/
gschnet_template.yaml
62 lines (57 loc) · 2.03 KB
/
gschnet_template.yaml
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# @package _global_
defaults:
- override /data: template
- override /task: gschnet_task
- override /callbacks:
- checkpoint
- earlystopping
- lrmonitor
- progressbar
- modelsummary
- override /model: gschnet
- override /model/conditioning: null
run:
path: ${run.work_dir}/models/${globals.name}
id: ${globals.id}
globals:
name: ??? # name of the experiment (parent directory of globals.id)
id: ??? # name of the directory where results of the run are stored
model_cutoff: ??? # the cutoff applied by the model during feature extraction
prediction_cutoff: ??? # the cutoff to select which atoms are used for prediction
placement_cutoff: ??? # the cutoff to determine which atoms are neighbors of the focus
atom_types: ??? # list of atom types that appear in the data set
use_covalent_radii: True
covalent_radius_factor: 1.1
origin_type: 121
focus_type: 122
stop_type: 123
lr: 1e-4
draw_random_samples: 5
data_workdir: null
cache_workdir: null
callbacks:
early_stopping:
patience: 25
progress_bar:
refresh_rate: 100
model_summary:
max_depth: -1
data:
transforms:
- _target_: schnetpack.transform.SubtractCenterOfMass
- _target_: schnetpack_gschnet.transform.OrderByDistanceToOrigin
- _target_: schnetpack_gschnet.transform.ConditionalGSchNetNeighborList
model_cutoff: ${globals.model_cutoff}
prediction_cutoff: ${globals.prediction_cutoff}
placement_cutoff: ${globals.placement_cutoff}
environment_provider: ase
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