Commits on Mar 31, 2025

Added json needed for the delaney_panel test.
stewarthe6
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default_true and default_false were being overwritten. Now calls set_default function for all sklearn parameters
stewarthe6
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Merge branch 'feature_sklearn_transformer' into feat_scaled_rdkit_mordred
stewarthe6
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Commits on Apr 2, 2025

Refactor so we wrap sklearn Pipelines instead of transformers to make it more generalizeable. Fixed tests. Fixed bug where the imputer_strategy parameter was not used
stewarthe6
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Commits on Apr 3, 2025

Commits on Apr 17, 2025

Updated input sanity check for SklearnPipeLineWrapper. Removed 'add_indicator' flag because that changed the number of features and crashed.
stewarthe6
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Commits on Apr 21, 2025

Updated transformer test to expect NotImpelmentedError when untransforming using SklearnPipelineWrapper
stewarthe6
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Commits on May 13, 2025

Merge branch '1.7.0' into feature_sklearn_transformer
stewarthe6
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Commits on May 14, 2025

Merge branch 'feature_sklearn_transformer' into feat_scaled_rdkit_mordred
stewarthe6
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Commits on May 20, 2025

Commits on May 29, 2025

Merge branch 'master' of github.com:ATOMScience-org/AMPL into 1.8.0
mauvais2
committed

Commits on Jun 5, 2025

Merge branch 'master' of github.com:ATOMScience-org/AMPL into 1.8.0
mauvais2
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Commits on Jun 9, 2025

Merge branch '1.8.0' of github.com:ATOMScience-org/AMPL into 1.8.0
mauvais2
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Commits on Jun 19, 2025

Commits on Jul 21, 2025

Commits on Jul 22, 2025

Cleaning up spaces and print statements. Added test for compute_all_moe_descriptors
stewarthe6
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Commits on Jul 23, 2025

Remove TODO
ATOMconsortium
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Commits on Jul 30, 2025

Merge pull request #408 from ATOMScience-org/feat_moe_svl
stewarthe6
authored

Commits on Aug 4, 2025

Commits on Aug 5, 2025

Commits on Dec 16, 2025

Replaced xgb model option gpu_id with 'device' to work with more recent versions of xgboost package.
mcloughlin2
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Commits on Jan 29, 2026

Commits on Feb 17, 2026

Commits on Feb 19, 2026

Commits on Feb 20, 2026

Updated coverage-merge. The old version was expecting the wrong file structure. This should correct it.
stewarthe6
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Commits on Feb 21, 2026

Added venv creation script based on Jeff Mast's GMD install script.
mcloughlin2
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Commits on Feb 23, 2026

Fixed an incorrectly indented block in pytest.yml
stewarthe6
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Commits on Mar 4, 2026

Commits on Mar 6, 2026

updated deepchem related packages
mauvais2
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Commits on Mar 11, 2026

Commits on Mar 12, 2026

Commits on Mar 16, 2026

Commits on Mar 17, 2026

took setuptools and wheel out. do the install in the ci pipeline instead since it's related to venv in vm
mauvais2
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Commits on Mar 18, 2026

Commits on Mar 19, 2026

added duration flags to see which tests are slowest
mauvais2
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Commits on Mar 23, 2026

Updated plot_pred_vs_actual_from_file. Sometimes when both single task and multitask models are trained using the same dataset, the scaled_descriptors copy of the featurized file will only contain …
stewarthe6
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Commits on Mar 25, 2026

Commits on Mar 30, 2026

Merge remote-tracking branch 'origin/0.8.0' into py310-sub
mauvais2
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Commits on Mar 31, 2026

Commits on Apr 14, 2026

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Commits on Apr 24, 2026

updated publish.yml to manaul only
mauvais2
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Commits on Apr 28, 2026

updated readme shield version. chnage the logo to raw
mauvais2
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