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Commits on Feb 27, 2024

• added benchmark results. Fixed bug in loader.

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Commits on Jan 5, 2024

• Reworked data loader and fixed bug in casting padded disjoint to batched attributes.

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Commits on Dec 20, 2023

• updated loader for padded disjoint and added tutorial for jax models.

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Commits on Dec 18, 2023

• tested and updated dataloader. Fixed minor bugs. Added more test training.

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Commits on Dec 15, 2023

• added new loader and small minor bugs in hyperparameter. Added training results.

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Commits on Nov 29, 2023

• change from keras_core to keras 3.0

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Commits on Nov 13, 2023

• update for keras 3.0

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Commits on Oct 21, 2023

• refactoring for keras 3.0

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Commits on Jul 12, 2023

• Updated docs.

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Commits on Jun 27, 2023

• update `kgcnn.io.file` with docs and updated __getitem__ but mmap support is not working.

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Commits on May 22, 2023

• Update results for coGN on formation energy.

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Commits on May 17, 2023

• work on kgcnn.io.file

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Commits on May 15, 2023

• work on kgcnn.io.file

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Commits on May 12, 2023

• work on kgcnn.io.file updated graph.base and crystal.base to match indices. Added schedule to training. Added coGN to hyper_mp_e_form.py

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Commits on May 11, 2023

• work on io.file

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• continue with io.file and added initial workflow_molecule_regression.ipynb

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  e23762c

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Commits on May 10, 2023

• added kgcnn.io.file and fixed minor typos.

  PatReis

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  9f2c0a8

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• added kgcnn.io.file and fixed minor typos.

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Commits on Mar 20, 2023

• Update initializer and schedule.

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Commits on Aug 25, 2022

• Typing for python=3.8

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Commits on Aug 24, 2022

• Add example graph loader

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• Add example graph loader

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• Add example graph loader

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  7bbdb03

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• Add example graph loader

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Commits on Jun 26, 2022

• Added GINE and changed model parameters naming of GIN.

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Commits on Jan 11, 2022

• refactoring for version 2.0

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Commits on Sep 4, 2021

• improve molgraph interface

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Commits on Sep 1, 2021

• fix error len function with pop

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  e294412

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• fix error len function with pop

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  bdb763d

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• fix error len function after pop

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  5e2f87d

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• fix error in description

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Commits on Aug 29, 2021

• improve range definition and angles

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Commits on Aug 28, 2021

• add docs

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  f7a5d49

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• refactor geometric utility and add docs

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  ae0226c

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• refactor geometric utility and add docs

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