config.json

{"model": {"class_name": "make_model", "module_name": "kgcnn.literature.MEGAN", "config": {"name": "MEGAN", "units": [60, 50, 40, 30], "importance_units": [], "final_units": [50, 30, 10, 1], "dropout_rate": 0.3, "final_dropout_rate": 0.0, "importance_channels": 3, "return_importances": false, "use_edge_features": false, "inputs": [{"shape": [null, 41], "name": "node_attributes", "dtype": "float32", "ragged": true}, {"shape": [null], "name": "edge_number", "dtype": "float32", "ragged": true}, {"shape": [null, 2], "name": "edge_indices", "dtype": "int64", "ragged": true}]}}, "training": {"fit": {"batch_size": 64, "epochs": 400, "validation_freq": 10, "verbose": 2, "callbacks": [{"class_name": "kgcnn>LinearLearningRateScheduler", "config": {"learning_rate_start": 0.001, "learning_rate_stop": 1e-05, "epo_min": 200, "epo": 400, "verbose": 0}}]}, "compile": {"optimizer": {"class_name": "Adam", "config": {"lr": 0.001}}, "loss": "mean_squared_error"}, "cross_validation": {"class_name": "KFold", "config": {"n_splits": 5, "random_state": 42, "shuffle": true}}, "scaler": {"class_name": "StandardScaler", "config": {"with_std": true, "with_mean": true, "copy": true}}, "multi_target_indices": null}, "data": {"dataset": {"class_name": "ESOLDataset", "module_name": "kgcnn.data.datasets.ESOLDataset", "config": {}, "methods": [{"set_attributes": {}}, {"map_list": {"method": "set_range", "max_distance": 3, "max_neighbours": 10000}}]}, "data_unit": "mol/L"}, "info": {"postfix": "", "postfix_file": "", "kgcnn_version": "2.1.0"}}