├── .gitattributes ├── .github └── workflows │ └── auto_tests.yml ├── .gitignore ├── .readthedocs.yaml ├── LICENSE.md ├── README.rst ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── _images │ ├── bo │ │ ├── hvi.svg │ │ └── weighted_sum.svg │ └── user │ │ ├── active_learning_framework.svg │ │ └── workflow.svg │ ├── _static │ └── css │ │ └── modify.css │ ├── api │ ├── bo.rst │ ├── doe.rst │ ├── io.rst │ ├── parameter.rst │ ├── plotting.rst │ └── utils.rst │ ├── appendix │ ├── cite.rst │ ├── glossary.rst │ └── publications.rst │ ├── bo │ ├── bo_applications.rst │ └── bo_intro.rst │ ├── conf.py │ ├── etc │ ├── about.rst │ └── acknowledgements.rst │ ├── examples │ ├── 01_simple_1d.ipynb │ ├── 02_sin_1d.ipynb │ ├── 03_LH_mechanism.ipynb │ ├── 04_NDC_catalyst.ipynb │ ├── 05_PFR_yield.ipynb │ ├── 06_ellipse_MOO.ipynb │ ├── 07_PFR_MOO.ipynb │ ├── 08_Stub_tuner.ipynb │ ├── 09_Stub_tuner_MOO.ipynb │ ├── 10_PFR_mixed_type_inputs.ipynb │ ├── 11_PFR_EHVI_MOO.ipynb │ ├── 12_PFR_yield_extension.ipynb │ ├── 13_Using_Ax.ipynb │ └── _images │ │ ├── 01.png │ │ ├── 02.png │ │ ├── 03.png │ │ ├── 04.png │ │ ├── 05.png │ │ ├── 06.png │ │ ├── 07.png │ │ ├── 08.png │ │ ├── 09.png │ │ ├── 10.png │ │ ├── 11.png │ │ ├── 12.png │ │ └── 13.png │ ├── includeme.rst │ ├── index.rst │ ├── logos │ ├── nextorch_logo_1.eps │ ├── nextorch_logo_1.png │ ├── nextorch_logo_2.eps │ ├── nextorch_logo_2.png │ ├── nextorch_logo_doc.png │ └── x_icon.ico │ └── user │ ├── ax.rst │ ├── botorch.rst │ ├── data.rst │ ├── doe.rst │ ├── examples.rst │ ├── experiment.rst │ ├── installation.rst │ ├── introduction.rst │ ├── io.rst │ ├── overview.rst │ ├── parameter.rst │ ├── templates.rst │ └── visualization.rst ├── examples ├── NDC_catalyst │ ├── __init__.py │ ├── structure_data.csv │ ├── synthesis_data.csv │ └── synthesis_data.xlsx ├── PFR │ ├── __init__.py │ └── fructose_pfr_model_function.py ├── Stub_tuner │ ├── __init__.py │ ├── comsol_example.java │ └── comsol_moo_example.java ├── notebooks │ ├── 01_simple_1d.ipynb │ ├── 02_sin_1d.ipynb │ ├── 03_LH_mechanism.ipynb │ ├── 04_NDC_catalyst.ipynb │ ├── 05_PFR_yield.ipynb │ ├── 06_ellipse_MOO.ipynb │ ├── 07_PFR_MOO.ipynb │ ├── 08_Stub_tuner.ipynb │ ├── 09_Stub_tuner_MOO.ipynb │ ├── 10_PFR_mixed_type_inputs.ipynb │ ├── 11_PFR_EHVI_MOO.ipynb │ ├── 12_PFR_yield_extension.ipynb │ ├── 13_Using_Ax.ipynb │ ├── PFR_yield_bb │ │ ├── heatmap_Y_02_i_0.png │ │ ├── sampling_3d_comparison_slice_y.png │ │ └── surface_Y_02_i_0.png │ ├── PFR_yield_cc │ │ ├── heatmap_Y_02_i_0.png │ │ ├── sampling_3d_comparison_slice_y.png │ │ └── surface_Y_02_i_0.png │ └── PFR_yield_sobol │ │ ├── heatmap_Y_02_i_0.png │ │ ├── sampling_3d_comparison_slice_y.png │ │ └── surface_Y_02_i_0.png └── templates │ ├── HAA_experiments_initial.py │ ├── README.md │ ├── template_active_learning_iterations.py │ └── template_initial_doe.py ├── nextorch ├── __init__.py ├── bo.py ├── doe.py ├── io.py ├── parameter.py ├── plotting.py ├── test │ ├── __init__.py │ ├── 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