sunweiwei/ai4sci-protein-design-data

ai4sci protein-design: materialized development data

Backup of the output of protein-design/environment/data/materialize.sh from T0-RSI/ai4sci-tasks, so a run can download it instead of rebuilding it from RCSB (hours of serial downloads).

• Built 2026-10-06 from the RCSB bulk indexes downloaded that day (included here):
  • entries.idx, sha256 fd81eeb7e1da9cc1…;
  • clusters-by-entity-30.txt, sha256 704e16b2887db691…. The development split is fixed by the deposition cutoff (2024-01-01) in materialize.py, so a later snapshot gives the same split up to entries added or obsoleted since.
• Source data: RCSB PDB, CC0.

file	content
development-fit-NNN.tar	development/fit/: manifest, provenance, per-track jsonl, contexts, structures
development-tune-000.tar	development/tune/
sources-rcsb-cache-NNN.tar	sources/rcsb-cache/: the downloaded assemblies (reusable by materialize.py --assembly-cache)
entries.idx, clusters-by-entity-30.txt	the bulk indexes used
MANIFEST.json	sha256 of every shard and file counts

Restore into a task data root (TASK_DATA_DIR):

hf download sunweiwei/ai4sci-protein-design-data --repo-type dataset --local-dir dl
for t in dl/development-*.tar; do tar xf "$t" -C "$TASK_DATA_DIR"; done

The verifier-only evaluation view is in a separate private repository.