├── .gitattributes ├── .github └── workflows │ └── push_code_check.yml ├── .gitignore ├── .readthedocs.yaml ├── CITATION.cff ├── LAUNCH.md ├── LICENSE ├── README.md ├── config ├── README.md ├── buffer │ └── base.yaml ├── env │ ├── alaninedipeptide.yaml │ ├── base.yaml │ ├── ccube.yaml │ ├── constant.yaml │ ├── crystals │ │ ├── composition.yaml │ │ ├── crystal.yaml │ │ ├── lattice_parameters.yaml │ │ ├── lattice_parameters_sgccg.yaml │ │ └── spacegroup.yaml │ ├── ctorus.yaml │ ├── grid.yaml │ ├── hcube.yaml │ ├── iam │ │ └── investment.yaml │ ├── ising.yaml │ ├── options.yaml │ ├── points.yaml │ ├── scrabble.yaml │ ├── setbox.yaml │ ├── tetris.yaml │ ├── torus.yaml │ ├── toy.yaml │ └── tree.yaml ├── eval.yaml ├── evaluator │ └── base.yaml ├── experiments │ ├── ccube │ │ ├── branin.yaml │ │ ├── corners.yaml │ │ ├── hartmann.yaml │ │ ├── hyperparams_search_20230920_batch1.yaml │ │ ├── hyperparams_search_20230920_batch2.yaml │ │ ├── hyperparams_search_20230920_batch3.yaml │ │ ├── hyperparams_search_20230920_batch4.yaml │ │ └── uniform.yaml │ ├── clatticeparams │ │ └── clatticeparams_owl.yaml │ ├── crystals │ │ ├── gull_corners.yaml │ │ ├── gull_corners_default.yaml │ │ ├── gull_fe.yaml │ │ ├── lattice_parameters.yaml │ │ ├── starling_bg.yaml │ │ ├── starling_bg_no_constraints.yaml │ │ ├── starling_density.yaml │ │ ├── starling_density_no_constraints.yaml │ │ ├── starling_fe.yaml │ │ ├── starling_fe_no_constraints.yaml │ │ ├── starling_fe_restricted_a.yaml │ │ ├── starling_fe_restricted_b.yaml │ │ ├── starling_fe_restricted_c.yaml │ │ ├── starling_fe_restricted_d.yaml │ │ ├── turaco_corners.yaml │ │ ├── turaco_corners_default.yaml │ │ ├── turaco_fe.yaml │ │ └── whistler_uniform.yaml │ ├── ctorus │ │ ├── uniform.yaml │ │ └── waves.yaml │ ├── grid │ │ ├── branin.yaml │ │ ├── corners.yaml │ │ ├── corners_buffers.yaml │ │ ├── corners_orig_paper.yaml │ │ └── hartmann.yaml │ ├── hcube │ │ ├── branin.yaml │ │ ├── corners.yaml │ │ └── uniform.yaml │ ├── icml23 │ │ ├── alaninedipeptide.yaml │ │ ├── ctorus.yaml │ │ ├── dtorus.yaml │ │ ├── htorus.dryrun.yaml │ │ └── htorus.yaml │ ├── ising │ │ ├── 10x10 │ │ │ └── uniform.yaml │ │ └── 4x4 │ │ │ └── uniform.yaml │ ├── neurips23 │ │ └── crystal-comp-sg-lp.yaml │ ├── options │ │ └── uniform.yaml │ ├── scrabble │ │ ├── jay.yaml │ │ └── penguin.yaml │ ├── setbox │ │ └── corners.yaml │ ├── tetris │ │ ├── 5x8.yaml │ │ └── simple.yaml │ ├── toy │ │ ├── scores.yaml │ │ └── uniform.yaml │ ├── tree │ │ └── finch.yaml │ └── workshop23 │ │ └── discrete-matbench.yaml ├── gflownet │ ├── detailedbalance.yaml │ ├── flowmatch.yaml │ ├── forwardlooking.yaml │ ├── gflownet.yaml │ ├── state_flow │ │ └── mlp.yaml │ ├── trajectorybalance.yaml │ └── vargrad.yaml ├── logger │ ├── base.yaml │ ├── comet.yaml │ └── wandb.yaml ├── loss │ ├── base.yaml │ ├── db.yaml │ ├── detailedbalance.yaml │ ├── fl.yaml │ ├── flowmatching.yaml │ ├── fm.yaml │ ├── forwardlooking.yaml │ ├── tb.yaml │ ├── trajectorybalance.yaml │ ├── vargrad.yaml │ └── vg.yaml ├── policy │ ├── mlp.yaml │ ├── mlp_detailedbalance.yaml │ ├── mlp_flowmatch.yaml │ ├── mlp_forwardlooking.yaml │ ├── mlp_trajectorybalance.yaml │ ├── mlp_vargrad.yaml │ ├── multihead_tree.yaml │ └── simple_tree.yaml ├── proxy │ ├── base.yaml │ ├── box │ │ ├── branin.yaml │ │ ├── corners.yaml │ │ └── hartmann.yaml │ ├── corners.yaml │ ├── crystals │ │ ├── dave.yaml │ │ ├── density.yaml │ │ ├── lattice_parameters.yaml │ │ └── spacegroup.yaml │ ├── length.yaml │ ├── molecule.yaml │ ├── scrabble.yaml │ ├── tetris.yaml │ ├── torus.yaml │ ├── toy.yaml │ ├── tree.yaml │ └── uniform.yaml ├── resume.yaml ├── tests.yaml ├── train.yaml └── user │ ├── alex.yaml │ ├── alexandre.yaml │ ├── default.yaml │ ├── hernanga.yaml │ ├── lena.yaml │ ├── michal.yaml │ ├── nikita.yaml │ ├── sasha.yaml │ ├── schmidtv.yaml │ ├── victor.yaml │ └── vivianoj.yaml ├── data ├── alanine_dipeptide_conformers_1.npy ├── crystals │ ├── gull.csv │ ├── lattice_proxy.pkl │ ├── matbench_mp_e_form_lp_stats.csv │ ├── matbench_val_12_SGinter_states_energy.pkl │ ├── mp20_lp_stats.csv │ └── spacegroups_limat_counts.csv ├── iris.csv ├── titanic_small.csv ├── toy1.csv ├── toy2.csv └── water_small.csv ├── docs ├── Makefile ├── make.bat ├── requirements-docs.txt └── source │ ├── .gitignore │ ├── _static │ ├── css │ │ └── custom.css │ └── images │ │ ├── gflownet-logo-32.png │ │ ├── gflownet-logo.png │ │ └── github-pr.png │ ├── advanced │ └── stack_enviroments.rst │ ├── conf.py │ ├── contributors │ ├── conventions.rst │ ├── example.rst │ ├── github.rst │ ├── index.rst │ ├── mila │ │ ├── index.rst │ │ └── launch.rst │ ├── sanity-checks.rst │ ├── write-docstrings.rst │ └── write-documentation.rst │ ├── figures │ ├── reward_landscape.png │ └── tetris_flows.png │ ├── get_started │ ├── colabs.rst │ └── introduction.rst │ ├── index.rst │ ├── install │ └── installation.rst │ └── tutorials │ ├── add_enviroment.rst │ └── grid_enviroment.rst ├── eval.py ├── gflownet ├── __init__.py ├── buffer │ ├── __init__.py │ └── base.py ├── envs │ ├── README.md │ ├── __init__.py │ ├── alaninedipeptide.py │ ├── base.py │ ├── constant.py │ ├── crystals │ │ ├── __init__.py │ │ ├── composition.py │ │ ├── crystal.py │ │ ├── crystal_lattice_systems.yaml │ │ ├── lattice_parameters.py │ │ ├── point_symmetries.yaml │ │ ├── space_groups.yaml │ │ └── spacegroup.py │ ├── ctorus.py │ ├── cube.py │ ├── dummy.py │ ├── grid.py │ ├── iam │ │ └── investment.py │ ├── ising.py │ ├── options.py │ ├── points.py │ ├── scrabble.py │ ├── set.py │ ├── setbox.py │ ├── stack.py │ ├── tetris.py │ ├── torus.py │ ├── toy.py │ └── tree.py ├── evaluator │ ├── __init__.py │ ├── abstract.py │ └── base.py ├── gflownet.py ├── losses │ ├── __init__.py │ ├── base.py │ ├── detailedbalance.py │ ├── flowmatching.py │ ├── forwardlooking.py │ ├── trajectorybalance.py │ └── vargrad.py ├── policy │ ├── __init__.py │ ├── base.py │ ├── multihead_tree.py │ ├── simple_tree.py │ └── state_flow.py ├── proxy │ ├── __init__.py │ ├── base.py │ ├── box │ │ ├── branin.py │ │ ├── corners.py │ │ └── hartmann.py │ ├── crystals │ │ ├── __init__.py │ │ ├── corners.py │ │ ├── dave.py │ │ ├── density.py │ │ ├── lattice_parameters.py │ │ ├── spacegroup.py │ │ └── spacegroups_limat_counts.csv │ ├── molecule.py │ ├── scrabble.py │ ├── tetris.py │ ├── torus.py │ ├── toy.py │ ├── tree.py │ └── uniform.py └── utils │ ├── __init__.py │ ├── batch.py │ ├── common.py │ ├── crystals │ ├── __init__.py │ ├── build_lattice_dicts.py │ ├── constants.py │ ├── lattice_constants.py │ └── pyxtal_cache.py │ ├── logger.py │ ├── metrics.py │ ├── molecule │ ├── __init__.py │ ├── atom_positions_dataset.py │ ├── conformer.py │ ├── conformer_base.py │ ├── constants.py │ ├── distributions.py │ └── featurizer.py │ ├── policy.py │ ├── potts_utils.py │ └── scrabble │ ├── alphabet.yaml │ ├── utils.py │ ├── vocabulary_7letters_en │ └── vocabulary_en ├── install.sh ├── mila ├── dev │ ├── sanity_check_runs.md │ └── sanity_check_runs.yaml ├── launch.py └── sbatch │ ├── example-jobs.yaml │ ├── main.sh │ ├── main_conformer.sh │ ├── template-conda.sh │ └── template-venv.sh ├── playground └── botorch │ ├── README.md │ ├── mes_exact_deepKernel.py │ ├── mes_gp.py │ ├── mes_gp_debug.py │ ├── mes_nn_bao_fix.py │ ├── mes_nn_hardcode_gpVal.py │ ├── mes_nn_like_gp.py │ ├── mes_nn_like_gp_nondiagonalcovar.py │ └── mes_var_deepKernel.py ├── pyproject.toml ├── resume.py ├── sbatch └── README.md ├── scripts ├── README.md ├── crystal │ ├── crystalrandom.py │ ├── eval_crystalgflownet.py │ ├── eval_gflownet.py │ └── sample_uniform_with_rewards.py ├── crystal_eval │ ├── README.md │ ├── convert_CGFN_samples.py │ ├── convert_from_csv.py │ ├── eval_CGFN.py │ ├── metrics.py │ └── relax.py ├── dav_mp20_stats.py ├── fit_lattice_proxy.py ├── get_comet_results.py ├── mp20_matbench_lp_range.py ├── pyxtal │ ├── compatibility_sg_n_atoms.py │ ├── get_n_compatible_for_sg.py │ └── pyxtal_vs_pymatgen.py └── scrabble_make_vocabulary_length7.py ├── tests ├── conftest.py ├── data │ └── buffer │ │ ├── ctorus_test.csv │ │ ├── ctorus_test.pkl │ │ ├── ctorus_train.csv │ │ └── ctorus_train.pkl ├── gflownet │ ├── buffer │ │ └── test_base.py │ ├── envs │ │ ├── common.py │ │ ├── test_base.py │ │ ├── test_ccube.py │ │ ├── test_composition.py │ │ ├── test_constant.py │ │ ├── test_crystal.py │ │ ├── test_ctorus.py │ │ ├── test_dummy.py │ │ ├── test_grid.py │ │ ├── test_hcube.py │ │ ├── test_investment.py │ │ ├── test_ising.py │ │ ├── test_lattice_parameters.py │ │ ├── test_lattice_parameters_sgccg.py │ │ ├── test_options.py │ │ ├── test_points.py │ │ ├── test_scrabble.py │ │ ├── test_set.py │ │ ├── test_setbox.py │ │ ├── test_setfix.py │ │ ├── test_setflex.py │ │ ├── test_spacegroup.py │ │ ├── test_stack.py │ │ ├── test_tetris.py │ │ ├── test_torus.py │ │ ├── test_toy.py │ │ └── test_tree.py │ ├── evaluator │ │ ├── __init__.py │ │ └── test_base.py │ ├── policy │ │ └── test_multihead_tree_policy.py │ ├── proxy │ │ ├── __init__.py │ │ ├── test_base.py │ │ ├── test_branin.py │ │ 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