.gitignore
.pre-commit-config.yaml
CONTRIBUTING.md
LICENSE
README.md
mkdocs.yaml
pyproject.toml
.github/PULL_REQUEST_TEMPLATE.md
.github/ISSUE_TEMPLATE/bug_report.yml
.github/ISSUE_TEMPLATE/config.yml
.github/ISSUE_TEMPLATE/feature_request.yml
.github/workflows/docs-build.yaml
.github/workflows/docs.yaml
.github/workflows/lint.yaml
.github/workflows/publish.yaml
.github/workflows/test.yaml
bofire/__init__.py
bofire/version.py
bofire.egg-info/PKG-INFO
bofire.egg-info/SOURCES.txt
bofire.egg-info/dependency_links.txt
bofire.egg-info/requires.txt
bofire.egg-info/top_level.txt
bofire/benchmarks/LookupTableBenchmark.py
bofire/benchmarks/__init__.py
bofire/benchmarks/api.py
bofire/benchmarks/aspen_benchmark.py
bofire/benchmarks/benchmark.py
bofire/benchmarks/detergent.py
bofire/benchmarks/hyperopt.py
bofire/benchmarks/multi.py
bofire/benchmarks/single.py
bofire/benchmarks/data/__init__.py
bofire/benchmarks/data/aniline_cn_crosscoupling.py
bofire/benchmarks/data/photoswitches.py
bofire/data_models/__init__.py
bofire/data_models/api.py
bofire/data_models/base.py
bofire/data_models/enum.py
bofire/data_models/filters.py
bofire/data_models/types.py
bofire/data_models/unions.py
bofire/data_models/acquisition_functions/__init__.py
bofire/data_models/acquisition_functions/acquisition_function.py
bofire/data_models/acquisition_functions/api.py
bofire/data_models/constraints/__init__.py
bofire/data_models/constraints/api.py
bofire/data_models/constraints/categorical.py
bofire/data_models/constraints/constraint.py
bofire/data_models/constraints/interpoint.py
bofire/data_models/constraints/linear.py
bofire/data_models/constraints/nchoosek.py
bofire/data_models/constraints/nonlinear.py
bofire/data_models/constraints/product.py
bofire/data_models/dataframes/__init__.py
bofire/data_models/dataframes/api.py
bofire/data_models/dataframes/dataframes.py
bofire/data_models/domain/__init__.py
bofire/data_models/domain/api.py
bofire/data_models/domain/constraints.py
bofire/data_models/domain/domain.py
bofire/data_models/domain/features.py
bofire/data_models/features/__init__.py
bofire/data_models/features/api.py
bofire/data_models/features/categorical.py
bofire/data_models/features/continuous.py
bofire/data_models/features/descriptor.py
bofire/data_models/features/discrete.py
bofire/data_models/features/feature.py
bofire/data_models/features/molecular.py
bofire/data_models/features/numerical.py
bofire/data_models/features/task.py
bofire/data_models/kernels/__init__.py
bofire/data_models/kernels/aggregation.py
bofire/data_models/kernels/api.py
bofire/data_models/kernels/categorical.py
bofire/data_models/kernels/continuous.py
bofire/data_models/kernels/kernel.py
bofire/data_models/kernels/molecular.py
bofire/data_models/kernels/shape.py
bofire/data_models/molfeatures/__init__.py
bofire/data_models/molfeatures/api.py
bofire/data_models/molfeatures/molfeatures.py
bofire/data_models/molfeatures/names.py
bofire/data_models/objectives/__init__.py
bofire/data_models/objectives/api.py
bofire/data_models/objectives/categorical.py
bofire/data_models/objectives/desirabilities.py
bofire/data_models/objectives/identity.py
bofire/data_models/objectives/objective.py
bofire/data_models/objectives/sigmoid.py
bofire/data_models/objectives/target.py
bofire/data_models/outlier_detection/__init__.py
bofire/data_models/outlier_detection/api.py
bofire/data_models/outlier_detection/outlier_detection.py
bofire/data_models/outlier_detection/outlier_detections.py
bofire/data_models/priors/__init__.py
bofire/data_models/priors/api.py
bofire/data_models/priors/gamma.py
bofire/data_models/priors/lkj.py
bofire/data_models/priors/normal.py
bofire/data_models/priors/prior.py
bofire/data_models/strategies/__init__.py
