LICENSE
README.md
setup.cfg
setup.py
bofire/__init__.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/__init__.py
bofire/benchmarks/aspen_benchmark.py
bofire/benchmarks/benchmark.py
bofire/benchmarks/multi.py
bofire/benchmarks/single.py
bofire/benchmarks/data/__init__.py
bofire/benchmarks/data/aniline_cn_crosscoupling.py
bofire/data_models/__init__.py
bofire/data_models/api.py
bofire/data_models/base.py
bofire/data_models/enum.py
bofire/data_models/serialization.py
bofire/data_models/unions.py
bofire/data_models/validated.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/constraint.py
bofire/data_models/constraints/linear.py
bofire/data_models/constraints/nchoosek.py
bofire/data_models/constraints/nonlinear.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/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/objectives/__init__.py
bofire/data_models/objectives/api.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/priors/__init__.py
bofire/data_models/priors/api.py
bofire/data_models/priors/gamma.py
bofire/data_models/priors/normal.py
bofire/data_models/priors/prior.py
bofire/data_models/strategies/__init__.py
bofire/data_models/strategies/api.py
bofire/data_models/strategies/doe.py
bofire/data_models/strategies/random.py
bofire/data_models/strategies/strategy.py
bofire/data_models/strategies/predictives/__init__.py
bofire/data_models/strategies/predictives/botorch.py
bofire/data_models/strategies/predictives/multiobjective.py
bofire/data_models/strategies/predictives/predictive.py
bofire/data_models/strategies/predictives/qehvi.py
bofire/data_models/strategies/predictives/qnehvi.py
bofire/data_models/strategies/predictives/qparego.py
bofire/data_models/strategies/predictives/sobo.py
bofire/data_models/strategies/samplers/__init__.py
bofire/data_models/strategies/samplers/polytope.py
bofire/data_models/strategies/samplers/rejection.py
bofire/data_models/strategies/samplers/sampler.py
bofire/data_models/surrogates/__init__.py
bofire/data_models/surrogates/api.py
bofire/data_models/surrogates/botorch.py
bofire/data_models/surrogates/botorch_surrogates.py
bofire/data_models/surrogates/empirical.py
bofire/data_models/surrogates/fully_bayesian.py
bofire/data_models/surrogates/mixed_single_task_gp.py
bofire/data_models/surrogates/mlp.py
bofire/data_models/surrogates/random_forest.py
bofire/data_models/surrogates/scaler.py
bofire/data_models/surrogates/single_task_gp.py
bofire/data_models/surrogates/surrogate.py
bofire/plot/__init__.py
bofire/plot/api.py
bofire/plot/feature_importance.py
bofire/plot/objective.py
bofire/plot/prior.py
bofire/strategies/__init__.py
bofire/strategies/api.py
bofire/strategies/doe_strategy.py
bofire/strategies/enum.py
bofire/strategies/mapper.py
bofire/strategies/random.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/objective.py
bofire/strategies/doe/utils.py
bofire/strategies/predictives/__init__.py
bofire/strategies/predictives/botorch.py
bofire/strategies/predictives/predictive.py
bofire/strategies/predictives/qehvi.py
bofire/strategies/predictives/qnehvi.py
bofire/strategies/predictives/qparego.py
bofire/strategies/predictives/sobo.py
bofire/strategies/samplers/__init__.py
bofire/strategies/samplers/polytope.py
bofire/strategies/samplers/rejection.py
bofire/strategies/samplers/sampler.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/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/mlp.py
bofire/surrogates/random_forest.py
bofire/surrogates/single_task_gp.py
bofire/surrogates/surrogate.py
bofire/surrogates/trainable.py
bofire/surrogates/values.py
bofire/utils/__init__.py
bofire/utils/cheminformatics.py
bofire/utils/doe.py
bofire/utils/multiobjective.py
bofire/utils/reduce.py
bofire/utils/subdomain.py
bofire/utils/torch_tools.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_aspen_benchmark.py
tests/bofire/benchmarks/test_benchmark.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_constraint_fulfillment.py
tests/bofire/data_models/test_constraints.py
tests/bofire/data_models/test_domain.py
tests/bofire/data_models/test_domain_validators.py
tests/bofire/data_models/test_features.py
tests/bofire/data_models/test_filters.py
tests/bofire/data_models/test_kernels.py
tests/bofire/data_models/test_molecular.py
tests/bofire/data_models/test_nchoosek_combinatorics.py
tests/bofire/data_models/test_numeric.py
tests/bofire/data_models/test_priors.py
tests/bofire/data_models/test_samplers.py
tests/bofire/data_models/test_unions.py
tests/bofire/data_models/test_util.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/constraints.py
tests/bofire/data_models/specs/domain.py
tests/bofire/data_models/specs/features.py
tests/bofire/data_models/specs/kernels.py
tests/bofire/data_models/specs/objectives.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/strategies/__init__.py
tests/bofire/strategies/dummy.py
tests/bofire/strategies/specs.py
tests/bofire/strategies/test_all.py
tests/bofire/strategies/test_ask.py
tests/bofire/strategies/test_base.py
tests/bofire/strategies/test_doe.py
tests/bofire/strategies/test_from_data_model.py
tests/bofire/strategies/test_model_specs_generator.py
tests/bofire/strategies/test_qehvi.py
tests/bofire/strategies/test_qparego.py
tests/bofire/strategies/test_random.py
tests/bofire/strategies/test_sobo.py
tests/bofire/strategies/test_strategy.py
tests/bofire/strategies/doe/__init__.py
tests/bofire/strategies/doe/test_design.py
tests/bofire/strategies/doe/test_objective.py
tests/bofire/strategies/doe/test_utils.py
tests/bofire/surrogates/__init__.py
tests/bofire/surrogates/test_cross_validate.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_mlp.py
tests/bofire/surrogates/test_random_forest.py
tests/bofire/surrogates/test_surrogates.py
tests/bofire/surrogates/test_torch_models.py