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New features -- distance-matrix model, structural metrics, and post-processing steps - #61

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degiacom merged 3 commits into
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feature/dm-benchmarking
Sep 15, 2026
Merged

degiacom merged 3 commits into
devfrom
feature/dm-benchmarking

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@ryankzhu

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  • New features
    • distance_matrix_ae
    • distance_matrix_ae_trainer
    • MolearnAnalysis
      • get_geometry()
      • get_refinement()
  • Updated example training scripts and analysis notebook.

…structure quality evaluation metrics of clash score, chain break, packable, bond/angle outliers, non-planar peptide; replace modeller post-processing with faspr+openmm minimisation
@ryankzhu ryankzhu self-assigned this Sep 15, 2026
@degiacom
degiacom merged commit 82068dd into dev Sep 15, 2026
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@degiacom
degiacom deleted the feature/dm-benchmarking branch September 15, 2026 20:35
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2 participants