bofire/data_models/strategies/actual_strategy_type.py
bofire/data_models/strategies/api.py
bofire/data_models/strategies/doe.py
bofire/data_models/strategies/factorial.py
bofire/data_models/strategies/fractional_factorial.py
bofire/data_models/strategies/meta_strategy_type.py
bofire/data_models/strategies/random.py
bofire/data_models/strategies/shortest_path.py
bofire/data_models/strategies/strategy.py
bofire/data_models/strategies/predictives/__init__.py
bofire/data_models/strategies/predictives/acqf_optimization.py
bofire/data_models/strategies/predictives/active_learning.py
bofire/data_models/strategies/predictives/botorch.py
bofire/data_models/strategies/predictives/enting.py
bofire/data_models/strategies/predictives/mobo.py
bofire/data_models/strategies/predictives/multi_fidelity.py
bofire/data_models/strategies/predictives/multiobjective.py
bofire/data_models/strategies/predictives/predictive.py
bofire/data_models/strategies/predictives/qparego.py
bofire/data_models/strategies/predictives/sobo.py
bofire/data_models/strategies/stepwise/__init__.py
bofire/data_models/strategies/stepwise/conditions.py
bofire/data_models/strategies/stepwise/stepwise.py
bofire/data_models/surrogates/__init__.py
bofire/data_models/surrogates/api.py
bofire/data_models/surrogates/bnn.py
bofire/data_models/surrogates/botorch.py
bofire/data_models/surrogates/botorch_surrogates.py
bofire/data_models/surrogates/deterministic.py
bofire/data_models/surrogates/empirical.py
bofire/data_models/surrogates/fully_bayesian.py
bofire/data_models/surrogates/linear.py
bofire/data_models/surrogates/mixed_single_task_gp.py
bofire/data_models/surrogates/mixed_tanimoto_gp.py
bofire/data_models/surrogates/mlp.py
bofire/data_models/surrogates/multi_task_gp.py
bofire/data_models/surrogates/polynomial.py
bofire/data_models/surrogates/random_forest.py
bofire/data_models/surrogates/scaler.py
bofire/data_models/surrogates/shape.py
bofire/data_models/surrogates/single_task_gp.py
bofire/data_models/surrogates/surrogate.py
bofire/data_models/surrogates/tanimoto_gp.py
bofire/data_models/surrogates/trainable.py
bofire/data_models/surrogates/trainable_botorch.py
bofire/data_models/surrogates/xgb.py
bofire/data_models/transforms/__init__.py
bofire/data_models/transforms/api.py
bofire/data_models/transforms/drop_data.py
bofire/data_models/transforms/manipulate_data.py
bofire/data_models/transforms/transform.py
bofire/kernels/__init__.py
bofire/kernels/aggregation.py
bofire/kernels/api.py
bofire/kernels/categorical.py
bofire/kernels/mapper.py
bofire/kernels/shape.py
bofire/kernels/fingerprint_kernels/base_fingerprint_kernel.py
bofire/kernels/fingerprint_kernels/tanimoto_kernel.py
bofire/music/bofire_theme.mp3
bofire/outlier_detection/__init__.py
bofire/outlier_detection/api.py
bofire/outlier_detection/mapper.py
bofire/outlier_detection/outlier_detection.py
bofire/outlier_detection/outlier_detections.py
bofire/plot/__init__.py
bofire/plot/api.py
bofire/plot/cv_folds.py
bofire/plot/duplicates.py
bofire/plot/feature_importance.py
bofire/plot/gp_slice.py
bofire/plot/objective.py
bofire/plot/prior.py
bofire/priors/__init__.py
bofire/priors/api.py
bofire/priors/mapper.py
bofire/runners/__init__.py
bofire/runners/api.py
bofire/runners/hyperoptimize.py
bofire/runners/run.py
bofire/strategies/__init__.py
bofire/strategies/api.py
bofire/strategies/doe_strategy.py
bofire/strategies/factorial.py
bofire/strategies/fractional_factorial.py
bofire/strategies/mapper.py
bofire/strategies/mapper_actual.py
bofire/strategies/mapper_meta.py
bofire/strategies/random.py
bofire/strategies/shortest_path.py
bofire/strategies/strategy.py
bofire/strategies/data_models/__init__.py
bofire/strategies/data_models/candidate.py
