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Commits on Mar 21, 2026

• chore: clean up before opening PR

  amorehead

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Commits on Mar 20, 2026

• update: regenerate results and plots with ligand scoring bug fix

  amorehead

  committed
  2856cb7

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Commits on Mar 13, 2026

• feat: add interaction analysis script and configuration for method-dataset preprocessing with SLURM

  amorehead

  committed
  f94ae04

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• update: refactor code structure for improved readability and maintainability

  amorehead

  committed
  30d79d9

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Commits on Aug 7, 2025

• Standardize name of Boltz to Boltz-1

  amorehead

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Commits on Aug 4, 2025

• Add remaining code support for Boltz-2

  amorehead

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Commits on Feb 9, 2025

• Format all files

  amorehead

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  44939e4

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Commits on Dec 14, 2024

• Fix script name

  amorehead

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  031b245

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Commits on Dec 12, 2024

• Update CSVs and conformation analysis script

  amorehead

  committed
  4351e99

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• Add script for analyzing baseline methods' protein conformational changes

  amorehead

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  c731a8d

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Commits on Dec 10, 2024

• Finish integrating AlphaFold 3

  amorehead

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  b0f9121

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Commits on Dec 8, 2024

• Prepare to rerun compute resource benchmarking

  amorehead

  committed
  777b5ee

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Commits on Dec 7, 2024

• Finish integrating FD

  amorehead

  committed
  97eaae9

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Commits on Dec 6, 2024

• Fix NeuralPLexer chunk size

  amorehead

  committed
  0b8e7aa

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Commits on Nov 30, 2024

• Make CASP15 scoring more robust

  amorehead

  committed
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Commits on Nov 29, 2024

• Subset list of CASP15 targets with which to score Chai-1, due to its size limitations

  amorehead

  committed
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Commits on Nov 27, 2024

• Standardize max_method_predictions

  amorehead

  committed
  d8083c8

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• Try to score all CASP15 targets for all methods

  amorehead

  committed
  ff4c5c2

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Commits on Nov 26, 2024

• Revert "Manually reactivate PoseBench env"

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  amorehead

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  2275e51

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• Manually reactivate PoseBench env

  amorehead

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  f0a0e10

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Commits on Nov 21, 2024

• Make minor fixes

  amorehead

  committed
  53b431c

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Commits on Nov 20, 2024

• Switch to PyMOL-based binding site-superimposed complex alignment routine

  amorehead

  committed
  5eef6cb

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Commits on Sep 26, 2024

• Fix complex alignment for Chai-1

  amorehead

  committed
  f598865

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Commits on Sep 25, 2024

• Update script for SLURM

  amorehead

  committed
  da0b08b

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• Add missing repeat indices for Chai-1

  amorehead

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Commits on Sep 24, 2024

• Store model weights elsewhere

  amorehead

  committed
  c6414d4

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• Add bulk support for Chai-1

  amorehead

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  e169af7

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Commits on Aug 30, 2024

• Fix arg

  amorehead

  committed
  b62bd82

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Commits on Aug 29, 2024

• Add DiffDock w/o STC baseline

  amorehead

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Commits on Aug 19, 2024

• Update script

  amorehead

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Commits on Aug 18, 2024

• Update shell script with linter

  amorehead

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Commits on Aug 17, 2024

• Add helper script to find most commonly selected ensembling methods

  amorehead

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  24276ef

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• Add missing arg for ensemble CASP15 benchmarking

  amorehead

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Commits on Aug 16, 2024

• Correct method_top_n_to_select for solo method CASP15 scoring

  amorehead

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  3420644

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• Update scripts for TULIP AF3 inference

  amorehead

  committed
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