Index Symbols | _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y Symbols *fields (baybe.utils.plotting.to_string parameter), [1] *x (baybe.utils.dataframe.to_tensor parameter), [1] _ __init__() (baybe.acquisition.acqfs.ExpectedImprovement method) (baybe.acquisition.acqfs.LogExpectedImprovement method) (baybe.acquisition.acqfs.PosteriorMean method) (baybe.acquisition.acqfs.PosteriorStandardDeviation method) (baybe.acquisition.acqfs.ProbabilityOfImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qProbabilityOfImprovement method) (baybe.acquisition.acqfs.qSimpleRegret method) (baybe.acquisition.acqfs.qThompsonSampling method) (baybe.acquisition.acqfs.qUpperConfidenceBound method) (baybe.acquisition.acqfs.UpperConfidenceBound method) (baybe.acquisition.base.AcquisitionFunction method) (baybe.acquisition.partial.PartialAcquisitionFunction method) (baybe.campaign.Campaign method) (baybe.constraints.base.CardinalityConstraint method) (baybe.constraints.base.Constraint method) (baybe.constraints.base.ContinuousConstraint method) (baybe.constraints.base.ContinuousNonlinearConstraint method) (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.conditions.SubSelectionCondition method) (baybe.constraints.conditions.ThresholdCondition method) (baybe.constraints.continuous.ContinuousCardinalityConstraint method) (baybe.constraints.continuous.ContinuousLinearConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) (baybe.exceptions.DeprecationError method) (baybe.exceptions.EmptySearchSpaceError method) (baybe.exceptions.IncompatibilityError method) (baybe.exceptions.IncompatibleAcquisitionFunctionError method) (baybe.exceptions.IncompatibleSearchSpaceError method) (baybe.exceptions.InvalidSurrogateModelError method) (baybe.exceptions.InvalidTargetValueError method) (baybe.exceptions.ModelNotTrainedError method) (baybe.exceptions.NoMCAcquisitionFunctionError method) (baybe.exceptions.NoRecommendersLeftError method) (baybe.exceptions.NotEnoughPointsLeftError method) (baybe.exceptions.NothingToSimulateError method) (baybe.exceptions.NumericalUnderflowError method) (baybe.exceptions.OptionalImportError method) (baybe.exceptions.UnidentifiedSubclassError method) (baybe.exceptions.UnmatchedAttributeError method) (baybe.exceptions.UnusedObjectWarning method) (baybe.kernels.base.BasicKernel method) (baybe.kernels.base.CompositeKernel method) (baybe.kernels.base.Kernel method) (baybe.kernels.basic.LinearKernel method) (baybe.kernels.basic.MaternKernel method) (baybe.kernels.basic.PeriodicKernel method) (baybe.kernels.basic.PiecewisePolynomialKernel method) (baybe.kernels.basic.PolynomialKernel method) (baybe.kernels.basic.RBFKernel method) (baybe.kernels.basic.RFFKernel method) (baybe.kernels.basic.RQKernel method) (baybe.kernels.composite.AdditiveKernel method) (baybe.kernels.composite.ProductKernel method) (baybe.kernels.composite.ScaleKernel method) (baybe.objectives.base.Objective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.single.SingleTargetObjective method) (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.base.Parameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) (baybe.priors.base.Prior method) (baybe.priors.basic.BetaPrior method) (baybe.priors.basic.GammaPrior method) (baybe.priors.basic.HalfCauchyPrior method) (baybe.priors.basic.HalfNormalPrior method) (baybe.priors.basic.LogNormalPrior method) (baybe.priors.basic.NormalPrior method) (baybe.priors.basic.SmoothedBoxPrior method) (baybe.recommenders.base.RecommenderProtocol method) (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) (baybe.recommenders.naive.NaiveHybridSpaceRecommender method) (baybe.recommenders.pure.base.PureRecommender method) (baybe.recommenders.pure.bayesian.base.BayesianRecommender method) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender method) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender method) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender method) (baybe.searchspace.continuous.SubspaceContinuous method) (baybe.searchspace.core.SearchSpace method) (baybe.searchspace.discrete.MemorySize method) (baybe.searchspace.discrete.SubspaceDiscrete method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.base.SurrogateProtocol method) (baybe.surrogates.custom.CustomONNXSurrogate method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate method) (baybe.surrogates.gaussian_process.kernel_factory.KernelFactory method) (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory method) (baybe.surrogates.gaussian_process.presets.default.DefaultKernelFactory method) (baybe.surrogates.gaussian_process.presets.edbo.EDBOKernelFactory method) (baybe.surrogates.linear.BayesianLinearSurrogate method) (baybe.surrogates.naive.MeanPredictionSurrogate method) (baybe.surrogates.ngboost.NGBoostSurrogate method) (baybe.surrogates.random_forest.RandomForestSurrogate method) (baybe.targets.base.Target method) (baybe.targets.binary.BinaryTarget method) (baybe.targets.numerical.NumericalTarget method) (baybe.utils.basic.classproperty method) (baybe.utils.basic.Dummy method) (baybe.utils.interval.InfiniteIntervalError method) (baybe.utils.interval.Interval method) (baybe.utils.scaling.ColumnTransformer method) __new__() (baybe.exceptions.DeprecationError method) (baybe.exceptions.EmptySearchSpaceError method) (baybe.exceptions.IncompatibilityError method) (baybe.exceptions.IncompatibleAcquisitionFunctionError method) (baybe.exceptions.IncompatibleSearchSpaceError method) (baybe.exceptions.InvalidSurrogateModelError method) (baybe.exceptions.InvalidTargetValueError method) (baybe.exceptions.ModelNotTrainedError method) (baybe.exceptions.NoMCAcquisitionFunctionError method) (baybe.exceptions.NoRecommendersLeftError method) (baybe.exceptions.NotEnoughPointsLeftError method) (baybe.exceptions.NothingToSimulateError method) (baybe.exceptions.NumericalUnderflowError method) (baybe.exceptions.OptionalImportError method) (baybe.exceptions.UnidentifiedSubclassError method) (baybe.exceptions.UnmatchedAttributeError method) (baybe.exceptions.UnusedObjectWarning method) (baybe.parameters.enum.CategoricalEncoding method) (baybe.parameters.enum.CustomEncoding method) (baybe.parameters.enum.SubstanceEncoding method) (baybe.utils.interval.InfiniteIntervalError method) A a (baybe.priors.basic.SmoothedBoxPrior attribute) abbreviation (baybe.acquisition.acqfs.ExpectedImprovement attribute) (baybe.acquisition.acqfs.LogExpectedImprovement attribute) (baybe.acquisition.acqfs.PosteriorMean