bofire/strategies/data_models/values.py
bofire/strategies/doe/__init__.py
bofire/strategies/doe/design.py
bofire/strategies/doe/doe_problem.py
bofire/strategies/doe/objective.py
bofire/strategies/doe/objective_base.py
bofire/strategies/doe/transform.py
bofire/strategies/doe/utils.py
bofire/strategies/doe/utils_categorical_discrete.py
bofire/strategies/predictives/__init__.py
bofire/strategies/predictives/acqf_optimization.py
bofire/strategies/predictives/active_learning.py
bofire/strategies/predictives/botorch.py
bofire/strategies/predictives/enting.py
bofire/strategies/predictives/mobo.py
bofire/strategies/predictives/multi_fidelity.py
bofire/strategies/predictives/predictive.py
bofire/strategies/predictives/qparego.py
bofire/strategies/predictives/sobo.py
bofire/strategies/predictives/utils.py
bofire/strategies/stepwise/__init__.py
bofire/strategies/stepwise/stepwise.py
bofire/surrogates/__init__.py
bofire/surrogates/api.py
bofire/surrogates/botorch.py
bofire/surrogates/botorch_surrogates.py
bofire/surrogates/cloudpickle_module.py
bofire/surrogates/deterministic.py
bofire/surrogates/diagnostics.py
bofire/surrogates/empirical.py
bofire/surrogates/feature_importance.py
bofire/surrogates/fully_bayesian.py
bofire/surrogates/mapper.py
bofire/surrogates/mixed_single_task_gp.py
bofire/surrogates/mixed_tanimoto_gp.py
bofire/surrogates/mlp.py
bofire/surrogates/multi_task_gp.py
bofire/surrogates/random_forest.py
bofire/surrogates/shape.py
bofire/surrogates/single_task_gp.py
bofire/surrogates/surrogate.py
bofire/surrogates/trainable.py
bofire/surrogates/utils.py
bofire/surrogates/values.py
bofire/surrogates/xgb.py
bofire/transforms/__init__.py
bofire/transforms/api.py
bofire/transforms/drop_data.py
bofire/transforms/manipulate_data.py
bofire/transforms/transform.py
bofire/utils/__init__.py
bofire/utils/cheminformatics.py
bofire/utils/default_fracfac_generators.py
bofire/utils/doe.py
bofire/utils/multiobjective.py
bofire/utils/naming_conventions.py
bofire/utils/reduce.py
bofire/utils/subdomain.py
bofire/utils/tmpfile.py
bofire/utils/torch_tools.py
docs/CONTRIBUTING.md
docs/basic_examples.ipynb
docs/data_models_functionals.md
docs/design_with_explicit_formula.ipynb
docs/examples.md
docs/fingerprint_bayesopt.ipynb
docs/fractional_factorial.ipynb
docs/getting_started.ipynb
docs/index.md
docs/install.md
docs/multifidelity_bo.ipynb
docs/nchoosek_constraint.ipynb
docs/optimality_criteria.ipynb
docs/reaction_optimization.ipynb
docs/ref-constraints.md
docs/ref-domain.md
docs/ref-features.md
docs/ref-objectives.md
docs/ref-utils.md
docs/userguide_surrogates.md
docs/javascripts/mathjax.js
graphics/logos/bofire-icon.png
graphics/logos/bofire-long.png
graphics/logos/bofire.png
graphics/tutorials/aspen_benchmark_flowsheet.svg
graphics/tutorials/himmelblau.png
graphics/tutorials/himmelblau_optimization.gif
music/bofire_theme.mp3
scripts/run_tutorials.py
tests/__init__.py
tests/conftest.py
tests/test_docs.py
tests/bofire/__init__.py
tests/bofire/conftest.py
tests/bofire/benchmarks/__init__.py
tests/bofire/benchmarks/test_LookupTable_benchmark.py
tests/bofire/benchmarks/test_aspen_benchmark.py
tests/bofire/benchmarks/test_benchmark.py
tests/bofire/benchmarks/test_detergent.py
tests/bofire/benchmarks/test_hyperopt.py
tests/bofire/benchmarks/test_multi.py
tests/bofire/benchmarks/test_single.py
tests/bofire/data_models/__init__.py
tests/bofire/data_models/test_base.py
tests/bofire/data_models/test_filters.py
tests/bofire/data_models/test_invalid.py
tests/bofire/data_models/test_molfeatures.py
tests/bofire/data_models/test_types.py
tests/bofire/data_models/test_unions.py
tests/bofire/data_models/constraints/__init__.py
tests/bofire/data_models/constraints/test_categorical.py
