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Add RFdiffusion-to-LigandMPNN workflow and direct app-backed nodes#27

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y1zhou merged 23 commits into
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workflow/rfd-proteinmpnn-relax
Jun 5, 2026
Merged

Add RFdiffusion-to-LigandMPNN workflow and direct app-backed nodes#27
y1zhou merged 23 commits into
mainfrom
workflow/rfd-proteinmpnn-relax

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@y1zhou y1zhou commented Jun 5, 2026

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Summary

  • Adds workflow-compatible RFdiffusion and LigandMPNN app functions, including shared CLI-argument builders and workflow-safe output contracts.
  • Adds rfd_ligandmpnn workflow to fan out RFdiffusion trajectories/designs and run LigandMPNN design nodes in parallel for each generated scaffold.
  • Updates workflow runtime/core nodes so remote workflow nodes submit real app function calls directly, process remote results through node hooks, and avoid the old extra per-node runner layer.
  • Adds inline zstd byte support for small workflow archives and materializes inline outputs once under each attempt directory with ledger JSON rewritten to durable VolumePath storage.
  • Adds workflow --dry-run DAG printing, compact DAG labels, workflow CLI coverage, and updated app/workflow agent docs and skills.

Details

  • RFdiffusion outputs remain volume-backed and LigandMPNN outputs are returned as small inline zstd tarballs for workflow materialization.
  • LigandMPNN redesign residues are inferred from RFdiffusion .trb/PDB outputs so fixed contig residues are not passed as designable positions.
  • Workflow app composition now uses included app handles and app dependency metadata instead of deployed-app lookup strings.
  • The workflow ledger no longer stores base64 inline byte payloads in SQLite; it stores the materialized app-result JSON after inline bytes are converted to workflow-volume paths.

y1zhou added 23 commits June 4, 2026 13:23
…prevent duplicates

Previous code would save inline bytes into two files, and save base64 bytes in the ledger sqlite3 table.
@y1zhou y1zhou changed the title Add workflow for running RFdiffusion and LigandMPNN on input PDB Add RFdiffusion-to-LigandMPNN workflow and direct app-backed nodes Jun 5, 2026
@y1zhou y1zhou marked this pull request as ready for review June 5, 2026 11:16
@y1zhou y1zhou merged commit 0622bf6 into main Jun 5, 2026
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@y1zhou y1zhou deleted the workflow/rfd-proteinmpnn-relax branch June 5, 2026 11:17
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