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Add detailed algorithm citations from RFdiffusion3 SI#3

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TimS-ml merged 1 commit intoproductionfrom
claude/add-algorithm-citations-RCP2f
Dec 25, 2025
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Add detailed algorithm citations from RFdiffusion3 SI#3
TimS-ml merged 1 commit intoproductionfrom
claude/add-algorithm-citations-RCP2f

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@TimS-ml TimS-ml commented Dec 25, 2025

Add line-by-line citations mapping code to algorithms in ./docs/rf3_si.pdf:

  • Algorithm 1 (inference_sampler.py): Main inference diffusion loop

    • Lines 1-12 annotated for the denoising diffusion process
    • Includes gamma modulation, noise injection, and coordinate updates
  • Algorithm 2 (inference_sampler.py): Symmetric inference diffusion loop

    • Lines 1-13 annotated for homo-oligomer design
    • Key difference: symmetry operations applied during diffusion
  • Algorithm 3 (encoders.py): Token initializer

    • Lines 1-12 annotated for token-level feature generation
    • Includes 1D embedding, pair features, and Pairformer processing
  • Algorithm 4 (encoders.py): Atom initializer

    • Lines 1-8 annotated for atom-level feature generation
    • Includes motif/reference embeddings and MLP processing
  • Algorithm 5 (RFD3_diffusion_module.py): Diffusion forward pass with recycling

    • Lines 1-18 annotated for the main diffusion module
    • Includes encoder, transformer, decoder, and recycling loop

All annotations follow the format "Algorithm X - line Y" to match the user's requested style for easy cross-referencing with the paper.

Add line-by-line citations mapping code to algorithms in ./docs/rf3_si.pdf:

- Algorithm 1 (inference_sampler.py): Main inference diffusion loop
  - Lines 1-12 annotated for the denoising diffusion process
  - Includes gamma modulation, noise injection, and coordinate updates

- Algorithm 2 (inference_sampler.py): Symmetric inference diffusion loop
  - Lines 1-13 annotated for homo-oligomer design
  - Key difference: symmetry operations applied during diffusion

- Algorithm 3 (encoders.py): Token initializer
  - Lines 1-12 annotated for token-level feature generation
  - Includes 1D embedding, pair features, and Pairformer processing

- Algorithm 4 (encoders.py): Atom initializer
  - Lines 1-8 annotated for atom-level feature generation
  - Includes motif/reference embeddings and MLP processing

- Algorithm 5 (RFD3_diffusion_module.py): Diffusion forward pass with recycling
  - Lines 1-18 annotated for the main diffusion module
  - Includes encoder, transformer, decoder, and recycling loop

All annotations follow the format "Algorithm X - line Y" to match
the user's requested style for easy cross-referencing with the paper.
@TimS-ml TimS-ml merged commit eb86fff into production Dec 25, 2025
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@TimS-ml TimS-ml deleted the claude/add-algorithm-citations-RCP2f branch December 25, 2025 15:44
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