├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── demo ├── aldp.ipynb └── many_well.ipynb ├── experiments ├── __init__.py ├── aldp │ ├── README.md │ ├── __init__.py │ ├── config │ │ ├── al2div.yaml │ │ ├── fab_buff.yaml │ │ ├── fab_no_buff.yaml │ │ ├── kld.yaml │ │ ├── ml.yaml │ │ ├── rbd.yaml │ │ └── snf.yaml │ ├── data │ │ └── position_min_energy.pt │ ├── plots │ │ ├── aldp_phi.png │ │ └── ramachandran.png │ ├── sample.py │ └── train.py ├── config │ ├── gmm.yaml │ ├── gmm_fast.yaml │ ├── many_well.yaml │ └── many_well_fast.yaml ├── gmm │ ├── README.md │ ├── __init__.py │ ├── download_wandb_runs.py │ ├── evaluation.py │ ├── evaluation_expectation_quadratic_func.py │ ├── fab_gmm.ipynb │ ├── latex_table.py │ ├── latex_table_alpha_study.py │ ├── plot_train_alpha_study.py │ ├── plots │ │ ├── MoG.png │ │ └── MoG_appendix.png │ ├── results_vis.py │ └── run.py ├── load_model_for_eval.py ├── make_flow │ ├── __init__.py │ ├── make_aldp_model.py │ ├── make_masked_affine_nflows.py │ └── make_normflow_model.py ├── many_well │ ├── README.md │ ├── __init__.py │ ├── evaluation.py │ ├── fab_many_well.ipynb │ ├── ground_truth_higher_order_marginals.py │ ├── latex_table.py │ ├── many_well_visualise_all_marginal_pairs.py │ ├── plots │ │ ├── many_well.png │ │ ├── many_well_appendix.png │ │ ├── many_well_craft.png │ │ └── rejection_sampling.png │ ├── rejection_sampling_vis.py │ ├── results_vis.py │ ├── results_vis_appendix.py │ └── run.py └── setup_run.py ├── fab ├── __init__.py ├── core.py ├── sampling_methods │ ├── __init__.py │ ├── ais.py │ ├── ais_test.py │ ├── base.py │ ├── base_test.py │ ├── rejection_sampling.py │ ├── rejection_sampling_test.py │ └── transition_operators │ │ ├── __init__.py │ │ ├── base.py │ │ ├── hmc.py │ │ ├── hmc_test.py │ │ ├── metropolis.py │ │ ├── metropolis_test.py │ │ └── testing_utils.py ├── target_distributions │ ├── __init__.py │ ├── aldp.py │ ├── aldp_test.py │ ├── base.py │ ├── double_well.py │ ├── gaussian.py │ ├── gmm.py │ ├── many_well.py │ └── many_well_test.py ├── train.py ├── train_with_buffer.py ├── train_with_prioritised_buffer.py ├── trainable_distributions │ ├── __init__.py │ ├── base.py │ └── defensive_mixture.py ├── types_.py ├── utils │ ├── __init__.py │ ├── aldp.py │ ├── logging.py │ ├── numerical.py │ ├── plotting.py │ ├── prioritised_replay_buffer.py │ ├── replay_buffer.py │ └── training.py └── wrappers │ ├── __init__.py │ ├── flowtorch.py │ ├── nflow.py │ ├── normflow_test.py │ ├── normflows.py │ └── torch.py ├── requirements.txt ├── setup.cfg └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lollcat/fab-torch/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lollcat/fab-torch/HEAD/LICENSE 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