attribute) (baybe.acquisition.acqfs.PosteriorStandardDeviation attribute) (baybe.acquisition.acqfs.ProbabilityOfImprovement attribute) (baybe.acquisition.acqfs.qExpectedImprovement attribute) (baybe.acquisition.acqfs.qKnowledgeGradient attribute) (baybe.acquisition.acqfs.qLogExpectedImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance attribute) (baybe.acquisition.acqfs.qNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qProbabilityOfImprovement attribute) (baybe.acquisition.acqfs.qSimpleRegret attribute) (baybe.acquisition.acqfs.qThompsonSampling attribute) (baybe.acquisition.acqfs.qUpperConfidenceBound attribute) (baybe.acquisition.acqfs.UpperConfidenceBound attribute) (baybe.acquisition.base.AcquisitionFunction attribute) abstract (baybe.utils.basic.get_baseclasses parameter), [1] (baybe.utils.basic.get_subclasses parameter), [1] acquisition_function (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) acquisition_function_cls (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) AcquisitionFunction (class in baybe.acquisition.base) active_values (baybe.parameters.categorical.TaskParameter attribute) add_fake_measurements() (in module baybe.utils.dataframe) add_measurements() (baybe.campaign.Campaign method) add_noise_to_perturb_degenerate_rows() (in module baybe.utils.dataframe) add_parameter_noise() (in module baybe.utils.dataframe) AdditiveKernel (class in baybe.kernels.composite) affected (baybe.utils.augmentation.df_apply_dependency_augmentation parameter), [1] affected_parameters (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) allow_extra (baybe.objectives.base.Objective.transform parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.transform parameter), [1] (baybe.objectives.single.SingleTargetObjective.transform parameter), [1] (baybe.searchspace.core.SearchSpace.transform parameter), [1] (baybe.utils.dataframe.get_transform_objects parameter), [1] allow_missing (baybe.objectives.base.Objective.transform parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.transform parameter), [1] (baybe.objectives.single.SingleTargetObjective.transform parameter), [1] (baybe.searchspace.core.SearchSpace.transform parameter), [1] (baybe.utils.dataframe.get_transform_objects parameter), [1] allow_recommending_already_measured (baybe.recommenders.naive.NaiveHybridSpaceRecommender attribute) (baybe.recommenders.pure.base.PureRecommender attribute) (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender attribute) (baybe.searchspace.discrete.SubspaceDiscrete.get_candidates parameter), [1] allow_recommending_pending_experiments (baybe.recommenders.naive.NaiveHybridSpaceRecommender attribute) (baybe.recommenders.pure.base.PureRecommender attribute) (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender attribute) allow_repeated_recommendations (baybe.recommenders.naive.NaiveHybridSpaceRecommender attribute) (baybe.recommenders.pure.base.PureRecommender attribute) (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender attribute) (baybe.searchspace.discrete.SubspaceDiscrete.get_candidates parameter), [1] allowed (baybe.utils.boolean.check_if_in parameter), [1] alpha (baybe.priors.basic.BetaPrior attribute) arr (baybe.targets.transforms.bell_transform parameter), [1] (baybe.targets.transforms.linear_transform parameter), [1] (baybe.targets.transforms.triangular_transform parameter), [1] (baybe.utils.numerical.geom_mean parameter), [1] array (baybe.utils.numerical.closest_element parameter), [1] arrays_to_dataframes() (in module baybe.utils.dataframe) ATOMPAIR (baybe.parameters.enum.SubstanceEncoding attribute) AUTOCORR (baybe.parameters.enum.SubstanceEncoding attribute) AVALON (baybe.parameters.enum.SubstanceEncoding attribute) ax (baybe.utils.plotting.create_example_plots parameter), [1] B b (baybe.priors.basic.SmoothedBoxPrior attribute) bad_intervals (baybe.utils.dataframe.add_fake_measurements parameter), [1] base (baybe.serialization.core.get_base_structure_hook parameter), [1] (baybe.serialization.core.unstructure_base parameter), [1] base_kernel (baybe.kernels.composite.ScaleKernel attribute) base_kernels (baybe.kernels.composite.AdditiveKernel attribute) (baybe.kernels.composite.ProductKernel attribute) base_name (baybe.utils.plotting.create_example_plots parameter), [1] base_predictor (baybe.surrogates.utils.batchify_ensemble_predictor parameter), [1] BasicKernel (class in baybe.kernels.base) batch_size (baybe.campaign.Campaign.recommend parameter), [1] (baybe.constraints.continuous.ContinuousCardinalityConstraint.sample_inactive_parameters parameter), [1] (baybe.recommenders.base.RecommenderProtocol.recommend parameter), [1] (baybe.recommenders.naive.NaiveHybridSpaceRecommender.recommend parameter), [1] (baybe.recommenders.pure.base.PureRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender.recommend parameter), [1] (baybe.searchspace.continuous.SubspaceContinuous.sample_from_full_factorial parameter), [1] (baybe.searchspace.continuous.SubspaceContinuous.sample_uniform parameter), [1] (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] batchify_ensemble_predictor() (in module baybe.surrogates.utils) batchify_mean_var_prediction() (in module baybe.surrogates.utils) baybe module BAYBE (baybe.surrogates.gaussian_process.presets.core.GaussianProcessPreset attribute) baybe.acquisition module baybe.acquisition.acqfs module baybe.acquisition.base module baybe.acquisition.partial module baybe.acquisition.utils module baybe.campaign module baybe.constraints module baybe.constraints.base module baybe.constraints.conditions module baybe.constraints.continuous module baybe.constraints.deprecation module baybe.constraints.discrete module baybe.constraints.validation module baybe.exceptions module baybe.kernels module baybe.kernels.base module baybe.kernels.basic module baybe.kernels.composite module baybe.objective module baybe.objectives module baybe.objectives.base module baybe.objectives.deprecation module baybe.objectives.desirability module baybe.objectives.enum module baybe.objectives.single module baybe.parameters module baybe.parameters.base module baybe.parameters.categorical module baybe.parameters.custom module baybe.parameters.enum module baybe.parameters.numerical module baybe.parameters.substance module baybe.parameters.utils module baybe.parameters.validation module baybe.priors module baybe.priors.base module baybe.priors.basic module baybe.recommenders module baybe.recommenders.base module baybe.recommenders.meta module