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MatFlow
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data:
  root_path: ${oc.env:PROJECT_ROOT}/data/mp_20
  prop: formation_energy_per_atom
  num_targets: 1
  properties:
  - formation_energy_per_atom
  conditions:
  - formation_energy_per_atom
  niggli: true
  primitive: false
  graph_method: crystalnn
  lattice_scale_method: scale_length
  preprocess_workers: 30
  readout: mean
  max_atoms: 20
  otf_graph: false
  eval_model_name: mp20
  tolerance: 0.1
  use_space_group: false
  use_pos_index: false
  train_max_epochs: 3000
  early_stopping_patience: 100000
  teacher_forcing_max_epoch: 500
  datamodule:
    _target_: diffcsp.pl_data.datamodule.CrystDataModule
    datasets:
      train:
        _target_: diffcsp.pl_data.dataset.CrystDataset
        name: Formation energy train
        path: ${data.root_path}/train.csv
        save_path: ${data.root_path}/train_ori.pt
        prop: ${data.prop}
        properties: ${data.properties}
        niggli: ${data.niggli}
        primitive: ${data.primitive}
        graph_method: ${data.graph_method}
        tolerance: ${data.tolerance}
        use_space_group: ${data.use_space_group}
        use_pos_index: ${data.use_pos_index}
        lattice_scale_method: ${data.lattice_scale_method}
        preprocess_workers: ${data.preprocess_workers}
      val:
      - _target_: diffcsp.pl_data.dataset.CrystDataset
        name: Formation energy val
        path: ${data.root_path}/val.csv
        save_path: ${data.root_path}/val_ori.pt
        prop: ${data.prop}
        properties: ${data.properties}
        niggli: ${data.niggli}
        primitive: ${data.primitive}
        graph_method: ${data.graph_method}
        tolerance: ${data.tolerance}
        use_space_group: ${data.use_space_group}
        use_pos_index: ${data.use_pos_index}
        lattice_scale_method: ${data.lattice_scale_method}
        preprocess_workers: ${data.preprocess_workers}
      test:
      - _target_: diffcsp.pl_data.dataset.CrystDataset
        name: Formation energy test
        path: ${data.root_path}/test.csv
        save_path: ${data.root_path}/test_ori.pt
        prop: ${data.prop}
        properties: ${data.properties}
        niggli: ${data.niggli}
        primitive: ${data.primitive}
        graph_method: ${data.graph_method}
        tolerance: ${data.tolerance}
        use_space_group: ${data.use_space_group}
        use_pos_index: ${data.use_pos_index}
        lattice_scale_method: ${data.lattice_scale_method}
        preprocess_workers: ${data.preprocess_workers}
    num_workers:
      train: 0
      val: 0
      test: 0
    batch_size:
      train: 256
      val: 128
      test: 128
logging:
  val_check_interval: 1
  progress_bar_refresh_rate: 10
  wandb:
    name: ${expname}
    project: crystalflow-gridtest
    entity: null
    log_model: true
    mode: online
    group: ${expname}
  wandb_watch:
    log: all
    log_freq: 500
  lr_monitor:
    logging_interval: step
    log_momentum: false
model:
  decoder:
    _target_: diffcsp.pl_modules.cspnet.CSPNet
    hidden_dim: 512
    latent_dim: 0
    lattice_dim: 6
    max_atoms: 100
    num_layers: 6
    act_fn: silu
    dis_emb: sin
    num_freqs: 256
    rec_emb: sin
    num_millers: 8
    edge_style: fc
    max_neighbors: ${model.max_neighbors}
    cutoff: ${model.radius}
    ln: true
    ip: false
    pred_type: true
    smooth: ${model.decoder.pred_type}
    na_emb: 0
  beta_scheduler:
    _target_: diffcsp.pl_modules.diff_utils.BetaScheduler
    timesteps: ${model.timesteps}
    scheduler_mode: cosine
  sigma_scheduler:
    _target_: diffcsp.pl_modules.diff_utils.SigmaScheduler
    timesteps: ${model.timesteps}
    sigma_begin: 0.005
    sigma_end: 0.5
  conditions:
    cond_keys: ${data.conditions}
    types:
      e_above_hull:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: e_above_hull
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      energy_per_atom:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: energy_per_atom
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      enthalpy_per_atom:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: enthalpy_per_atom
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      energy:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: energy
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      enthalpy:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: enthalpy
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      formation_energy_per_atom:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: formation_energy_per_atom
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      pressure:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: pressure
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -2
        stop: 2
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
      spgno:
        _target_: diffcsp.pl_modules.conditioning.ScalarEmbedding
        prop_name: spgno
        batch_norm: false
        no_expansion: false
        n_basis: 50
        start: -1
        stop: 1
        trainable_gaussians: false
        no_mlp: true
        hidden_dim: 128
        fc_num_layers: 5
        n_out: 128
  _target_: diffcsp.pl_modules.flow.CSPFlow
  time_dim: 256
  latent_dim: 0
  cost_type: 10
  cost_coord: 10
  cost_lattice: 1
  max_neighbors: 20
  radius: 7.0
  timesteps: 1000
  lattice_polar: true
  type_encoding: table
  lattice_polar_sigma: 0.1
optim:
  optimizer:
    _target_: torch.optim.Adam
    lr: 0.001
    betas:
    - 0.9
    - 0.999
    eps: 1.0e-08
    weight_decay: 0
  use_lr_scheduler: true
  lr_scheduler:
    _target_: torch.optim.lr_scheduler.ReduceLROnPlateau
    factor: 0.6
    patience: 30
    min_lr: 0.0001
train:
  deterministic: true
  random_seed: 42
  float32_matmul_precision: medium
  pl_trainer:
    fast_dev_run: false
    devices: 4
    accelerator: gpu
    precision: 32
    max_epochs: ${data.train_max_epochs}
    accumulate_grad_batches: 1
    num_sanity_val_steps: 2
    gradient_clip_val: 0.5
    gradient_clip_algorithm: value
    strategy: ddp_find_unused_parameters_true
  monitor_metric: val_loss
  monitor_metric_mode: min
  early_stopping:
    patience: ${data.early_stopping_patience}
    verbose: false
  model_checkpoints:
    save_top_k: 1
    verbose: false
    save_last: false
expname: abinit-BS1-LR1-WD1-RF1-K3-LW2-F1-X2-TE4-N1-H1-L1
core:
  version: 0.0.1
  tags:
  - ${now:%Y-%m-%d}