edbo
Experimental Design via Bayesian Optimization
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최종 버전 다운로드 (.zip)- acq_func.rst.txt
- bro.rst.txt
- index.rst.txt
- init_scheme.rst.txt
- models.rst.txt
- modules.rst.txt
- objective.rst.txt
- fontawesome-webfont.eot
- fontawesome-webfont.svg
- fontawesome-webfont.ttf
- fontawesome-webfont.woff
- fontawesome-webfont.woff2
- lato-bold-italic.woff
- lato-bold-italic.woff2
- lato-bold.woff
- lato-bold.woff2
- lato-normal-italic.woff
- lato-normal-italic.woff2
- lato-normal.woff
- lato-normal.woff2
- Roboto-Slab-Bold.woff
- Roboto-Slab-Bold.woff2
- Roboto-Slab-Regular.woff
- Roboto-Slab-Regular.woff2
- badge_only.css
- theme.css
- lato-bold.eot
- lato-bold.ttf
- lato-bold.woff
- lato-bold.woff2
- lato-bolditalic.eot
- lato-bolditalic.ttf
- lato-bolditalic.woff
- lato-bolditalic.woff2
- lato-italic.eot
- lato-italic.ttf
- lato-italic.woff
- lato-italic.woff2
- lato-regular.eot
- lato-regular.ttf
- lato-regular.woff
- lato-regular.woff2
- roboto-slab-v7-bold.eot
- roboto-slab-v7-bold.ttf
- roboto-slab-v7-bold.woff
- roboto-slab-v7-bold.woff2
- roboto-slab-v7-regular.eot
- roboto-slab-v7-regular.ttf
- roboto-slab-v7-regular.woff
- roboto-slab-v7-regular.woff2
- fontawesome-webfont.eot
- fontawesome-webfont.svg
- fontawesome-webfont.ttf
- fontawesome-webfont.woff
- fontawesome-webfont.woff2
- FontAwesome.otf
- Inconsolata-Bold.ttf
- Inconsolata-Regular.ttf
- Inconsolata.ttf
- lato-bold-italic.woff
- lato-bold-italic.woff2
- Lato-Bold.ttf
- lato-bold.woff
- lato-bold.woff2
- lato-normal-italic.woff
- lato-normal-italic.woff2
- lato-normal.woff
- lato-normal.woff2
- Lato-Regular.ttf
- Roboto-Slab-Bold.woff
- Roboto-Slab-Bold.woff2
- Roboto-Slab-Light.woff
- Roboto-Slab-Light.woff2
- Roboto-Slab-Regular.woff
- Roboto-Slab-Regular.woff2
- Roboto-Slab-Thin.woff
- Roboto-Slab-Thin.woff2
- RobotoSlab-Bold.ttf
- RobotoSlab-Regular.ttf
- badge_only.js
- html5shiv-printshiv.min.js
- html5shiv.min.js
- modernizr.min.js
- theme.js
- basic.css
- doctools.js
- documentation_options.js
- file.png
- jquery-3.4.1.js
- jquery-3.5.1.js
- jquery.js
- language_data.js
- minus.png
- plus.png
- pygments.css
- searchtools.js
- underscore-1.3.1.js
- underscore.js
- acq_func.doctree
- bro.doctree
- index.doctree
- init_scheme.doctree
- models.doctree
- modules.doctree
- objective.doctree
- acq_func.doctree
- bro.doctree
- environment.pickle
- index.doctree
- init_scheme.doctree
- models.doctree
- modules.doctree
- objective.doctree
- acq_func.rst.txt
- bro.rst.txt
- index.rst.txt
- init_scheme.rst.txt
- models.rst.txt
- modules.rst.txt
- objective.rst.txt
- badge_only.css
- theme.css
- lato-bold.eot
- lato-bold.ttf
- lato-bold.woff
- lato-bold.woff2
- lato-bolditalic.eot
- lato-bolditalic.ttf
- lato-bolditalic.woff
- lato-bolditalic.woff2
- lato-italic.eot
- lato-italic.ttf
- lato-italic.woff
- lato-italic.woff2
- lato-regular.eot
- lato-regular.ttf
- lato-regular.woff
- lato-regular.woff2
- roboto-slab-v7-bold.eot
- roboto-slab-v7-bold.ttf
- roboto-slab-v7-bold.woff
- roboto-slab-v7-bold.woff2
- roboto-slab-v7-regular.eot
- roboto-slab-v7-regular.ttf
- roboto-slab-v7-regular.woff
- roboto-slab-v7-regular.woff2
- fontawesome-webfont.eot
- fontawesome-webfont.svg
- fontawesome-webfont.ttf
- fontawesome-webfont.woff
- fontawesome-webfont.woff2
- Inconsolata-Bold.ttf
- Inconsolata-Regular.ttf
- Inconsolata.ttf
- Lato-Bold.ttf
- Lato-Regular.ttf
- RobotoSlab-Bold.ttf
- RobotoSlab-Regular.ttf
- modernizr.min.js
- theme.js
- basic.css
- doctools.js
- documentation_options.js
- file.png
- jquery-3.4.1.js
- jquery.js
- language_data.js
- minus.png
- plus.png
- pygments.css
- searchtools.js
- underscore-1.3.1.js
- underscore.js
- .buildinfo
- acq_func.html
- bro.html
- genindex.html
- index.html
- init_scheme.html
- models.html
- modules.html
- objective.html
- objects.inv
- py-modindex.html
- search.html
- searchindex.js
- acq_func.rst
- bro.rst
- conf.py
- index.rst
- init_scheme.rst
- models.rst
- modules.rst
- objective.rst
- make.bat
- Makefile
- .buildinfo
- .nojekyll
- acq_func.html
- bro.html
- genindex.html
- index.html
- init_scheme.html
- models.html
- modules.html
- objective.html
- objects.inv
