Structural Evolution

30-60 minutesPaperCodeNeed >5GB

Mutate protein complexes with structure-informed language model

Readiness

Readiness: Need >5GB
Smoke: passed
Artifacts: passed
Production: deferred_esm_if1_weights_cuda_env
Storage: 5-20
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Handle in 5-20GB round: download/mirror ESM-IF1 weights, build shared PyTorch/ESM container, run recommend.py on examples/7mmo_abc_fvar.pdb through Slurm and API.

SOP triage cloned upstream structural-evolution revision b79576a524729cb9ef5fac4795bfa2dfee462f50 at /media/nik/seagate_nik/bio_server/tools/structural-evolution/source; source is 19M. README requires ESM-IF1 weights from Zenodo record 12631662 under ~/.cache/torch/hub/checkpoints plus conda environment with Python 3.9, PyTorch 1.11 CUDA 11.3, PyG, ESM, AbLang, and scientific stack. No production benchmark run yet because model weights/env are outside current lightweight round.