baybe.recommenders.meta.base module baybe.recommenders.meta.sequential module baybe.recommenders.naive module baybe.recommenders.pure module baybe.recommenders.pure.base module baybe.recommenders.pure.bayesian module baybe.recommenders.pure.bayesian.base module baybe.recommenders.pure.bayesian.botorch module baybe.recommenders.pure.bayesian.sequential_greedy module baybe.recommenders.pure.nonpredictive module baybe.recommenders.pure.nonpredictive.base module baybe.recommenders.pure.nonpredictive.clustering module baybe.recommenders.pure.nonpredictive.sampling module baybe.searchspace module baybe.searchspace.continuous module baybe.searchspace.core module baybe.searchspace.discrete module baybe.searchspace.validation module baybe.serialization module baybe.serialization.core module baybe.serialization.mixin module baybe.serialization.utils module baybe.simulation module baybe.simulation.core module baybe.simulation.lookup module baybe.simulation.scenarios module baybe.simulation.transfer_learning module baybe.surrogates module baybe.surrogates.bandit module baybe.surrogates.base module baybe.surrogates.custom module baybe.surrogates.gaussian_process module baybe.surrogates.gaussian_process.core module baybe.surrogates.gaussian_process.kernel_factory module baybe.surrogates.gaussian_process.presets module baybe.surrogates.gaussian_process.presets.core module baybe.surrogates.gaussian_process.presets.default module baybe.surrogates.gaussian_process.presets.edbo module baybe.surrogates.linear module baybe.surrogates.naive module baybe.surrogates.ngboost module baybe.surrogates.random_forest module baybe.surrogates.utils module baybe.surrogates.validation module baybe.targets module baybe.targets.base module baybe.targets.binary module baybe.targets.enum module baybe.targets.numerical module baybe.targets.transforms module baybe.telemetry module baybe.utils module baybe.utils.augmentation module baybe.utils.basic module baybe.utils.boolean module baybe.utils.chemistry module baybe.utils.conversion module baybe.utils.dataframe module baybe.utils.interval module baybe.utils.memory module baybe.utils.numerical module baybe.utils.plotting module baybe.utils.random module baybe.utils.sampling_algorithms module baybe.utils.scaling module baybe.utils.torch module baybe.utils.validation module BayesianLinearSurrogate (class in baybe.surrogates.linear) BayesianRecommender (class in baybe.recommenders.pure.bayesian.base) BELL (baybe.targets.enum.TargetTransformation attribute) bell_transform() (in module baybe.targets.transforms) beta (baybe.acquisition.acqfs.qUpperConfidenceBound attribute) (baybe.acquisition.acqfs.UpperConfidenceBound attribute) (baybe.priors.basic.BetaPrior attribute) BetaBernoulliMultiArmedBanditSurrogate (class in baybe.surrogates.bandit) BetaPrior (class in baybe.priors.basic) BinaryTarget (class in baybe.targets.binary) block_deserialization_hook() (in module baybe.serialization.core) block_serialization_hook() (in module baybe.serialization.core) botorch_acqf (baybe.acquisition.partial.PartialAcquisitionFunction attribute) BotorchRecommender (class in baybe.recommenders.pure.bayesian.botorch) boundary_only (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] bounds (baybe.parameters.numerical.NumericalContinuousParameter attribute) (baybe.searchspace.continuous.SubspaceContinuous.from_bounds parameter), [1] (baybe.targets.numerical.NumericalTarget attribute) (baybe.utils.interval.convert_bounds parameter), [1] bytes_to_human_readable() (in module baybe.utils.memory) C cached_recommendation (baybe.telemetry.telemetry_record_recommended_measurement_percentage parameter), [1] callable_ (baybe.utils.basic.match_attributes parameter), [1] campaign (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] Campaign (class in baybe.campaign) candidates (baybe.campaign.Campaign.posterior parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.posterior parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.posterior parameter), [1] (baybe.surrogates.base.Surrogate.posterior parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.posterior parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.posterior parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.posterior parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.posterior parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.posterior parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.posterior parameter), [1] CardinalityConstraint (class in baybe.constraints.base) catch_constant_targets() (in module baybe.surrogates.utils) CategoricalEncoding (class in baybe.parameters.enum) CategoricalParameter (class in baybe.parameters.categorical) causing (baybe.utils.augmentation.df_apply_dependency_augmentation parameter), [1] center (baybe.utils.interval.Interval property) check_if_in() (in module baybe.utils.boolean) ChoiceValue (in module baybe.targets.binary) classproperty (class in baybe.utils.basic) closer_element() (in module baybe.utils.numerical) closest_element() (in module baybe.utils.numerical) cls (baybe.surrogates.utils.catch_constant_targets parameter), [1] (baybe.utils.basic.get_baseclasses parameter), [1] (baybe.utils.basic.get_subclasses parameter), [1] (baybe.utils.boolean.is_abstract parameter), [1] coefficients (baybe.constraints.continuous.ContinuousLinearConstraint attribute) column_groups (baybe.utils.augmentation.df_apply_permutation_augmentation parameter), [1] ColumnTransformer (class in baybe.utils.scaling) combiner (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) comp_df (baybe.parameters.base.DiscreteParameter property) (baybe.parameters.categorical.CategoricalParameter property) (baybe.parameters.categorical.TaskParameter property) (baybe.parameters.custom.CustomDiscreteParameter property) (baybe.parameters.numerical.NumericalDiscreteParameter property) (baybe.parameters.substance.SubstanceParameter property) comp_rep (baybe.searchspace.discrete.SubspaceDiscrete attribute) comp_rep_bounds (baybe.searchspace.continuous.SubspaceContinuous property) (baybe.searchspace.core.SearchSpace property) (baybe.searchspace.discrete.SubspaceDiscrete property) comp_rep_bytes (baybe.searchspace.discrete.MemorySize attribute) comp_rep_columns (baybe.parameters.base.ContinuousParameter property) (baybe.parameters.base.DiscreteParameter property) (baybe.parameters.base.Parameter property) (baybe.parameters.categorical.CategoricalParameter property) (baybe.parameters.categorical.TaskParameter