tests/bofire/data_models/constraints/test_constraint_fulfillment.py
tests/bofire/data_models/constraints/test_linear.py
tests/bofire/data_models/constraints/test_nonlinear.py
tests/bofire/data_models/dataframes/__init__.py
tests/bofire/data_models/dataframes/test_dataframes.py
tests/bofire/data_models/domain/__init__.py
tests/bofire/data_models/domain/test_constraints.py
tests/bofire/data_models/domain/test_domain.py
tests/bofire/data_models/domain/test_domain_nchoosek_combinatorics.py
tests/bofire/data_models/domain/test_domain_validators.py
tests/bofire/data_models/domain/test_features.py
tests/bofire/data_models/domain/test_inputs.py
tests/bofire/data_models/domain/test_outputs.py
tests/bofire/data_models/features/__init__.py
tests/bofire/data_models/features/test_categorical.py
tests/bofire/data_models/features/test_continuous.py
tests/bofire/data_models/features/test_descriptor.py
tests/bofire/data_models/features/test_discrete.py
tests/bofire/data_models/features/test_feature.py
tests/bofire/data_models/features/test_molecular.py
tests/bofire/data_models/features/test_task.py
tests/bofire/data_models/serialization/__init__.py
tests/bofire/data_models/serialization/test_deserialization.py
tests/bofire/data_models/serialization/test_schema.py
tests/bofire/data_models/serialization/test_serialization.py
tests/bofire/data_models/specs/__init__.py
tests/bofire/data_models/specs/acquisition_functions.py
tests/bofire/data_models/specs/api.py
tests/bofire/data_models/specs/conditions.py
tests/bofire/data_models/specs/constraints.py
tests/bofire/data_models/specs/constraints_container.py
tests/bofire/data_models/specs/dataframes.py
tests/bofire/data_models/specs/domain.py
tests/bofire/data_models/specs/features.py
tests/bofire/data_models/specs/inputs.py
tests/bofire/data_models/specs/kernels.py
tests/bofire/data_models/specs/local_search_config.py
tests/bofire/data_models/specs/molfeatures.py
tests/bofire/data_models/specs/objectives.py
tests/bofire/data_models/specs/outlier_detection.py
tests/bofire/data_models/specs/outputs.py
tests/bofire/data_models/specs/priors.py
tests/bofire/data_models/specs/specs.py
tests/bofire/data_models/specs/strategies.py
tests/bofire/data_models/specs/surrogates.py
tests/bofire/data_models/specs/transforms.py
tests/bofire/data_models/strategies/__init__.py
tests/bofire/data_models/strategies/predictives/__init__.py
tests/bofire/data_models/strategies/predictives/test_acqf_optimization.py
tests/bofire/data_models/strategies/predictives/test_botorch.py
tests/bofire/data_models/strategies/predictives/test_mobo.py
tests/bofire/kernels/__init__.py
tests/bofire/kernels/test_aggregation.py
tests/bofire/kernels/test_categorical.py
tests/bofire/kernels/test_mapper.py
tests/bofire/outlier_detection/__init__.py
tests/bofire/outlier_detection/test_outlier_detection.py
tests/bofire/plot/test_plot_cv_folds.py
tests/bofire/plot/test_plot_duplicates.py
tests/bofire/plot/test_plot_feature_importance.py
tests/bofire/plot/test_plot_gp_slice.py
tests/bofire/plot/test_plot_objective.py
tests/bofire/plot/test_plot_prior.py
tests/bofire/priors/test_mapper.py
tests/bofire/runners/__init__.py
tests/bofire/runners/test_hyperoptimize.py
tests/bofire/runners/test_run.py
tests/bofire/strategies/__init__.py
tests/bofire/strategies/conftest.py
tests/bofire/strategies/dummy.py
tests/bofire/strategies/specs.py
tests/bofire/strategies/test_active_learning.py
tests/bofire/strategies/test_base.py
tests/bofire/strategies/test_doe.py
tests/bofire/strategies/test_enting.py
tests/bofire/strategies/test_factorial.py
tests/bofire/strategies/test_fractional_factorial.py
tests/bofire/strategies/test_from_data_model.py
tests/bofire/strategies/test_make_strategy.py
tests/bofire/strategies/test_mobo.py
