├── .circleci └── config.yml ├── .flake8 ├── .gitattributes ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── LICENSE ├── MANIFEST.in ├── README.md ├── atlas_get_started.ipynb ├── benchmarks ├── benchmark_configs.pkl ├── config.yaml ├── config_parser.py └── run.py ├── docs ├── .todo │ ├── general.ipynb │ ├── known_constraints.ipynb │ ├── meta_learning.ipynb │ ├── molecular.ipynb │ └── robust.ipynb ├── Makefile ├── README.rst ├── make.bat ├── requirements.txt └── source │ ├── _static │ ├── 2d_branin_minimal_code.png │ └── atlas_logo.png │ ├── apidoc │ └── atlas.rst │ ├── classes │ ├── acquisition_functions │ │ └── index.rst │ ├── acquisition_optimizers │ │ └── index.rst │ ├── gps │ │ └── index.rst │ ├── known_constraints.rst │ └── planners │ │ ├── gp_planner.rst │ │ └── index.rst │ ├── conf.py │ ├── credits.rst │ ├── documentation.rst │ ├── examples │ ├── index.rst │ └── notebooks │ │ ├── multi_fidelity.ipynb │ │ ├── multi_obj.ipynb │ │ ├── single_obj.ipynb │ │ └── unknown_constraints.ipynb │ ├── index.rst │ ├── install.rst │ ├── overview.rst │ └── support.rst ├── examples ├── asynchronous_execution │ ├── README.md │ ├── clear_files.py │ ├── dump │ │ └── __dummy.txt │ ├── measurement.py │ ├── pickup │ │ └── __dummy.txt │ └── run_opt.py ├── electrochem_demo │ ├── cv_subplots_good.png │ ├── data.csv │ ├── data.tar.xz │ ├── data │ │ ├── 373241e8-1ab7-11ee-884e-d83add0cd5a8.csv │ │ ├── 3c81828c-1ab5-11ee-884e-d83add0cd5a8.csv │ │ ├── 44d43a34-1ae6-11ee-884e-d83add0cd5a8.csv │ │ ├── 4bef2312-1ae4-11ee-884e-d83add0cd5a8.csv │ │ ├── 5300964c-1ae2-11ee-884e-d83add0cd5a8.csv │ │ ├── 59808440-1aa7-11ee-800c-d83add0cd5a8.csv │ │ ├── 5a4f12c2-1ae0-11ee-884e-d83add0cd5a8.csv │ │ ├── 6194240c-1ade-11ee-884e-d83add0cd5a8.csv │ │ ├── 68fa8102-1adc-11ee-884e-d83add0cd5a8.csv │ │ ├── 6c251e0a-1aa5-11ee-800c-d83add0cd5a8.csv │ │ ├── 707b5fb6-1ada-11ee-884e-d83add0cd5a8.csv │ │ ├── 77adc640-1ad8-11ee-884e-d83add0cd5a8.csv │ │ ├── 7a1e5450-1ab3-11ee-884e-d83add0cd5a8.csv │ │ ├── 7f3c59b4-1ad6-11ee-884e-d83add0cd5a8.csv │ │ ├── 86cef21a-1ad4-11ee-884e-d83add0cd5a8.csv │ │ ├── 8dde80ea-1ad2-11ee-884e-d83add0cd5a8.csv │ │ ├── 95a99b9a-1ad0-11ee-884e-d83add0cd5a8.csv │ │ ├── 97478670-1ab1-11ee-884e-d83add0cd5a8.csv │ │ ├── 9d595710-1ace-11ee-884e-d83add0cd5a8.csv │ │ ├── 9f35117e-1aaf-11ee-884e-d83add0cd5a8.csv │ │ ├── a52a8588-1acc-11ee-884e-d83add0cd5a8.csv │ │ ├── ad68958e-1aca-11ee-884e-d83add0cd5a8.csv │ │ ├── b28f9372-1aad-11ee-884e-d83add0cd5a8.csv │ │ ├── b4bbea36-1ac8-11ee-884e-d83add0cd5a8.csv │ │ ├── bc4e7d74-1ac6-11ee-884e-d83add0cd5a8.csv │ │ ├── c3c770bc-1ac4-11ee-884e-d83add0cd5a8.csv │ │ ├── c98ea6b0-1abe-11ee-884e-d83add0cd5a8.csv │ │ ├── ca7a1d2c-1abc-11ee-884e-d83add0cd5a8.csv │ │ ├── caf5e7d0-1ac2-11ee-884e-d83add0cd5a8.csv │ │ ├── cb6612aa-1ac0-11ee-884e-d83add0cd5a8.csv │ │ ├── cdce2768-1aba-11ee-884e-d83add0cd5a8.csv │ │ ├── d302de38-1ab8-11ee-884e-d83add0cd5a8.csv │ │ ├── f779882a-1aa9-11ee-925d-d83add0cd5a8.csv │ │ ├── pretty_plotter.py │ │ └── sel │ │ │ ├── 5300964c-1ae2-11ee-884e-d83add0cd5a8.svg │ │ │ └── 77adc640-1ad8-11ee-884e-d83add0cd5a8.svg │ ├── electrochem_atlas_trace.png │ ├── figures │ │ ├── current_y_label.png │ │ ├── cv_plot_1.png │ │ ├── cv_plot_2.png │ │ ├── electochem_2.png │ │ ├── electochem_3.png │ │ ├── electrochem_atlas_trace.png │ │ ├── electrochem_concept.png │ │ └── voltage_x_label.png │ ├── jul4_echem │ │ ├── 0.pkl │ │ ├── 1.pkl │ │ ├── 10.pkl │ │ ├── 11.pkl │ │ ├── 12.pkl │ │ ├── 13.pkl │ │ ├── 14.pkl │ │ ├── 15.pkl │ │ ├── 16.pkl │ │ ├── 17.pkl │ │ ├── 18.pkl │ │ ├── 19.pkl │ │ ├── 2.pkl │ │ ├── 20.pkl │ │ ├── 21.pkl │ │ ├── 22.pkl │ │ ├── 23.pkl │ │ ├── 24.pkl │ │ ├── 25.pkl │ │ ├── 26.pkl │ │ ├── 27.pkl │ │ ├── 28.pkl │ │ ├── 29.pkl │ │ ├── 3.pkl │ │ ├── 30.pkl │ │ ├── 4.pkl │ │ ├── 5.pkl │ │ ├── 6.pkl │ │ ├── 7.pkl │ │ ├── 8.pkl │ │ └── 9.pkl │ ├── plot_analysis.ipynb │ └── pretty_plotter.py ├── general_params │ ├── __OLD_RES_ │ │ ├── full_obj_results.pkl │ │ └── general_results.pkl │ ├── analysis.ipynb │ ├── full_obj_results.pkl │ ├── general_params_suzuki_results.png │ ├── general_results.pkl │ ├── general_swap_results.pkl │ ├── run_full_obj.py │ ├── run_general.py │ ├── run_general_swap.py │ ├── submit_full_obj.sh │ ├── submit_general.sh │ └── submit_general_swap.sh ├── meta_learning │ ├── ae_source_tasks │ │ ├── best_vals_buchwald_ae.pkl │ │ ├── source_tasks_a.pkl │ │ ├── source_tasks_b.pkl │ │ ├── source_tasks_c.pkl │ │ ├── source_tasks_d.pkl │ │ └── source_tasks_e.pkl │ ├── all_15_source_tasks │ │ ├── main_df.pkl │ │ ├── run_dkt.py │ │ └── tasks_aryl_one_hot.pkl │ ├── analysis.ipynb │ ├── bo_target_c_results.pkl │ ├── bo_target_d_results.pkl │ ├── bo_target_e_results.pkl │ ├── dkt_target_c_results.pkl │ ├── dkt_target_d_results.pkl │ ├── dkt_target_e_results.pkl │ ├── meta_learning_buchwald_traces.png │ ├── rgpe_target_c_results.pkl │ ├── rgpe_target_d_results.pkl │ ├── rgpe_target_e_results.pkl │ ├── run_bo.py │ ├── run_dkt.py │ ├── run_rgpe.py │ ├── submit_bo_c.sh │ ├── submit_bo_d.sh │ ├── submit_bo_e.sh │ ├── submit_dkt_c.sh │ ├── submit_dkt_d.sh │ ├── submit_dkt_e.sh │ ├── submit_rgpe_c.sh │ ├── submit_rgpe_d.sh │ └── submit_rgpe_e.sh ├── minimal_code_paper │ ├── 2d_branin_minimal_code.png │ ├── atlas_bo_concept.png │ ├── concept_fig_campaign_good.pkl │ ├── plot_results.ipynb │ ├── results.pkl │ └── run.py ├── multi_fidelity │ ├── 1d_cont_multi_fidelity.ipynb │ ├── notebooks │ │ ├── 1d_cont_multi_fidelity.ipynb │ │ ├── bo_cat_results.pkl │ │ ├── bo_cont_high_results.pkl │ │ ├── bo_results.pkl │ │ ├── mf_cat_results.pkl │ │ ├── mf_cont_high_results.pkl │ │ └── mf_results.pkl │ ├── perovskites │ │ ├── analysis.ipynb │ │ ├── high_fidelity_results_w_desc.pkl │ │ ├── high_fidelity_results_wo_desc.pkl │ │ ├── lookup │ │ │ ├── anions.json │ │ │ ├── cations.json │ │ │ ├── lookup_table.pkl │ │ │ └── organics.json │ │ ├── mf_results.pkl │ │ ├── run_high_fidelity_w_desc.py │ │ ├── run_high_fidelity_wo_desc.py │ │ ├── run_multi_fidelity.py │ │ ├── run_single_fidelity.py │ │ ├── sf_results.pkl │ │ └── test_multi_fidelity.ipynb │ └── schwefel_6d │ │ ├── bo_cont_high_results.pkl │ │ ├── mf_cont_high_results.pkl │ │ ├── run_bo.py │ │ ├── run_mf.py │ │ ├── submit_bo.sh │ │ └── submit_mf.sh ├── multi_objective │ ├── multi_objective_dye_lasers.png │ ├── plot_results.ipynb │ ├── results_moo_gp.pkl │ ├── results_moo_random.pkl │ ├── run_moo.py │ └── submit_moo.sh ├── pymoo │ └── test_pymoo.ipynb └── unknown_constraints │ ├── constrained_braninconstr.png │ ├── plot_results.ipynb │ ├── results_fca-0.2.pkl │ ├── results_fca-0.5.pkl │ ├── results_fia-0.5.pkl │ ├── results_fia-1.pkl │ ├── results_fia-2.pkl │ ├── results_fwa.pkl │ ├── results_naive-0.pkl │ └── run.py ├── pyproject.toml ├── requirements.txt ├── setup.cfg ├── setup.py ├── src └── atlas │ ├── __init__.py │ ├── _version.py │ ├── acquisition_functions │ ├── __init__.py │ ├── acqf_utils.py │ └── acqfs.py │ ├── acquisition_optimizers │ ├── __init__.py │ ├── base_optimizer.py │ ├── genetic_optimizer.py │ ├── gradient_optimizer.py │ └── pymoo_optimizer.py │ ├── base │ ├── __init__.py │ └── base.py │ ├── gps │ ├── __init__.py │ ├── gps.py │ └── kernels.py │ ├── known_constraints │ ├── __init__.py │ └── known_constraints.py │ ├── networks │ ├── __init__.py │ └── dkt │ │ ├── __init__.py │ │ └── dkt.py │ ├── objects │ ├── __init__.py │ └── abstract_object.py │ ├── optimizers │ ├── __init__.py │ └── adam.py │ ├── params │ ├── __init__.py │ └── params.py │ ├── planners │ ├── __init__.py │ ├── dkt │ │ ├── __init__.py │ │ └── planner.py │ ├── gp │ │ ├── __init__.py │ │ └── planner.py │ ├── multi_fidelity │ │ ├── __init__.py │ │ └── planner.py │ └── rgpe │ │ ├── __init__.py │ │ └── planner.py │ ├── sample_selector │ ├── __init__.py │ └── sample_selector.py │ ├── unknown_constraints │ ├── __init__.py │ ├── benchmark_functions.py │ └── unknown_constraints.py │ └── utils │ ├── __init__.py │ ├── golem_utils.py │ ├── logger.py │ ├── network_utils.py │ ├── planner_utils.py │ ├── source_tasks.py │ └── synthetic_data.py ├── static ├── 2d_branin_minimal_code.png ├── async_opt_demo_fig.png ├── atlas_logo.png └── synthetic_general_conditions_gradient.png ├── tests ├── __TMP_test_dkt.py ├── __TMP_test_general_params.py ├── __TMP_test_get_surrogate.py ├── __TMP_test_golem.py ├── __TMP_test_init_design.py ├── __TMP_test_known_constraints.py ├── __TMP_test_molecular_gp.py ├── __TMP_test_multi_fidelity.py ├── __TMP_test_multi_obj.py ├── __TMP_test_rgpe.py ├── __TMP_test_single_obj.py ├── __TMP_test_unknown_constraints.py ├── asynchronous_execution │ └── __TMP_test_asynchronous.py ├── data │ ├── __init__.py │ ├── delaney.csv │ └── delaney_features_mfp.npz ├── problem_generator.py ├── test_dummy.py └── test_params.py ├── unset_node_options.sh └── versioneer.py /.circleci/config.yml: -------------------------------------------------------------------------------- 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