property) (baybe.parameters.custom.CustomDiscreteParameter property) (baybe.parameters.numerical.NumericalContinuousParameter property) (baybe.parameters.numerical.NumericalDiscreteParameter property) (baybe.parameters.substance.SubstanceParameter property) (baybe.searchspace.continuous.SubspaceContinuous property) (baybe.searchspace.core.SearchSpace property) (baybe.searchspace.discrete.SubspaceDiscrete property) comp_rep_human_readable (baybe.searchspace.discrete.MemorySize property) comp_rep_shape (baybe.searchspace.discrete.MemorySize attribute) compatibility (baybe.recommenders.naive.NaiveHybridSpaceRecommender attribute) (baybe.recommenders.pure.base.PureRecommender attribute) (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender attribute) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender attribute) complement (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] (baybe.utils.dataframe.filter_df parameter), [1] CompositeKernel (class in baybe.kernels.base) concentration (baybe.priors.basic.GammaPrior attribute) condition (baybe.constraints.discrete.DiscreteProductConstraint attribute) (baybe.constraints.discrete.DiscreteSumConstraint attribute) Condition (class in baybe.constraints.conditions) conditions (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) config_json (baybe.campaign.Campaign.from_config parameter), [1] (baybe.campaign.Campaign.validate_config parameter), [1] Constraint (class in baybe.constraints.base) constraints (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] (baybe.constraints.validation.validate_cardinality_constraints_are_nonoverlapping parameter), [1] (baybe.searchspace.core.SearchSpace property) (baybe.searchspace.core.SearchSpace.from_product parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete attribute) (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] constraints_augmentable (baybe.searchspace.core.SearchSpace property) constraints_cardinality (baybe.searchspace.continuous.SubspaceContinuous property) constraints_lin_eq (baybe.searchspace.continuous.SubspaceContinuous attribute) constraints_lin_ineq (baybe.searchspace.continuous.SubspaceContinuous attribute) constraints_nonlin (baybe.searchspace.continuous.SubspaceContinuous attribute) cont_recommender (baybe.recommenders.naive.NaiveHybridSpaceRecommender attribute) contains() (baybe.utils.interval.Interval method) continuous (baybe.searchspace.core.SearchSpace attribute) CONTINUOUS (baybe.searchspace.core.SearchSpaceType attribute) ContinuousCardinalityConstraint (class in baybe.constraints.continuous) ContinuousConstraint (class in baybe.constraints.base) ContinuousLinearConstraint (class in baybe.constraints.continuous) ContinuousLinearEqualityConstraint() (in module baybe.constraints.deprecation) ContinuousLinearInequalityConstraint() (in module baybe.constraints.deprecation) ContinuousNonlinearConstraint (class in baybe.constraints.base) ContinuousParameter (class in baybe.parameters.base) convert_acqf() (in module baybe.acquisition.utils) convert_bounds() (in module baybe.utils.interval) converter (in module baybe.serialization.core) create() (baybe.utils.interval.Interval class method) create_example_plots() (in module baybe.utils.plotting) CUSTOM (baybe.parameters.enum.CustomEncoding attribute) CustomDiscreteParameter (class in baybe.parameters.custom) CustomEncoding (class in baybe.parameters.enum) CustomONNXSurrogate (class in baybe.surrogates.custom) D data (baybe.campaign.Campaign.add_measurements parameter), [1] (baybe.constraints.base.DiscreteConstraint.get_invalid parameter), [1] (baybe.constraints.conditions.Condition.evaluate parameter), [1] (baybe.constraints.conditions.SubSelectionCondition.evaluate parameter), [1] (baybe.constraints.conditions.ThresholdCondition.evaluate parameter), [1] (baybe.constraints.discrete.DiscreteCardinalityConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteCustomConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteDependenciesConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteExcludeConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteLinkedParametersConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteProductConstraint.get_invalid parameter), [1] (baybe.constraints.discrete.DiscreteSumConstraint.get_invalid parameter), [1] (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) (baybe.searchspace.core.SearchSpace.transform parameter), [1] (baybe.utils.dataframe.add_fake_measurements parameter), [1] (baybe.utils.dataframe.add_parameter_noise parameter), [1] decorrelate (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) default_iterator() (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) default_model() (baybe.surrogates.custom.CustomONNXSurrogate method) DefaultKernelFactory (class in baybe.surrogates.gaussian_process.presets.default) dependencies (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) DeprecationError descending (baybe.targets.transforms.linear_transform parameter), [1] deserialize_dataframe() (in module baybe.serialization.utils) DesirabilityObjective (class in baybe.objectives.desirability) df (baybe.constraints.base.DiscreteConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteCardinalityConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteCustomConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteDependenciesConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteExcludeConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteLinkedParametersConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteProductConstraint.get_valid parameter), [1] (baybe.constraints.discrete.DiscreteSumConstraint.get_valid parameter), [1] (baybe.objectives.base.Objective.transform parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.transform parameter), [1] (baybe.objectives.single.SingleTargetObjective.transform parameter), [1] (baybe.parameters.utils.get_parameters_from_dataframe parameter), [1] (baybe.searchspace.continuous.SubspaceContinuous.from_dataframe parameter), [1] (baybe.searchspace.core.SearchSpace.from_dataframe parameter), [1] (baybe.searchspace.core.SearchSpace.transform parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.from_dataframe parameter), [1] (baybe.utils.augmentation.df_apply_dependency_augmentation parameter), [1] (baybe.utils.augmentation.df_apply_permutation_augmentation parameter), [1] (baybe.utils.dataframe.add_noise_to_perturb_degenerate_rows parameter), [1] (baybe.utils.dataframe.df_drop_single_value_columns