config-example.yaml

# descriptor settings
descriptor_type: "2D"

# dataset settings
dataset_name: "freesolv"
data_folder: "./data/files"
ignore_preprocessed_dataset: false

num_preprocess_workers: 8

# output settings
result_folder: "./output/"

# training settings
retrain_model: true
lr: 0.0001
batch_size: 128
n_epochs: 200
valid_tolerance: 50
regression_with_variance: true
time_training: true

seed: 0
no_mps: true

# model-specific settings
feature_type: "rdkit"

n_gin_layers: 5
d_gin_hidden: 128

# UQ-specific settings
uncertainty_method: "none"

n_langevin_samples: 20
sgld_sampling_interval: 1

n_test: 30
n_ensembles: 5

apply_temperature_scaling_after_focal_loss: false

# logging settings
disable_wandb: true
disable_result_saving: false