usptomit_forward/config.yaml

name: vaedifm_usptomit_uniform
version: synflow_dfm_bsz1024_ldec12_400epo
chem:
  reaction_data_dir: ./data/usptomit
  reaction_file_tag: data
  file_type: pickle
data:
  train_transforms:
  - type: random_permute
    attr_name: elements
model:
  name: vaedifm_uniform
  flow:
    kappa:
      type: linear
    sigma:
      type: sqrtsquare
  mol_encoder:
    nlayer: 6
    dim: 256
    ntoken: 192
    nhead: 8
    dropout: 0.1
  merge_encoder:
    nlayer: 6
    dim: 256
    nhead: 8
    dropout: 0.1
  vae_decoder:
    nlayer: 12
    dim: 256
    nhead: 8
    dropout: 0.1
    out_logits: 4
    pred_diff: false
  decoder_only: true
schedule_sampler:
  name: continuous-uniform
train:
  mode: forward
  loss_weights:
    bond: 1.0
    aroma: 1.0
    charge: 1.0
    element: 0.0
  max_iters: 4000000
  val_freq: 1000
  max_grad_norm: 5.0
  optimizer:
    type: adamw
    lr: 0.0001
    weight_decay: 0
    beta1: 0.9
    beta2: 0.999
  scheduler:
    type: cosine
    T_max: ${train.max_iters}
    eta_min: 1.0e-06
    warmup_steps: 2000
  seed: 42
  batch_size: 1024
  num_workers: 8
  devices: 4
  num_nodes: 1
  num_sanity_val_steps: 1
  log_dir: ./logs
  resume: null
  wandb_project: difm_usptomit
  sample_num: 1
  sample_steps: 100