parameter), [1] (baybe.utils.dataframe.df_drop_string_columns parameter), [1] (baybe.utils.dataframe.df_uncorrelated_features parameter), [1] (baybe.utils.dataframe.filter_df parameter), [1] (baybe.utils.dataframe.get_transform_objects parameter), [1] (baybe.utils.dataframe.pretty_print_df parameter), [1] (baybe.utils.sampling_algorithms.sample_numerical_df parameter), [1] df_apply_dependency_augmentation() (in module baybe.utils.augmentation) df_apply_permutation_augmentation() (in module baybe.utils.augmentation) df_drop_single_value_columns() (in module baybe.utils.dataframe) df_drop_string_columns() (in module baybe.utils.dataframe) df_uncorrelated_features() (in module baybe.utils.dataframe) dictionary (baybe.acquisition.acqfs.ExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.from_dict parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.from_dict parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.from_dict parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.from_dict parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.from_dict parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.from_dict parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.from_dict parameter), [1] (baybe.acquisition.base.AcquisitionFunction.from_dict parameter), [1] (baybe.campaign.Campaign.from_dict parameter), [1] (baybe.constraints.base.CardinalityConstraint.from_dict parameter), [1] (baybe.constraints.base.Constraint.from_dict parameter), [1] (baybe.constraints.base.ContinuousConstraint.from_dict parameter), [1] (baybe.constraints.base.ContinuousNonlinearConstraint.from_dict parameter), [1] (baybe.constraints.base.DiscreteConstraint.from_dict parameter), [1] (baybe.constraints.conditions.Condition.from_dict parameter), [1] (baybe.constraints.conditions.SubSelectionCondition.from_dict parameter), [1] (baybe.constraints.conditions.ThresholdCondition.from_dict parameter), [1] (baybe.constraints.continuous.ContinuousCardinalityConstraint.from_dict parameter), [1] (baybe.constraints.continuous.ContinuousLinearConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteCardinalityConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteCustomConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteDependenciesConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteExcludeConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteLinkedParametersConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteProductConstraint.from_dict parameter), [1] (baybe.constraints.discrete.DiscreteSumConstraint.from_dict parameter), [1] (baybe.kernels.base.BasicKernel.from_dict parameter), [1] (baybe.kernels.base.CompositeKernel.from_dict parameter), [1] (baybe.kernels.base.Kernel.from_dict parameter), [1] (baybe.kernels.basic.LinearKernel.from_dict parameter), [1] (baybe.kernels.basic.MaternKernel.from_dict parameter), [1] (baybe.kernels.basic.PeriodicKernel.from_dict parameter), [1] (baybe.kernels.basic.PiecewisePolynomialKernel.from_dict parameter), [1] (baybe.kernels.basic.PolynomialKernel.from_dict parameter), [1] (baybe.kernels.basic.RBFKernel.from_dict parameter), [1] (baybe.kernels.basic.RFFKernel.from_dict parameter), [1] (baybe.kernels.basic.RQKernel.from_dict parameter), [1] (baybe.kernels.composite.AdditiveKernel.from_dict parameter), [1] (baybe.kernels.composite.ProductKernel.from_dict parameter), [1] (baybe.kernels.composite.ScaleKernel.from_dict parameter), [1] (baybe.objectives.base.Objective.from_dict parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.from_dict parameter), [1] (baybe.objectives.single.SingleTargetObjective.from_dict parameter), [1] (baybe.parameters.base.ContinuousParameter.from_dict parameter), [1] (baybe.parameters.base.DiscreteParameter.from_dict parameter), [1] (baybe.parameters.base.Parameter.from_dict parameter), [1] (baybe.parameters.categorical.CategoricalParameter.from_dict parameter), [1] (baybe.parameters.categorical.TaskParameter.from_dict parameter), [1] (baybe.parameters.custom.CustomDiscreteParameter.from_dict parameter), [1] (baybe.parameters.numerical.NumericalContinuousParameter.from_dict parameter), [1] (baybe.parameters.numerical.NumericalDiscreteParameter.from_dict parameter), [1] (baybe.parameters.substance.SubstanceParameter.from_dict parameter), [1] (baybe.priors.base.Prior.from_dict parameter), [1] (baybe.priors.basic.BetaPrior.from_dict parameter), [1] (baybe.priors.basic.GammaPrior.from_dict parameter), [1] (baybe.priors.basic.HalfCauchyPrior.from_dict parameter), [1] (baybe.priors.basic.HalfNormalPrior.from_dict parameter), [1] (baybe.priors.basic.LogNormalPrior.from_dict parameter), [1] (baybe.priors.basic.NormalPrior.from_dict parameter), [1] (baybe.priors.basic.SmoothedBoxPrior.from_dict parameter), [1] (baybe.recommenders.meta.base.MetaRecommender.from_dict parameter), [1] (baybe.recommenders.meta.sequential.SequentialMetaRecommender.from_dict parameter), [1] (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender.from_dict parameter), [1] (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender.from_dict parameter), [1] (baybe.searchspace.continuous.SubspaceContinuous.from_dict parameter), [1] (baybe.searchspace.core.SearchSpace.from_dict parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.from_dict parameter), [1] (baybe.serialization.mixin.SerialMixin.from_dict parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.from_dict parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.from_dict parameter), [1] (baybe.surrogates.base.Surrogate.from_dict parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.from_dict parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.from_dict parameter), [1] (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory.from_dict parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.from_dict parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.from_dict parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.from_dict parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.from_dict parameter), [1] (baybe.targets.base.Target.from_dict parameter), [1] (baybe.targets.binary.BinaryTarget.from_dict parameter), [1] (baybe.targets.numerical.NumericalTarget.from_dict parameter), [1] (baybe.utils.basic.group_duplicate_values parameter), [1] (baybe.utils.interval.Interval.from_dict parameter), [1] disc_recommender (baybe.recommenders.naive.NaiveHybridSpaceRecommender attribute) discrete (baybe.searchspace.core.SearchSpace attribute) DISCRETE (baybe.searchspace.core.SearchSpaceType