├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── README.md ├── configs ├── envs │ ├── reaction.gin │ └── reaction_docking.gin ├── loggers │ └── wandb.gin ├── objectives │ ├── conditioned_trajectory_balance.gin │ ├── sub_trajectory_balance.gin │ └── trajectory_balance.gin ├── policies │ ├── action_embeddings │ │ ├── fingerprint.gin │ │ ├── gnn.gin │ │ └── one_hot.gin │ ├── exploration │ │ ├── action_count.gin │ │ ├── exploitation_penalty.gin │ │ ├── none.gin │ │ ├── novelty.gin │ │ ├── novelty_with_uniform.gin │ │ └── uniform.gin │ ├── reaction.gin │ └── reaction_with_rnd.gin ├── proxies │ ├── composed │ │ ├── novelty.gin │ │ └── prior.gin │ └── target │ │ ├── clpp_docking.gin │ │ ├── docking_base.gin │ │ ├── drd2.gin │ │ ├── mpro_docking.gin │ │ ├── qed.gin │ │ ├── seh.gin │ │ ├── seh_docking.gin │ │ ├── seno.gin │ │ └── tblr1_docking.gin ├── replay_buffers │ └── reward_prioritized.gin ├── rewards │ ├── exponential.gin │ └── linear.gin ├── rgfn_base.gin ├── rgfn_clpp_docking.gin ├── rgfn_drd2.gin ├── rgfn_mpro_docking.gin ├── rgfn_seh_docking.gin ├── rgfn_seh_proxy.gin ├── rgfn_seno_proxy.gin ├── rgfn_tblr1_docking.gin └── samplers │ ├── random.gin │ └── sequential.gin ├── data ├── chemistry.xlsx └── targets │ ├── ClpP.pdbqt │ ├── Mpro.pdbqt │ ├── TBLR1.pdbqt │ └── sEH.pdbqt ├── external ├── setup_gneprop.sh ├── setup_gnina.sh ├── setup_qv2gpu.sh ├── setup_reinvent.sh └── setup_shared.sh ├── gin_config ├── __init__.py └── utils.py ├── graphical_abstract.png ├── grid_search.py ├── pyproject.toml ├── rgfn ├── __init__.py ├── api │ ├── __init__.py │ ├── env_base.py │ ├── objective_base.py │ ├── policy_base.py │ ├── proxy_base.py │ ├── replay_buffer_base.py │ ├── reward.py │ ├── reward_output.py │ ├── sampler_base.py │ ├── training_hooks_mixin.py │ ├── trajectories.py │ └── type_variables.py ├── gfns │ ├── __init__.py │ └── reaction_gfn │ │ ├── __init__.py │ │ ├── api │ │ ├── __init__.py │ │ ├── data_structures.py │ │ ├── reaction_api.py │ │ └── reaction_data_factory.py │ │ ├── policies │ │ ├── __init__.py │ │ ├── action_embeddings.py │ │ ├── graph_transformer.py │ │ ├── reaction_backward_policy.py │ │ ├── reaction_forward_policy.py │ │ ├── reaction_forward_policy_with_exploitation_penalty.py │ │ ├── reaction_forward_policy_with_rnd.py │ │ ├── rnd_novelty_forward_policy.py │ │ └── utils.py │ │ ├── preparators │ │ ├── __init__.py │ │ └── preparators.py │ │ ├── proxies │ │ ├── __init__.py │ │ ├── docking_proxy │ │ │ ├── docking_proxy.py │ │ │ ├── gnina_wrapper.py │ │ │ └── vinagpu_wrapper.py │ │ ├── drd2.py │ │ ├── gneprop_proxy.py │ │ ├── qed_proxy.py │ │ ├── reinvent_prior_proxy.py │ │ ├── rnd_novelty_proxy.py │ │ ├── seh_proxy.py │ │ └── seno_proxy.py │ │ └── reaction_env.py ├── shared │ ├── __init__.py │ ├── objectives │ │ ├── __init__.py │ │ ├── conditioned_trajectory_balance_objective.py │ │ ├── subtrajectory_balance_objective.py │ │ └── trajectory_balance_objective.py │ ├── policies │ │ ├── __init__.py │ │ ├── action_count_policy.py │ │ ├── exploitation_penalty_helper.py │ │ ├── exploratory_policy.py │ │ ├── few_phase_policy.py │ │ └── uniform_policy.py │ ├── proxies │ │ ├── __init__.py │ │ ├── cached_proxy.py │ │ └── composed_proxy.py │ ├── replay_buffers │ │ ├── __init__.py │ │ └── reward_prioritized_replay_buffer.py │ └── samplers │ │ ├── __init__.py │ │ ├── random_sampler.py │ │ └── sequential_sampler.py ├── trainer │ ├── __init__.py │ ├── artifacts │ │ ├── __init__.py │ │ └── artifacts_base.py │ ├── logger │ │ ├── __init__.py │ │ ├── dummy_logger.py │ │ ├── logger_base.py │ │ └── wandb_logger.py │ ├── metrics │ │ ├── __init__.py │ │ ├── metric_base.py │ │ ├── reaction_metrics.py │ │ └── standard_gfn_metrics.py │ ├── optimizers │ │ ├── __init__.py │ │ ├── lr_scheduler.py │ │ ├── optimizer_base.py │ │ └── trajectory_balance_optimizer.py │ ├── trainer.py │ └── trajectory_filters │ │ ├── __init__.py │ │ ├── rgfn_trajectory_filter.py │ │ └── trajectory_filter_base.py └── utils │ ├── __init__.py │ └── helpers.py ├── tests ├── api │ ├── __init__.py │ └── test_trajectories.py ├── gfns │ ├── __init__.py │ ├── helpers │ │ ├── __init__.py │ │ ├── env_test_helpers.py │ │ ├── policy_test_helpers.py │ │ ├── proxy_test_helpers.py │ │ └── training_test_helpers.py │ └── rgfn │ │ ├── __init__.py │ │ ├── fixtures.py │ │ ├── proxies │ │ ├── __init__.py │ │ ├── test_novelty_proxy.py │ │ └── test_reinvent_prior_proxy.py │ │ ├── test_action_count_policy.py │ │ ├── test_data_factory.py │ │ ├── test_rgfn_backward_policy.py │ │ ├── test_rgfn_env.py │ │ ├── test_rgfn_forward_policy.py │ │ ├── test_rgfn_forward_policy_with_rnd.py │ │ ├── test_rgfn_trainining.py │ │ └── test_rnd_novelty_forward_policy.py └── shared │ ├── __init__.py │ ├── objectives │ ├── __init__.py │ ├── test_conditioned_trajectory_balance_gfn.py │ ├── test_subtrajectory_balance_gfn.py │ └── test_trajectory_balance_gfn.py │ ├── policies │ ├── __init__.py │ ├── test_exploitation_penalty_helper.py │ ├── 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