Issues

• Update latent dists with SG specific aunit periodicity

  InfluenceFunctional/MXtalTools#160 · Filter by author InfluenceFunctional opened on Jul 20, 2026
  

• Rewrite sym ops as padded tensors

  InfluenceFunctional/MXtalTools#159 · Filter by author InfluenceFunctional opened on Jun 24, 2026
  

• Replace manual_seed ops inside functions, dataloaders, with torch Generators

  InfluenceFunctional/MXtalTools#156 · Filter by author InfluenceFunctional opened on Apr 15, 2025

• Content-docs

  InfluenceFunctional/MXtalTools#141 · Filter by author InfluenceFunctional opened on Jan 17, 2025 · Publication v1.0 Ready
  

• Remove unused methods from modeller.py

  InfluenceFunctional/MXtalTools#138 · Filter by author InfluenceFunctional opened on Jan 17, 2025

• Unit tests for torch modules & models

  InfluenceFunctional/MXtalTools#137 · Filter by author InfluenceFunctional opened on Jan 17, 2025 · Publication v1.0 Ready

• Several autoencoder analysis functions could be sped up by storing the input/decoding radial graph rather than recomputing it over and over again.

  InfluenceFunctional/MXtalTools#133 · Filter by author InfluenceFunctional opened on Oct 20, 2024
  

• Correlate RMSD to reconstruction loss in autoencoder evaluation

  InfluenceFunctional/MXtalTools#131 · Filter by author InfluenceFunctional opened on Oct 3, 2024
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• Option for automated generation & loading of experiment-specific datasets, where memory permits.

  InfluenceFunctional/MXtalTools#129 · Filter by author InfluenceFunctional opened on Jun 10, 2024
  

• Prebatched dataset saving for particular tests

  InfluenceFunctional/MXtalTools#125 · Filter by author InfluenceFunctional opened on May 5, 2024
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• Test user workflows

  InfluenceFunctional/MXtalTools#118 · Filter by author InfluenceFunctional opened on Apr 22, 2024 · Publication v1.0 Ready
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• Train, test evaluation, and upload benchmark models

  InfluenceFunctional/MXtalTools#116 · Filter by author InfluenceFunctional opened on Apr 22, 2024 · Publication v1.0 Ready
  

• Equivariant hierarchical graph-of-graphs replacement for current crystal graph model.

  InfluenceFunctional/MXtalTools#76 · Filter by author InfluenceFunctional opened on Nov 6, 2023
  

• Implement and test multi-GPU training

  InfluenceFunctional/MXtalTools#74 · Filter by author InfluenceFunctional opened on Nov 3, 2023 · Performance Optimization
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• Implement a method to save properly formatted .cifs

  InfluenceFunctional/MXtalTools#69 · Filter by author InfluenceFunctional opened on Oct 26, 2023 · Feature-complete CSP module.
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• Add distance based cutoff for molecular duplicate screening

  InfluenceFunctional/MXtalTools#53 · Filter by author InfluenceFunctional opened on Oct 13, 2023
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• Finish asymmetric unit featurization

  InfluenceFunctional/MXtalTools#50 · Filter by author InfluenceFunctional opened on Oct 11, 2023 · Prep for new generator push
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• Clean up paths management

  InfluenceFunctional/MXtalTools#45 · Filter by author InfluenceFunctional opened on Oct 10, 2023 · Publication v1.0 Ready
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• Write tests for dataset filtering.

  InfluenceFunctional/MXtalTools#38 · Filter by author InfluenceFunctional opened on Oct 5, 2023 · Publication v1.0 Ready
  

• Write detailed documentation for dataset construction

  InfluenceFunctional/MXtalTools#34 · Filter by author InfluenceFunctional opened on Oct 4, 2023 · Publication v1.0 Ready
  

• Confirm correct behavior of nested command line overrides

  InfluenceFunctional/MXtalTools#32 · Filter by author InfluenceFunctional opened on Oct 4, 2023 · Publication v1.0 Ready
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• Automated test integration

  InfluenceFunctional/MXtalTools#30 · Filter by author InfluenceFunctional opened on Oct 3, 2023 · Publication v1.0 Ready
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