attribute) DiscreteCardinalityConstraint (class in baybe.constraints.discrete) DiscreteConstraint (class in baybe.constraints.base) DiscreteCustomConstraint (class in baybe.constraints.discrete) DiscreteDependenciesConstraint (class in baybe.constraints.discrete) DiscreteExcludeConstraint (class in baybe.constraints.discrete) DiscreteLinkedParametersConstraint (class in baybe.constraints.discrete) DiscreteNoLabelDuplicatesConstraint (class in baybe.constraints.discrete) DiscreteParameter (class in baybe.parameters.base) DiscretePermutationInvarianceConstraint (class in baybe.constraints.discrete) DiscreteProductConstraint (class in baybe.constraints.discrete) DiscreteSamplingMethod (class in baybe.utils.sampling_algorithms) DiscreteSumConstraint (class in baybe.constraints.discrete) dry_run (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] DTypeFloatNumpy (in module baybe.utils.numerical) DTypeFloatONNX (in module baybe.utils.numerical) DTypeFloatTorch (in module baybe.utils.torch) Dummy (class in baybe.utils.basic) E E3FP (baybe.parameters.enum.SubstanceEncoding attribute) ECFP (baybe.parameters.enum.SubstanceEncoding attribute) EDBOKernelFactory (class in baybe.surrogates.gaussian_process.presets.edbo) EITHER (baybe.searchspace.core.SearchSpaceType attribute) ELECTROSHAPE (baybe.parameters.enum.SubstanceEncoding attribute) element (baybe.utils.boolean.check_if_in parameter), [1] empty() (baybe.searchspace.continuous.SubspaceContinuous class method) (baybe.searchspace.discrete.SubspaceDiscrete class method) empty_encoding (baybe.searchspace.core.SearchSpace.from_product parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete attribute) (baybe.searchspace.discrete.SubspaceDiscrete.from_dataframe parameter), [1] EmptySearchSpaceError encoding (baybe.parameters.base.DiscreteParameter attribute) (baybe.parameters.categorical.CategoricalParameter attribute) (baybe.parameters.categorical.TaskParameter attribute) (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.numerical.NumericalDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) (baybe.utils.chemistry.get_fingerprint_class parameter), [1] (baybe.utils.chemistry.smiles_to_fingerprint_features parameter), [1] ERG (baybe.parameters.enum.SubstanceEncoding attribute) ESTATE (baybe.parameters.enum.SubstanceEncoding attribute) estimate_product_space_size() (baybe.searchspace.core.SearchSpace static method) (baybe.searchspace.discrete.SubspaceDiscrete static method) eval_during_augmentation (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.base.Constraint attribute) (baybe.constraints.base.ContinuousConstraint attribute) (baybe.constraints.base.ContinuousNonlinearConstraint attribute) (baybe.constraints.base.DiscreteConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousLinearConstraint attribute) (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCustomConstraint attribute) (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint attribute) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint attribute) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) (baybe.constraints.discrete.DiscreteProductConstraint attribute) (baybe.constraints.discrete.DiscreteSumConstraint attribute) eval_during_creation (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.base.Constraint attribute) (baybe.constraints.base.ContinuousConstraint attribute) (baybe.constraints.base.ContinuousNonlinearConstraint attribute) (baybe.constraints.base.DiscreteConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousLinearConstraint attribute) (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCustomConstraint attribute) (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint attribute) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint attribute) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) (baybe.constraints.discrete.DiscreteProductConstraint attribute) (baybe.constraints.discrete.DiscreteSumConstraint attribute) eval_during_modeling (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.base.Constraint attribute) (baybe.constraints.base.ContinuousConstraint attribute) (baybe.constraints.base.ContinuousNonlinearConstraint attribute) (baybe.constraints.base.DiscreteConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousLinearConstraint attribute) (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCustomConstraint attribute) (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint attribute) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint attribute) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) (baybe.constraints.discrete.DiscreteProductConstraint attribute) (baybe.constraints.discrete.DiscreteSumConstraint attribute) evaluate() (baybe.constraints.conditions.Condition method) (baybe.constraints.conditions.SubSelectionCondition method) (baybe.constraints.conditions.ThresholdCondition method) exclude (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.get_candidates parameter), [1] exclude_list (baybe.utils.dataframe.df_uncorrelated_features parameter), [1] exp_rep (baybe.searchspace.discrete.SubspaceDiscrete attribute) exp_rep_bytes (baybe.searchspace.discrete.MemorySize attribute) exp_rep_human_readable (baybe.searchspace.discrete.MemorySize property) exp_rep_shape (baybe.searchspace.discrete.MemorySize attribute) ExpectedImprovement (class in baybe.acquisition.acqfs) expr (baybe.constraints.conditions.Condition.to_polars parameter), [1] (baybe.constraints.conditions.SubSelectionCondition.to_polars parameter), [1] (baybe.constraints.conditions.ThresholdCondition.to_polars parameter), [1] F factory (baybe.parameters.utils.get_parameters_from_dataframe parameter), [1] failure_value (baybe.targets.binary.BinaryTarget attribute) farthest_point_sampling() (in module baybe.utils.sampling_algorithms) filter_df() (in module baybe.utils.dataframe) find_subclass() (in module baybe.utils.basic) finite_float() (in module baybe.utils.validation) fit() (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.base.SurrogateProtocol method) (baybe.surrogates.custom.CustomONNXSurrogate method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate method) (baybe.surrogates.linear.BayesianLinearSurrogate method) (baybe.surrogates.naive.MeanPredictionSurrogate method) (baybe.surrogates.ngboost.NGBoostSurrogate method) (baybe.surrogates.random_forest.RandomForestSurrogate method) (baybe.utils.scaling.ColumnTransformer method) FPS (baybe.utils.sampling_algorithms.DiscreteSamplingMethod