model_params.json

{
    "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
    }
}