├── .bandit ├── .git-blame-ignore-revs ├── .github └── workflows │ ├── build-and-test.yaml │ └── code-quality.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .yapfignore ├── CODEOWNERS ├── Dockerfile.test ├── LICENSE ├── MANIFEST.in ├── README.md ├── VERSION ├── docs ├── contributing.md ├── examples │ ├── grid_cond_gfn.ipynb │ └── grid_cond_gfn.py ├── getting_started.md └── implementation_notes.md ├── generate_requirements.sh ├── pyproject.toml ├── requirements ├── dev-3.10.in ├── dev-3.10.txt ├── main-3.10.in └── main-3.10.txt ├── setup.py ├── src └── gflownet │ ├── __init__.py │ ├── algo │ ├── __init__.py │ ├── advantage_actor_critic.py │ ├── config.py │ ├── envelope_q_learning.py │ ├── flow_matching.py │ ├── graph_sampling.py │ ├── multiobjective_reinforce.py │ ├── soft_q_learning.py │ └── trajectory_balance.py │ ├── config.py │ ├── data │ ├── __init__.py │ ├── config.py │ ├── data_source.py │ ├── qm9.py │ └── replay_buffer.py │ ├── envs │ ├── __init__.py │ ├── frag_mol_env.py │ ├── graph_building_env.py │ ├── mol_building_env.py │ ├── seq_building_env.py │ └── test.py │ ├── hyperopt │ └── wandb_demo │ │ ├── README.md │ │ ├── init_wandb_sweep.py │ │ └── launch_wandb_agents.sh │ ├── models │ ├── __init__.py │ ├── bengio2021flow.py │ ├── config.py │ ├── graph_transformer.py │ ├── mxmnet.py │ └── seq_transformer.py │ ├── online_trainer.py │ ├── tasks │ ├── __init__.py │ ├── config.py │ ├── make_rings.py │ ├── qm9.py │ ├── qm9_moo.py │ ├── seh_frag.py │ ├── seh_frag_moo.py │ └── toy_seq.py │ ├── trainer.py │ └── utils │ ├── __init__.py │ ├── conditioning.py │ ├── config.py │ ├── focus_model.py │ ├── fpscores.pkl.gz │ ├── graphs.py │ ├── metrics.py │ ├── misc.py │ ├── multiobjective_hooks.py │ ├── multiprocessing_proxy.py │ ├── sascore.py │ ├── sqlite_log.py │ └── transforms.py ├── tests ├── __init__.py ├── test_envs.py ├── test_graph_building_env.py └── test_subtb.py └── tox.ini /.bandit: 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