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jwohlwend / boltz Public

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Add weighted RMSD validation and shared CIF writer#610

Open

AlvandVahedi wants to merge 5 commits into

jwohlwend:mainjwohlwend/boltz:mainfrom

AlvandVahedi:ignore-local-dataAlvandVahedi/boltz-immuno-stack:ignore-local-dataCopy head branch name to clipboard

Conversation Commits5 (5)Checks Files changed

Open

Add weighted RMSD validation and shared CIF writer#610
AlvandVahedi wants to merge 5 commits into
jwohlwend:mainfrom
AlvandVahedi:ignore-local-data

Commits

Commits on Nov 5, 2025

Refactor validation to add weighted RMSD metrics and shared CIF writer
AlvandVahedi
committed
Refactor validation to add weighted RMSD metrics and shared CIF writer
AlvandVahedi
committed

Commits on Nov 6, 2025

Log peptide-mask RMSD during validation using aligned true coordinates and no CIF saving at validation step
AlvandVahedi
committed
Revert to b015baa baseline for validation writer
AlvandVahedi
committed

Commits on Nov 8, 2025

Refactor validation loop: fix RMSD computation, replace record loading with precomputed MHC/peptide masks, add residue debug print, and make CIF output optional
AlvandVahedi
committed

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