ResidueResidueContactPrediction_ESM2withTemplatePriors/src/cfg/config-v2.yaml at main · DanielDagnino/ResidueResidueContactPrediction_ESM2withTemplatePriors · GitHub

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data:
  processed_dir: "~/MyData/esm2-residue_contact/processed"
  mmseqs_tsv: "~/MyData/esm2-residue_contact/processed/mmseqs_results/result.tsv"
  train_split: train
  val_split: test

loader:
  num_workers: 8

model:
  esm_model: esm2_t30_150M_UR50D  # esm2_t30_150M_UR50D for 11Gb GPU. It would be  nice to try a esm2_t33_650M_UR50D for a better GPU
  freeze_esm: true
  use_esm_contact_head: true
  cnn_channels: 96                # 64/96 GPU allowed with esm2_t30_150M_UR50D and max_len=512
  cnn_depth: 8                    # 6/8 GPU allowed with esm2_t30_150M_UR50D and max_len=512
  dropout: 0.1
  top_k_templates: 5
  distance_bins: [6.0, 8.0, 10.0, 14.0]  # 5 bins total: [0-6), [6-8), [8-10), [10-14), [14+)
  sep_min: 6
  max_len: 512  # 11Gb GPU: 512. Impossible with 640 768 1024
  sep_min_eval: 6
  max_len_eval: 640

optim:
  lr: 0.0001
  weight_decay: 0.01
  betas: [0.9, 0.98]
  warmup_steps: 500
  max_steps: 200_000
  grad_accum: 1
  batch_size: 1

train:
  log_every: 50
  eval_every: 1000
  save_every: 2000
  out_dir: "~/MyTmp/esm2-residue_contact/outputs-v2"

loss:
  pos_weight: 3.

eval:
  split: test