- py-modindex.html
- search.html
- searchindex.js
- __init__.py
- acq_func.py
- base_models.py
- bro.py
- chem_utils.py
- encode.py
- feature_selection.py
- feature_utils.py
- init_scheme.py
- math_utils.py
- models.py
- objective.py
- opt_utils.py
- pd_utils.py
- plot_utils.py
- torch_utils.py
- utils.py
- base-list.csv
- solvent-list.csv
- sulfonylfluoride-list.csv
- base_boltzmann_dft.csv
- base_conformers_dft.csv
- solvent_dft.csv
- sulfonyl_fluoride_boltzmann_dft.csv
- sulfonyl_fluoride_conformers_dft.csv
- init.csv
- round0.csv
- round1.csv
- round2.csv
- round3.csv
- round4.csv
- round5.csv
- round6.csv
- round7.csv
- round8.csv
- optimization.ipynb
- additive_dft.csv
- additive_mordred.csv
- additive_ohe.csv
- aryl_halide_dft.csv
- aryl_halide_mordred.csv
- aryl_halide_ohe.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- experiment_index.csv
- ligand-Pd(0)_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- science_dft.csv
- science_experiment_index.csv
- base-list.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- experiment_index.csv
- ligand-boltzmann_dft.csv
- ligand-conformers_dft.csv
- ligand-list.csv
- ligand-random_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- solvent-list.csv
- solvent_dft.csv
- solvent_mordred.csv
- solvent_ohe.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- experiment_index.csv
- ligand-boltzmann_dft.csv
- ligand-conformers_dft.csv
- ligand-random_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- solvent_dft.csv
- solvent_mordred.csv
- solvent_ohe.csv
- ligands.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- electrophile_dft.csv
- electrophile_mordred.csv
- electrophile_ohe.csv
- experiment_index.csv
- ligand-boltzmann_dft.csv
- ligand-conformers_dft.csv
- ligand-random_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- nucleophile_dft.csv
- nucleophile_mordred.csv
- nucleophile_ohe.csv
- solvent_dft.csv
- solvent_mordred.csv
- solvent_ohe.csv
- amination_d-optimal.csv
- generator.R
- suzuki_d-optimal.csv
- data_loader.py
- DOE.py
- doe_initialization.ipynb
- azadicarboxylate-list.csv
- phosphine-list.csv
- solvent-list.csv
- azadicarboxylate_boltzmann_dft.csv
- azadicarboxylate_conformers_dft.csv
- phosphine_boltzmann_dft.csv
- phosphine_conformers_dft.csv
- solvent_dft.csv
- init.csv
- round0.csv
- round1.csv
- round2.csv
- optimization.ipynb
- additive_dft.csv
- additive_mordred.csv
- additive_ohe.csv
- aryl_halide_dft.csv
- aryl_halide_mordred.csv
- aryl_halide_ohe.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- experiment_index.csv
- ligand-Pd(0)_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- science_dft.csv
- science_experiment_index.csv
- base-list.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- experiment_index.csv
- ligand-boltzmann_dft.csv
- ligand-conformers_dft.csv
- ligand-list.csv
- ligand-random_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- solvent-list.csv
- solvent_dft.csv
- solvent_mordred.csv
- solvent_ohe.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- experiment_index.csv
- ligand-boltzmann_dft.csv
- ligand-conformers_dft.csv
- ligand-random_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- solvent_dft.csv
- solvent_mordred.csv
- solvent_ohe.csv
- ligands.csv
- base_dft.csv
- base_mordred.csv
- base_ohe.csv
- electrophile_dft.csv
- electrophile_mordred.csv
- electrophile_ohe.csv
- experiment_index.csv
- ligand-boltzmann_dft.csv
- ligand-conformers_dft.csv
- ligand-random_dft.csv
- ligand_mordred.csv
- ligand_ohe.csv
- nucleophile_dft.csv
- nucleophile_mordred.csv
- nucleophile_ohe.csv
- solvent_dft.csv
- solvent_mordred.csv
- solvent_ohe.csv
- arylation_bo_results_GP-EI_bs=5.csv
- arylation_game_summary.csv
- data_loader.py
- edbo_demo_and_simulations.ipynb
- 1d_test.py
- 1d_test_fast.py
- 1d_test_GPU.py
- acquisition_functions_gp.py
- acquisition_functions_rf.py
- autobuild_objective.py
- basic_tests.sh
- init_methods_autobuilt.py
- ligands.csv
- pickle_test.py
- plotting_bo_express.py
- README.md
- simulate_BO.py
- simulate_BO_express.py
- test_test.py
- LICENSE
- LICENSE.txt
- README.md
- setup.cfg
- setup.py
// repository documentation
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