inference.yaml

defaults:
  - _self_

batch_size: 4
num_seqs_per_pdb: 1
verbose: true
num_workers: 8  # number of workers for data loading

# Sequence design options
omit_aas: null  # exclude certain aatypes globally, e.g. ["C", "G"]. "X" is always excluded.
ensemble_ignore_res_idx_mismatch: false  # if True, ignore mismatches in residue index between the primary structure and the decoy structures

# Create Gaussian ensembles on the fly. Set noise_std to 0 to disable.
gaussian_conformers_cfg:
  n_conformers: 0
  noise_std: 0.0

# Potts sampling options
potts_sampling_cfg:
  regularization: "LCP"
  potts_sweeps: 500
  potts_proposal: "dlmc"
  potts_temperature: 0.01
  rejection_step: false
  potts_only_cond: false  # Restrict sequence conditioning to within the potts model

# Sidechain packing options
scn_packing_cfg:
  # Sidechain diffusion parameters.
  num_steps: 50
  step_scale: 1.5