train_n2_ablation.yaml

seml:
  executable: train.py
  name: N2_ablation
  output_dir: ~/slurm-output
  project_root_dir: .
  conda_environment: pesnet

slurm:
  experiments_per_job: 1
  sbatch_options:
    gres: gpu:1
    mem: 16G
    cpus-per-task: 16
    time: 14-00:00
    partition: gpu_large
    exclude: gpu[15,17,20]
    
fixed:
  training.max_steps: 60000
  pesnet.ferminet_params.determinants: 32
  training.checkpoint_every: 1000

  system:
    name: diatomic
    training:
      collection_type: dynamic
      n_configs: 16
      config:
        symbol1: N
        symbol2: N
        R:
          lower: 1.4
          upper: 6.5
          std: 0.05

    validation:
      collection_type: static
      n_configs: 16
      total_samples: 1000000
      config:
        symbol1: N
        symbol2: N
        R:
          - 1.60151
          - 1.70828
          - 1.81505
          - 1.92181
          - 2.02858
          - 2.13535
          - 2.24212
          - 2.34889
          - 2.45565
          - 2.56242
          - 2.66919
          - 2.77595
          - 2.88272
          - 2.98949
          - 3.09626
          - 3.20302
          - 3.30979
          - 3.41656
          - 3.52333
          - 3.63009
          - 3.73686
          - 3.84363
          - 3.95040
          - 4.05716
          - 4.16393
          - 4.27070
          - 4.37747
          - 4.48423
          - 4.59100
          - 4.69777
          - 4.80454
          - 4.91130
          - 5.01807
          - 5.12484
          - 5.23161
          - 5.33837
          - 5.87221
          - 6.40605

  naming:
    - init_method
    - pesnet.ferminet_params.activation
    - pesnet.ferminet_params.jastrow_config.n_layers

pesnet:
  fixed:
    init_method: pesnet
    pesnet:
      gnn_params.activation: tanh
      ferminet_params.activation: tanh
      ferminet_params.input_config.mlp_activation: tanh
      ferminet_params.jastrow_config: null

silu:
  fixed:
    init_method: pesnet
    pesnet:
      gnn_params.activation: tanh
      ferminet_params.activation: silu
      ferminet_params.input_config.mlp_activation: silu
      ferminet_params.jastrow_config: null

init:
  fixed:
    init_method: default
    pesnet:
      gnn_params.activation: tanh
      ferminet_params.activation: silu
      ferminet_params.input_config.mlp_activation: silu
      ferminet_params.jastrow_config: null

jastrow:
  fixed:
    init_method: default
    pesnet:
      gnn_params.activation: tanh
      ferminet_params.activation: silu
      ferminet_params.input_config.mlp_activation: silu
      ferminet_params.jastrow_config:
        n_layers: 3
        activation: silu