├── .env.example ├── .github ├── PULL_REQUEST_TEMPLATE.md ├── codecov.yml ├── dependabot.yml ├── release-drafter.yml └── workflows │ ├── code-quality-main.yaml │ ├── code-quality-pr.yaml │ ├── release-drafter.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── .project-root ├── LICENSE.txt ├── README.md ├── configs ├── __init__.py ├── callbacks │ ├── default.yaml │ ├── early_stopping.yaml │ ├── model_checkpoint.yaml │ ├── model_summary.yaml │ ├── none.yaml │ └── rich_progress_bar.yaml ├── data │ └── dummy.yaml ├── debug │ ├── default.yaml │ ├── fdr.yaml │ ├── limit.yaml │ ├── overfit.yaml │ └── profiler.yaml ├── energy │ ├── dw4.yaml │ ├── gmm.yaml │ ├── lj13.yaml │ └── lj55.yaml ├── eval.yaml ├── experiment │ ├── dw4_idem.yaml │ ├── dw4_pdem.yaml │ ├── gmm_idem.yaml │ ├── gmm_pdem.yaml │ ├── lj13_idem.yaml │ ├── lj13_pdem.yaml │ ├── lj55_idem.yaml │ └── lj55_idem_cfm.yaml ├── extras │ └── default.yaml ├── hydra │ └── default.yaml ├── logger │ ├── aim.yaml │ ├── comet.yaml │ ├── csv.yaml │ ├── many_loggers.yaml │ ├── mlflow.yaml │ ├── neptune.yaml │ ├── tensorboard.yaml │ └── wandb.yaml ├── model │ ├── dem.yaml │ ├── net │ │ ├── egnn.yaml │ │ ├── mlp.yaml │ │ ├── pis.yaml │ │ └── pis_mlp.yaml │ ├── noise_schedule │ │ ├── geometric.yaml │ │ ├── linear.yaml │ │ ├── quadratic.yaml │ │ └── sub_linear.yaml │ └── pis.yaml ├── paths │ └── default.yaml ├── train.yaml └── trainer │ ├── cpu.yaml │ ├── ddp.yaml │ ├── ddp_sim.yaml │ ├── default.yaml │ ├── gpu.yaml │ └── mps.yaml ├── data ├── test_split_DW4.npy ├── test_split_LJ13-1000.npy ├── test_split_LJ55-1000-part1.npy ├── train_split_DW4.npy ├── train_split_LJ13-1000.npy ├── train_split_LJ55-1000-part1.npy ├── val_split_DW4.npy ├── val_split_LJ13-1000.npy └── val_split_LJ55-1000-part1.npy ├── dem ├── __init__.py ├── data │ ├── __init__.py │ ├── components │ │ └── __init__.py │ └── dummy.py ├── energies │ ├── base_energy_function.py │ ├── base_prior.py │ ├── gmm_energy.py │ ├── lennardjones_energy.py │ └── multi_double_well_energy.py ├── eval.py ├── models │ ├── __init__.py │ ├── components │ │ ├── __init__.py │ │ ├── clipper.py │ │ ├── cnf.py │ │ ├── distribution_distances.py │ │ ├── egnn.py │ │ ├── ema.py │ │ ├── emd.py │ │ ├── lambda_weighter.py │ │ ├── mlp.py │ │ ├── mmd.py │ │ ├── noise_schedules.py │ │ ├── optimal_transport.py │ │ ├── pis_net.py │ │ ├── prioritised_replay_buffer.py │ │ ├── reg_vf.py │ │ ├── replay_buffer.py │ │ ├── scaling_wrapper.py │ │ ├── score_estimator.py │ │ ├── score_scaler.py │ │ ├── sde_integration.py │ │ ├── sdes.py │ │ └── simple_dense_net.py │ ├── dem_module.py │ ├── mnist_module.py │ └── pis_module.py ├── train.py └── utils │ ├── __init__.py │ ├── data_utils.py │ ├── instantiators.py │ ├── logging_utils.py │ ├── pylogger.py │ ├── rich_utils.py │ └── utils.py ├── environment.yaml ├── pyproject.toml ├── requirements.txt └── setup.py /.env.example: -------------------------------------------------------------------------------- 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