tests/bofire/strategies/test_model_specs_generator.py
tests/bofire/strategies/test_multi_fidelity.py
tests/bofire/strategies/test_multitask.py
tests/bofire/strategies/test_optimizer.py
tests/bofire/strategies/test_qparego.py
tests/bofire/strategies/test_random.py
tests/bofire/strategies/test_shortest_path.py
tests/bofire/strategies/test_sobo.py
tests/bofire/strategies/test_space_filling.py
tests/bofire/strategies/test_strategy.py
tests/bofire/strategies/test_utils.py
tests/bofire/strategies/doe/__init__.py
tests/bofire/strategies/doe/test_design.py
tests/bofire/strategies/doe/test_doe_problem.py
tests/bofire/strategies/doe/test_objective.py
tests/bofire/strategies/doe/test_transform.py
tests/bofire/strategies/doe/test_utils.py
tests/bofire/strategies/doe/test_utils_categorical_discrete.py
tests/bofire/strategies/stepwise/__init__.py
tests/bofire/strategies/stepwise/test_conditions.py
tests/bofire/strategies/stepwise/test_drop_data_transfrom.py
tests/bofire/strategies/stepwise/test_manipulate_data_transform.py
tests/bofire/strategies/stepwise/test_stepwise.py
tests/bofire/surrogates/__init__.py
tests/bofire/surrogates/test_cross_validate.py
tests/bofire/surrogates/test_deterministic.py
tests/bofire/surrogates/test_diagnostics.py
tests/bofire/surrogates/test_feature_importance.py
tests/bofire/surrogates/test_from_data_model.py
tests/bofire/surrogates/test_fully_bayesian.py
tests/bofire/surrogates/test_gps.py
tests/bofire/surrogates/test_linear.py
tests/bofire/surrogates/test_mlp.py
tests/bofire/surrogates/test_multitask_gps.py
tests/bofire/surrogates/test_polynomial.py
tests/bofire/surrogates/test_random_forest.py
tests/bofire/surrogates/test_shape.py
tests/bofire/surrogates/test_surrogates.py
tests/bofire/surrogates/test_tanimoto.py
tests/bofire/surrogates/test_torch_models.py
tests/bofire/surrogates/test_utils.py
tests/bofire/surrogates/test_xgb.py
tests/bofire/utils/test_cheminformatics.py
tests/bofire/utils/test_doe.py
tests/bofire/utils/test_multiobjective.py
tests/bofire/utils/test_naming_conventions.py
tests/bofire/utils/test_reduce.py
tests/bofire/utils/test_torch_tools.py
tutorials/README.md
tutorials/getting_started.ipynb
tutorials/advanced_examples/custom_sobo.ipynb
tutorials/advanced_examples/desirability_objectives.ipynb
tutorials/advanced_examples/genetic_algorithm.ipynb
tutorials/advanced_examples/merging_objectives.ipynb
tutorials/advanced_examples/multifidelity_bo.ipynb
tutorials/advanced_examples/objectives_on_inputs.ipynb
tutorials/advanced_examples/random_forest_in_bofire.ipynb
tutorials/advanced_examples/transfer_learning_bo.ipynb
tutorials/basic_examples/Model_Fitting_and_analysis.ipynb
tutorials/basic_examples/Reaction_Optimization_Example.ipynb
tutorials/basic_examples/Unknown_Constraint_Classification.ipynb
tutorials/basic_examples/basic_terminology.ipynb
tutorials/benchmarks/001-Himmelblau.ipynb
tutorials/benchmarks/002-DTLZ2.ipynb
tutorials/benchmarks/004-Aspen_benchmark.ipynb
tutorials/benchmarks/005-Hartmann_with_nchoosek.ipynb
tutorials/benchmarks/006-30dimBranin.ipynb
tutorials/benchmarks/007-Benchmark_outlier_detection.ipynb
tutorials/benchmarks/008-Himmelblau_with_outliers.ipynb
tutorials/benchmarks/009-Bayesian_optimization_over_molecules.ipynb
tutorials/benchmarks/010-LSRBO.ipynb
tutorials/benchmarks/011-ZDT1.ipynb
tutorials/benchmarks/012-BNH.ipynb
tutorials/benchmarks/013-TNK.ipynb
tutorials/benchmarks/014-ActiveLearning.ipynb
tutorials/doe/basic_examples.ipynb
tutorials/doe/design_with_explicit_formula.ipynb
tutorials/doe/fractional_factorial.ipynb
tutorials/doe/nchoosek_constraint.ipynb
tutorials/doe/optimality_criteria.ipynb
tutorials/serialization/models_serial.ipynb
tutorials/serialization/strategies_serial.ipynb