dataset: 2AA-1-big
model_config:
  model_type: custom_attention_transformer_nvp
  transformer_cvae_config: null
  transformer_nvp_config: null
  custom_transformer_nvp_config:
    atom_embedding_dim: 64
    latent_mlp_hidden_dims:
    - 256
    num_coupling_layers: 12
    num_transformer_layers: 6
    encoder_layer_config:
      d_model: 128
      dim_feedforward: 2048
      dropout: 0.0
      num_heads: 6
      attention_type: kernel
      lengthscales:
      - 0.1
      - 0.2
      - 0.5
      - 0.7
      - 1.0
      - 1.2
      max_radius: null
      normalise_kernel_values: true
      cheb_order: null
      force_asymptotic_zero: null
    position_layer_index_mod_2: 0
    conditional_flow_density:
      scale_requires_grad: true
      ignore_conditional_velocity: true
      use_displacement_as_target: true
  equivariant_nvp_config: null
  gaussian_density_transformer_config: null
  graphormer_nvp_config: null
step_width: 1000000
batch_size: 256
num_epochs: 100000000
patience: 100
data_augmentation: true
measure_equivariance_discrepancy: false
use_aml_logging: false
loss:
  nll: null
  nll_and_energy: null
  nll_and_acceptance:
    openmm_provider:
      pdb_dirs: /mnt/simulated-data/trajectory-data/2AA-1-large
      device: cpu
      cache_size: 8
    random_velocs: true
    beta: 0.1
    clamp: false
    num_samples: 1
    weights:
    - 0.9
    - 0.1
    pre_softmax_weights: null
loss_schedule: null
run_prefix: ''
optimizer: Lamb
learning_rate: 1.0e-05
warmup_steps: 1000
weight_decay: 0.0
clip_grad_norm: 100.0
seed: 0
randomise_seed: true
data_dir: /mnt/lmdb-simulated-data/trajectory-data/2AA-1-big/step_width_1000000
dataset_cache_dir: .data
dataset_use_lmdb: true
pdb_dir: /mnt/simulated-data/trajectory-data/2AA-1-large
output_folder: /mnt/output/projects/timewarp/amlt-results/7328294309.72749-b6024015-4a4c-4fb3-92d3-f4b6ff86975a
enable_profiler: false
saved_model_path: /mnt/default/projects/timewarp/amlt-results/7329812703.49702-998fb2c0-84c9-4ee6-b8be-cbe29511a372
valid_batch_size: 256
min_check_point_iters: 500
random_velocities: true
warm_start: true
num_pdbs_per_local_batch: 4
equal_data_spacing: false
run_valid_first: false
lr_scheduler:
  type: plateau
  factor: 0.5
  iteration_patience: 10000
  logging_period: 100
  alpha: 0.2