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data/model/USPTO_50k_mhn_valloss3.380_test_1662741320.pt

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data/model/test_1662741320_args.json

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+{"f": null, "model_type": "mhn", "exp_name": "test", "dataset_type": "50k", "csv_path": "./data/USPTO_50k_MHN_prepro.csv.gz", "split_col": "split", "input_col": "prod_smiles", "reactants_col": "reactants_can", "fp_type": "maccs+morganc+topologicaltorsion+erg+atompair+pattern+rdkc+layered+mhfp", "template_fp_type": "maccs+morganc+topologicaltorsion+erg+atompair+pattern+rdkc+layered+mhfp", "device": "cuda:0", "fp_size": 10000, "fp_radius": 2, "epochs": 10, "pretrain_epochs": 0, "save_model": true, "dropout": 0.2, "lr": 0.0005, "hopf_beta": 0.05, "hopf_asso_dim": 512, "hopf_num_heads": 1, "hopf_association_activation": "None", "norm_input": true, "norm_asso": true, "hopf_n_layers": 1, "mol_encoder_layers": 1, "temp_encoder_layers": 1, "encoder_af": "ReLU", "hopf_pooling_operation_head": "mean", "splitting_scheme": null, "concat_rand_template_thresh": 1, "repl_quotient": 10, "verbose": false, "batch_size": 128, "eval_every_n_epochs": 1, "save_preds": false, "wandb": false, "seed": 0, "template_fp_type2": null, "layer2weight": 0.2, "reactant_pooling": "max", "ssretroeval": false, "addval2train": false, "njobs": 24, "eval_only_loss": false, "only_templates_in_batch": false, "plot_res": false}

data/model/test_1662741320_config.json

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+{"fingerprint_type": "maccs+morganc+topologicaltorsion+erg+atompair+pattern+rdkc+layered+mhfp", "template_fp_type": "maccs+morganc+topologicaltorsion+erg+atompair+pattern+rdkc+layered+mhfp", "num_templates": 11800, "fp_size": 10000, "fp_radius": 2, "device": "cuda:0", "batch_size": 128, "pooling_operation_state_embedding": "mean", "pooling_operation_head": "max", "dropout": 0.2, "lr": 0.0005, "optimizer": "Adam", "activation_function": "ReLU", "verbose": false, "hopf_input_size": 10000, "hopf_output_size": null, "hopf_num_heads": 1, "hopf_asso_dim": 512, "hopf_association_activation": "None", "hopf_beta": 0.05, "norm_input": true, "norm_asso": true, "hopf_n_layers": 0, "mol_encoder_layers": 1, "temp_encoder_layers": 1, "encoder_af": "ReLU", "hopf_pooling_operation_head": "mean"}