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Commits on Mar 25, 2024

• Fixed molecule data loader to be able to take , , and a composition object with transforms.

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Commits on Mar 19, 2024

• Fixed import error of torch dataset based on torch_geometric version. Added robustness to transforms being None in

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Commits on Feb 13, 2024

• Updated README and website

  CoopLo

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Commits on Jan 2, 2024

• Updated installation and backend for new package compatibility

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Commits on Jan 3, 2023

• Merge pull request #61 from BaratiLab/dependabot/bundler/docs/nokogiri-1.13.10

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Commits on Dec 8, 2022

• Bump nokogiri from 1.13.9 to 1.13.10 in /docs

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Commits on Nov 29, 2022

• Merge pull request #60 from BaratiLab/doc_update

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  CoopLo

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• Added post for publication release, and updated citation for repo README and docs README

  CoopLo

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Commits on Nov 21, 2022

• Merge pull request #58 from BaratiLab/dependabot/bundler/docs/commonmarker-0.23.6

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• Merge pull request #57 from BaratiLab/dependabot/bundler/docs/tzinfo-1.2.10

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• Bump tzinfo from 1.2.9 to 1.2.10 in /docs

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• Bump commonmarker from 0.23.4 to 0.23.6 in /docs

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• Merge pull request #54 from BaratiLab/dependabot/bundler/docs/nokogiri-1.13.9

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Commits on Nov 10, 2022

• Updated README

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Commits on Oct 21, 2022

• Bump nokogiri from 1.13.6 to 1.13.9 in /docs

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Commits on May 16, 2022

• Rebuilt gemfile

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• Fixing versions for security on github pages

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• Manually updated nokogiri for security purposes

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• Merge branch 'main' of https://github.com/BaratiLab/AugLiChem

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• Updated documentation and added post

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• Merge pull request #51 from BaratiLab/dev_cooper

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• Merge branch 'main' into dev_cooper

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• Updated crystal example notebooks to remove SchNet references, added in GCN. Incremented package number

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• Default task is regression

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• Added GCN model

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Commits on Apr 14, 2022

• Correct version

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• Merge pull request #50 from BaratiLab/fix_bad_cifs

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• Updated package version

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• Updated testing for more casees

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• Added data source for removing bad cifs, allows full use of custom data sets

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Commits on Apr 11, 2022

• Merge pull request #49 from BaratiLab/dev_cooper

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• Updated post

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• Updated test script. Commented out testing custom data sets. Works locally

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• Updated crystal usage documentation to include custom data sets

  CoopLo

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• Removed GVRH, is_metal, added custom data set option

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