Welcome to CCSD’s documentation!#
CCSD - Combinatorial Complex Score-based Diffusion Model using Stochastic Differential Equations
Contents:
- CCSD - Combinatorial Complex Score-based Diffusion Modelling through Stochastic Differential Equations
- Authors & Acknowledgements
- CCSD
- Diffusion
TrainerTrainer_GraphTrainer_CCget_trainer_from_config()SamplerSampler_GraphSampler_CCSampler_mol_GraphSampler_mol_CCget_sampler_from_config()SDEVPSDEVESDEsubVPSDEPredictorCorrectorEulerMaruyamaPredictorReverseDiffusionPredictorNoneCorrectorLangevinCorrectorget_predictor()get_corrector()get_pc_sampler()S4_solver()get_score_fn()get_score_fn_cc()get_sde_loss_fn()get_sde_loss_fn_cc()
- Models
- Utils
get_cells()create_incidence_1_2()cc_from_incidence()get_rank2_dim()get_mol_from_x_adj()get_all_mol_rings()mols_to_cc()CC_to_incidence_matrices()ccs_to_mol()get_N_from_nb_edges()get_N_from_rank2()get_rank2_flags()mask_rank2()gen_noise_rank2()pad_rank2()get_global_cc_properties()ccs_to_tensors()cc_to_tensor()convert_CC_to_graphs()convert_graphs_to_CCs()init_flags()hodge_laplacian()default_mask()pow_tensor_cc()is_empty_cc()hodge_laplacian_spectrum_worker()hodge_laplacian_spectrum_stats()rank0_distrib_worker()rank0_distrib_stats()rank1_distrib_worker()rank1_distrib_stats()rank2_distrib_worker()rank2_distrib_stats()eval_CC_list()load_cc_eval_settings()adj_to_hodgedual()hodgedual_to_adj()get_hodge_adj_flags()mask_hodge_adjs()get_all_paths_from_single_node()get_all_paths_from_nodes()path_based_lift_CC()cycles_lift_CC()load_mol()MolDatasetget_transform_fn()dataloader_mol()dataloader_mol_cc()graphs_to_dataloader()ccs_to_dataloader()dataloader()dataloader_cc()ExponentialMovingAverageSymmetryErrormask_x()mask_adjs()node_flags()init_features()init_flags()gen_noise()quantize()quantize_mol()adjs_to_graphs()check_sym()pow_tensor()pad_adjs()graphs_to_tensor()graphs_to_adj()node_feature_to_matrix()nxs_to_mols()load_seed()load_device()load_model()load_model_optimizer()load_ema()load_ema_from_ckpt()load_data()load_batch()load_sde()load_loss_fn()load_sampling_fn()load_model_params()load_ckpt()load_model_from_ckpt()load_eval_settings()Loggerset_log()check_log()data_log()sde_log()model_log()device_log()start_log()train_log()sample_log()model_parameters_log()time_log()get_model_device()get_nb_parameters()get_ones_cache()get_ones()is_molecular_config()mols_to_smiles()smiles_to_mols()canonicalize_smiles()load_smiles()construct_mol()gen_mol()check_valency()correct_mol()valid_mol_can_with_seg()mols_to_nx()save_fig()plot_graphs_list()save_graph_list()plot_cc_list()save_cc_list()plot_molecule_list()save_molecule_list()plot_lc()plot_3D_molecule()rotate_molecule_animation()plot_diffusion_trajectory()diffusion_animation()get_ascii_logo()get_experiment_desc()initial_print()get_time()
- Others
ParserParserGeneratorParserPreprocessget_config()get_general_config()AbstractVectorizerrun_dill_encoded()apply_async()fast_hash_2()fast_hash_3()fast_hash_4()fast_hash()fast_hash_vec()auto_label()auto_relabel()vectorize()vertex_vectorize()annotate()kernel_matrix()Vectorizerserialize_dict()emd()l2()gaussian_emd()gaussian()gaussian_tv()kernel_parallel_unpacked()kernel_parallel_worker()disc()compute_mmd()compute_emd()preprocess()kernel_compute()compute_nspdk_mmd()process_tensor()degree_worker()add_tensor()degree_stats()spectral_worker()spectral_stats()clustering_worker()clustering_stats()edge_list_reindexed()orca()orbit_stats_all()nspdk_stats()eval_graph_list()eval_torch_batch()n_community()GraphGeneratorgen_graph_list()load_dataset()graph_load_batch()parse_index_file()graph_load()citeseer_ego()save_dataset()generate_dataset()preprocess_nspdk()preprocess()DataFrameParserNumpyTupleDatasetGGNNPreprocessorMolFeatureExtractionErrortype_check_num_atoms()construct_atomic_number_array()construct_adj_matrix()construct_discrete_edge_matrix()
- Changelog