{'activation': 'ReLU',
'adding_bond_types': True,
'adding_h': False,
'aggregation': 'mean',
'aggregation_norm': 100,
'atom_constraints': [],
'atom_descriptor_scaling': True,
'atom_descriptors': None,
'atom_descriptors_path': None,
'atom_descriptors_size': 0,
'atom_features_size': 0,
'atom_messages': False,
'atom_targets': [],
'batch_size': 50,
'bias': False,
'bias_solvent': False,
'bond_constraints': [],
'bond_descriptor_scaling': True,
'bond_descriptors': None,
'bond_descriptors_path': None,
'bond_descriptors_size': 0,
'bond_features_size': 0,
'bond_targets': [],
'cache_cutoff': 10000,
'checkpoint_dir': None,
'checkpoint_frzn': None,
'checkpoint_path': None,
'checkpoint_paths': None,
'class_balance': False,
'config_path': None,
'constraints_path': None,
'crossval_index_dir': None,
'crossval_index_file': None,
'crossval_index_sets': None,
'cuda': False,
'data_path': '/Users/hwpang/Software/chemprop/tests/data/regression.csv',
'data_weights_path': None,
'dataset_type': 'regression',
'depth': 3,
'depth_solvent': 3,
'device': device(type='cpu'),
'dropout': 0.0,
'empty_cache': False,
'ensemble_size': 1,
'epochs': 1,
'evidential_regularization': 0,
'explicit_h': False,
'extra_metrics': [],
'features_generator': None,
'features_only': False,
'features_path': None,
'features_scaling': True,
'features_size': None,
'ffn_hidden_size': 300,
'ffn_num_layers': 2,
'final_lr': 0.0001,
'folds_file': None,
'freeze_first_only': False,
'frzn_ffn_layers': 0,
'gpu': None,
'grad_clip': None,
'hidden_size': 300,
'hidden_size_solvent': 300,
'ignore_columns': None,
'init_lr': 0.0001,
'is_atom_bond_targets': False,
'keeping_atom_map': False,
'log_frequency': 10,
'loss_function': 'mse',
'max_data_size': None,
'max_lr': 0.001,
'metric': 'rmse',
'metrics': ['rmse'],
'minimize_score': True,
'mpn_shared': False,
'multiclass_num_classes': 3,
'no_adding_bond_types': False,
'no_atom_descriptor_scaling': False,
'no_bond_descriptor_scaling': False,
'no_cache_mol': False,
'no_cuda': False,
'no_features_scaling': False,
'no_shared_atom_bond_ffn': False,
'num_folds': 1,
'num_lrs': 1,
'num_tasks': 1,
'num_workers': 8,
'number_of_molecules': 1,
'overwrite_default_atom_features': False,
'overwrite_default_bond_features': False,
'phase_features_path': None,
'pytorch_seed': 0,
'quiet': False,
'reaction': False,
'reaction_mode': 'reac_diff',
'reaction_solvent': False,
'resume_experiment': False,
'save_dir': '/Users/hwpang/Software/test_chemprop_v1_to_v2/fold_0',
'save_preds': False,
'save_smiles_splits': True,
'seed': 0,
'separate_test_atom_descriptors_path': None,
'separate_test_bond_descriptors_path': None,
'separate_test_constraints_path': None,
'separate_test_features_path': None,
'separate_test_path': None,
'separate_test_phase_features_path': None,
'separate_val_atom_descriptors_path': None,
'separate_val_bond_descriptors_path': None,
'separate_val_constraints_path': None,
'separate_val_features_path': None,
'separate_val_path': None,
'separate_val_phase_features_path': None,
'shared_atom_bond_ffn': True,
'show_individual_scores': False,
'smiles_columns': ['smiles'],
'spectra_activation': 'exp',
'spectra_phase_mask': None,
'spectra_phase_mask_path': None,
'spectra_target_floor': 1e-08,
'split_key_molecule': 0,
'split_sizes': [0.8, 0.1, 0.1],
'split_type': 'random',
'target_columns': None,
'target_weights': None,
'task_names': ['logSolubility'],
'test': False,
'test_fold_index': None,
'train_data_size': 400,
'undirected': False,
'use_input_features': False,
'val_fold_index': None,
'warmup_epochs': 2.0,
'weights_ffn_num_layers': 2}