attribute) FPSRecommender (class in baybe.recommenders.pure.nonpredictive.sampling) fraction_to_float() (in module baybe.utils.conversion) from_bounds() (baybe.searchspace.continuous.SubspaceContinuous class method) from_config() (baybe.campaign.Campaign class method) from_dataframe() (baybe.searchspace.continuous.SubspaceContinuous class method) (baybe.searchspace.core.SearchSpace class method) (baybe.searchspace.discrete.SubspaceDiscrete class method) from_dict() (baybe.acquisition.acqfs.ExpectedImprovement class method) (baybe.acquisition.acqfs.LogExpectedImprovement class method) (baybe.acquisition.acqfs.PosteriorMean class method) (baybe.acquisition.acqfs.PosteriorStandardDeviation class method) (baybe.acquisition.acqfs.ProbabilityOfImprovement class method) (baybe.acquisition.acqfs.qExpectedImprovement class method) (baybe.acquisition.acqfs.qKnowledgeGradient class method) (baybe.acquisition.acqfs.qLogExpectedImprovement class method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance class method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qProbabilityOfImprovement class method) (baybe.acquisition.acqfs.qSimpleRegret class method) (baybe.acquisition.acqfs.qThompsonSampling class method) (baybe.acquisition.acqfs.qUpperConfidenceBound class method) (baybe.acquisition.acqfs.UpperConfidenceBound class method) (baybe.acquisition.base.AcquisitionFunction class method) (baybe.campaign.Campaign class method) (baybe.constraints.base.CardinalityConstraint class method) (baybe.constraints.base.Constraint class method) (baybe.constraints.base.ContinuousConstraint class method) (baybe.constraints.base.ContinuousNonlinearConstraint class method) (baybe.constraints.base.DiscreteConstraint class method) (baybe.constraints.conditions.Condition class method) (baybe.constraints.conditions.SubSelectionCondition class method) (baybe.constraints.conditions.ThresholdCondition class method) (baybe.constraints.continuous.ContinuousCardinalityConstraint class method) (baybe.constraints.continuous.ContinuousLinearConstraint class method) (baybe.constraints.discrete.DiscreteCardinalityConstraint class method) (baybe.constraints.discrete.DiscreteCustomConstraint class method) (baybe.constraints.discrete.DiscreteDependenciesConstraint class method) (baybe.constraints.discrete.DiscreteExcludeConstraint class method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint class method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint class method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint class method) (baybe.constraints.discrete.DiscreteProductConstraint class method) (baybe.constraints.discrete.DiscreteSumConstraint class method) (baybe.kernels.base.BasicKernel class method) (baybe.kernels.base.CompositeKernel class method) (baybe.kernels.base.Kernel class method) (baybe.kernels.basic.LinearKernel class method) (baybe.kernels.basic.MaternKernel class method) (baybe.kernels.basic.PeriodicKernel class method) (baybe.kernels.basic.PiecewisePolynomialKernel class method) (baybe.kernels.basic.PolynomialKernel class method) (baybe.kernels.basic.RBFKernel class method) (baybe.kernels.basic.RFFKernel class method) (baybe.kernels.basic.RQKernel class method) (baybe.kernels.composite.AdditiveKernel class method) (baybe.kernels.composite.ProductKernel class method) (baybe.kernels.composite.ScaleKernel class method) (baybe.objectives.base.Objective class method) (baybe.objectives.desirability.DesirabilityObjective class method) (baybe.objectives.single.SingleTargetObjective class method) (baybe.parameters.base.ContinuousParameter class method) (baybe.parameters.base.DiscreteParameter class method) (baybe.parameters.base.Parameter class method) (baybe.parameters.categorical.CategoricalParameter class method) (baybe.parameters.categorical.TaskParameter class method) (baybe.parameters.custom.CustomDiscreteParameter class method) (baybe.parameters.numerical.NumericalContinuousParameter class method) (baybe.parameters.numerical.NumericalDiscreteParameter class method) (baybe.parameters.substance.SubstanceParameter class method) (baybe.priors.base.Prior class method) (baybe.priors.basic.BetaPrior class method) (baybe.priors.basic.GammaPrior class method) (baybe.priors.basic.HalfCauchyPrior class method) (baybe.priors.basic.HalfNormalPrior class method) (baybe.priors.basic.LogNormalPrior class method) (baybe.priors.basic.NormalPrior class method) (baybe.priors.basic.SmoothedBoxPrior class method) (baybe.recommenders.meta.base.MetaRecommender class method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender class method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender class method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender class method) (baybe.searchspace.continuous.SubspaceContinuous class method) (baybe.searchspace.core.SearchSpace class method) (baybe.searchspace.discrete.SubspaceDiscrete class method) (baybe.serialization.mixin.SerialMixin class method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate class method) (baybe.surrogates.base.IndependentGaussianSurrogate class method) (baybe.surrogates.base.Surrogate class method) (baybe.surrogates.custom.CustomONNXSurrogate class method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate class method) (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory class method) (baybe.surrogates.linear.BayesianLinearSurrogate class method) (baybe.surrogates.naive.MeanPredictionSurrogate class method) (baybe.surrogates.ngboost.NGBoostSurrogate class method) (baybe.surrogates.random_forest.RandomForestSurrogate class method) (baybe.targets.base.Target class method) (baybe.targets.binary.BinaryTarget class method) (baybe.targets.numerical.NumericalTarget class method) (baybe.utils.interval.Interval class method) from_json() (baybe.acquisition.acqfs.ExpectedImprovement class method) (baybe.acquisition.acqfs.LogExpectedImprovement class method) (baybe.acquisition.acqfs.PosteriorMean class method) (baybe.acquisition.acqfs.PosteriorStandardDeviation class method) (baybe.acquisition.acqfs.ProbabilityOfImprovement class method) (baybe.acquisition.acqfs.qExpectedImprovement class method) (baybe.acquisition.acqfs.qKnowledgeGradient class method) (baybe.acquisition.acqfs.qLogExpectedImprovement class method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance class method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qProbabilityOfImprovement class method) (baybe.acquisition.acqfs.qSimpleRegret class