gschnet_qm9_comp_relenergy.yaml

# @package _global_

defaults:
  - override /run: gschnet_run
  - override /globals: gschnet_globals
  - override /data: gschnet_qm9
  - override /task: gschnet_task
  - override /callbacks:
      - checkpoint
      - earlystopping
      - lrmonitor
      - progressbar
      - modelsummary
  - override /model: gschnet
  - override /model/conditioning: comp_relenergy
  - _self_

run:
  path: ${run.work_dir}/models/qm9_${globals.name}
  id: ${globals.id}

globals:
  model_cutoff: 10.
  prediction_cutoff: 5.
  placement_cutoff: 1.7
  use_covalent_radii: True
  covalent_radius_factor: 1.1
  atom_types: [1, 6, 7, 8, 9]
  origin_type: 121
  focus_type: 122
  stop_type: 123
  lr: 1e-4
  draw_random_samples: 0
  name: comp_relenergy
  id: ${oc.env:SLURM_JOBID,${uuid:1}}_${oc.env:HOSTNAME,""}
  data_workdir: null
  cache_workdir: null

callbacks:
  early_stopping:
    patience: 25
  progress_bar:
    refresh_rate: 100

data:
  batch_size: 5
  num_train: 50000
  num_val: 5000
  splitting:
    _target_: schnetpack_gschnet.data.FilteredRandomSplit
    filters:
      - property: composition
        operator: ==
        value: [10, 7, 0, 2, 0]
    transforms:
      - _target_: schnetpack_gschnet.transform.GetComposition
        atom_types: ${globals.atom_types}
  transforms:
    - _target_: schnetpack.transform.SubtractCenterOfMass
    - _target_: schnetpack_gschnet.transform.OrderByDistanceToOrigin
    - _target_: schnetpack_gschnet.transform.GetComposition
      atom_types: ${globals.atom_types}
    - _target_: schnetpack_gschnet.transform.GetRelativeAtomicEnergy
      atom_types: ${globals.atom_types}
      target_energy_name: energy_U0
      max_train_points: 5000
    - _target_: schnetpack_gschnet.transform.ConditionalGSchNetNeighborList
      model_cutoff: ${globals.model_cutoff}
      prediction_cutoff: ${globals.prediction_cutoff}
      placement_cutoff: ${globals.placement_cutoff}
      environment_provider: matscipy
      use_covalent_radii: ${globals.use_covalent_radii}
      covalent_radius_factor: ${globals.covalent_radius_factor}
    - _target_: schnetpack_gschnet.transform.BuildAtomsTrajectory
      centered: True
      origin_type: ${globals.origin_type}
      focus_type: ${globals.focus_type}
      stop_type: ${globals.stop_type}
      draw_random_samples: ${globals.draw_random_samples}
      sort_idx_i: False
    - _target_: schnetpack.transform.CastTo32