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Add Gaussian noise 3D transform and augmentation - #50

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tonyzamyatin wants to merge 23 commits into

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feature/ts-gaussian-noise

Commits on Sep 29, 2025

:bug: Fix typo in dimenet++ config key which caused a silent bug
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30a68eb
:sparkles: Refactor DimeNet implementation and add DimeReaction
tonyzamyatin
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03ceeb9

Commits on Sep 30, 2025

:sparkles: Add support for data augmentations
tonyzamyatin
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190d549

Commits on Oct 6, 2025

:hammer: Move partition specifc subsampling and transformation logic from dataset to data module; Add support for multiple test loaders
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941a550
:sparkles: Add property system in favor of dataset subclasses for computing dataset props at runtime
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4d5c2da
:bug: Improve error handling for saving predictions in multi-partition scenarios
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83ab240
:sparkles: Enhance SupervisedRoutine to support multiple test dataloaders and improve logging for training and validation steps
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e369684
:wrench: Update configs
tonyzamyatin
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2fed79b
:white_check_mark: Add config integration tests and restructure test folder
tonyzamyatin
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2a8dcfc
:heavy_plus_sign: Add pytest-order as developer dep
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28d7594
:green_heart: Refactor CI workflow to separate unit and integration tests
tonyzamyatin
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a746f1d
:sparkles: Add TS 3D Gaussian noise transform and augmentation
tonyzamyatin
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7ef3fc6
:wrench: Update pytest-order dependency to version 1.3.0
tonyzamyatin
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8023fe2

Commits on Oct 7, 2025

Commits on Oct 9, 2025

:bug: Fix defaults list syntax for props in graph experiment
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33568ad

Commits on Oct 17, 2025

Commits on Jan 13, 2026

Merge remote-tracking branch 'origin/main' into experiment/dimereaction
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c2305f9

Commits on May 12, 2026

Merge branch 'main' into feature/ts-gaussian-noise
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