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{
"feature_list": [
"smiles1",
"smiles2"
],
"batch_size": 512,
"encoder_activation": "LeakyReLU",
"decoder_activation": "LeakyReLU",
"gnn_type": "WLN",
"readout_type": "MeanMLP",
"num_features": 2048,
"num_layers": 4,
"integrate_layer_type": "None",
"integrate_layer_num": 0,
"encoding_features": 2048,
"decoder_expand_ratio": 5,
"decoder_dropout_rate": 0.0,
"label_dict": {
"ShapeScore": 0.2,
"ShapeAggregation": 0.2,
"ShapeOverlap": 0.05,
"ShapeDistance": 0.05,
"CrossSim": 0.15,
"CrossAggregation": 0.15,
"CrossDist": 0.05,
"CrossOverlap": 0.05,
"MCS": 0.1
}
} |