config_seml.yaml

seml:
  executable: 'train_seml.py'
  output_dir: '~/logs'
  conda_environment: 'tensorflow'
  project_root_dir: '.'

slurm:
  experiments_per_job: 1
  sbatch_options:
    gres: gpu:1
    mem:  16G
    cpus-per-task: 2
    time: 30-00:00
    partition: gpu_all

fixed:
  model_name: "dimenet"

  emb_size: 128
  num_blocks: 6

  num_bilinear: 8
  num_spherical: 7
  num_radial: 6
  output_init: 'zeros'

  cutoff: 5.0
  envelope_exponent: 5

  num_before_skip: 1
  num_after_skip: 2
  num_dense_output: 3

  num_train: 110000
  num_valid: 10000
  data_seed: 42
  dataset: "./data/qm9_eV.npz"
  logdir: "/nfs/staff-ssd/klicpera/dimenet/logs"

  num_steps: 3000000
  ema_decay: 0.999

  learning_rate: 0.001
  warmup_steps: 3000
  decay_rate: 0.01
  decay_steps: 4000000

  batch_size: 32
  evaluation_interval: 10000
  save_interval: 10000
  restart: None
  comment: "final"

grid:
  targets:
    type: choice
    options:
      - ['mu']
      - ['alpha']
      - ['homo']
      - ['lumo']
      # - ['gap']
      - ['r2']
      - ['zpve']
      - ['U0']
      - ['U']
      - ['H']
      - ['G']
      - ['Cv']