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Add QM9 dataset + QM9 custom dataset with chemical rings encoded as tensors #145

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35 changes: 35 additions & 0 deletions configs/dataset/graph/QM9.yaml
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# Dataset loader config
loader:
_target_: topobenchmark.data.loaders.MoleculeDatasetLoader2
parameters:
data_domain: graph
data_type: QM9
data_name: QM9
data_dir: ${paths.data_dir}/${dataset.loader.parameters.data_domain}/${dataset.loader.parameters.data_type}

# Dataset parameters
parameters:
num_features: 11
num_classes: 19
task: regression
loss_type: mse
monitor_metric: mae
task_level: graph
# Lifting parameters
max_dim_if_lifted: 3 # This is the maximum dimension of the simplicial complex in the dataset
preserve_edge_attr_if_lifted: True

#splits
split_params:
learning_setting: inductive
data_split_dir: ${paths.data_dir}/data_splits/${dataset.loader.parameters.data_name}
data_seed: 0
split_type: random #'k-fold' # either "k-fold" or "random" strategies
k: 10 # for "k-fold" Cross-Validation
train_prop: 0.5 # for "random" strategy splitting

# Dataloader parameters
dataloader_params:
batch_size: 32
num_workers: 0
pin_memory: False
Original file line number Diff line number Diff line change
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_target_: topobenchmark.transforms.data_transform.DataTransform
transform_name: "KeepSelectedTargetIndices"
transform_type: "data manipulation"
target_indices: [0]
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