method) (baybe.acquisition.acqfs.qThompsonSampling class method) (baybe.acquisition.acqfs.qUpperConfidenceBound class method) (baybe.acquisition.acqfs.UpperConfidenceBound class method) (baybe.acquisition.base.AcquisitionFunction class method) (baybe.campaign.Campaign class method) (baybe.constraints.base.CardinalityConstraint class method) (baybe.constraints.base.Constraint class method) (baybe.constraints.base.ContinuousConstraint class method) (baybe.constraints.base.ContinuousNonlinearConstraint class method) (baybe.constraints.base.DiscreteConstraint class method) (baybe.constraints.conditions.Condition class method) (baybe.constraints.conditions.SubSelectionCondition class method) (baybe.constraints.conditions.ThresholdCondition class method) (baybe.constraints.continuous.ContinuousCardinalityConstraint class method) (baybe.constraints.continuous.ContinuousLinearConstraint class method) (baybe.constraints.discrete.DiscreteCardinalityConstraint class method) (baybe.constraints.discrete.DiscreteCustomConstraint class method) (baybe.constraints.discrete.DiscreteDependenciesConstraint class method) (baybe.constraints.discrete.DiscreteExcludeConstraint class method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint class method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint class method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint class method) (baybe.constraints.discrete.DiscreteProductConstraint class method) (baybe.constraints.discrete.DiscreteSumConstraint class method) (baybe.kernels.base.BasicKernel class method) (baybe.kernels.base.CompositeKernel class method) (baybe.kernels.base.Kernel class method) (baybe.kernels.basic.LinearKernel class method) (baybe.kernels.basic.MaternKernel class method) (baybe.kernels.basic.PeriodicKernel class method) (baybe.kernels.basic.PiecewisePolynomialKernel class method) (baybe.kernels.basic.PolynomialKernel class method) (baybe.kernels.basic.RBFKernel class method) (baybe.kernels.basic.RFFKernel class method) (baybe.kernels.basic.RQKernel class method) (baybe.kernels.composite.AdditiveKernel class method) (baybe.kernels.composite.ProductKernel class method) (baybe.kernels.composite.ScaleKernel class method) (baybe.objectives.base.Objective class method) (baybe.objectives.desirability.DesirabilityObjective class method) (baybe.objectives.single.SingleTargetObjective class method) (baybe.parameters.base.ContinuousParameter class method) (baybe.parameters.base.DiscreteParameter class method) (baybe.parameters.base.Parameter class method) (baybe.parameters.categorical.CategoricalParameter class method) (baybe.parameters.categorical.TaskParameter class method) (baybe.parameters.custom.CustomDiscreteParameter class method) (baybe.parameters.numerical.NumericalContinuousParameter class method) (baybe.parameters.numerical.NumericalDiscreteParameter class method) (baybe.parameters.substance.SubstanceParameter class method) (baybe.priors.base.Prior class method) (baybe.priors.basic.BetaPrior class method) (baybe.priors.basic.GammaPrior class method) (baybe.priors.basic.HalfCauchyPrior class method) (baybe.priors.basic.HalfNormalPrior class method) (baybe.priors.basic.LogNormalPrior class method) (baybe.priors.basic.NormalPrior class method) (baybe.priors.basic.SmoothedBoxPrior class method) (baybe.recommenders.meta.base.MetaRecommender class method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender class method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender class method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender class method) (baybe.searchspace.continuous.SubspaceContinuous class method) (baybe.searchspace.core.SearchSpace class method) (baybe.searchspace.discrete.SubspaceDiscrete class method) (baybe.serialization.mixin.SerialMixin class method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate class method) (baybe.surrogates.base.IndependentGaussianSurrogate class method) (baybe.surrogates.base.Surrogate class method) (baybe.surrogates.custom.CustomONNXSurrogate class method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate class method) (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory class method) (baybe.surrogates.linear.BayesianLinearSurrogate class method) (baybe.surrogates.naive.MeanPredictionSurrogate class method) (baybe.surrogates.ngboost.NGBoostSurrogate class method) (baybe.surrogates.random_forest.RandomForestSurrogate class method) (baybe.targets.base.Target class method) (baybe.targets.binary.BinaryTarget class method) (baybe.targets.numerical.NumericalTarget class method) (baybe.utils.interval.Interval class method) from_parameter() (baybe.searchspace.continuous.SubspaceContinuous class method) (baybe.searchspace.core.SearchSpace class method) (baybe.searchspace.discrete.SubspaceDiscrete class method) from_preset() (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate static method) from_product() (baybe.searchspace.continuous.SubspaceContinuous class method) (baybe.searchspace.core.SearchSpace class method) (baybe.searchspace.discrete.SubspaceDiscrete class method) from_simplex() (baybe.searchspace.discrete.SubspaceDiscrete class method) full_factorial (baybe.searchspace.continuous.SubspaceContinuous property) FUNCTIONALGROUPS (baybe.parameters.enum.SubstanceEncoding attribute) fuzzy_row_match() (in module baybe.utils.dataframe) G GammaPrior (class in baybe.priors.basic) GaussianMixtureClusteringRecommender (class in baybe.recommenders.pure.nonpredictive.clustering) GaussianProcessPreset (class in baybe.surrogates.gaussian_process.presets.core) GaussianProcessSurrogate (class in baybe.surrogates.gaussian_process.core) GEOM_MEAN (baybe.objectives.enum.Scalarizer attribute) geom_mean() (in module baybe.utils.numerical) get_base_structure_hook() (in module baybe.serialization.core) get_baseclasses() (in module baybe.utils.basic) get_candidates() (baybe.searchspace.discrete.SubspaceDiscrete method) get_canonical_smiles() (in module baybe.utils.chemistry) get_comp_rep_parameter_indices() (baybe.searchspace.core.SearchSpace method) get_current_recommender() (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) get_fingerprint_class() (in module baybe.utils.chemistry) get_integration_points() (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) get_invalid() (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) get_invalid_polars() (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) get_model_params_validator() (in module baybe.surrogates.validation) get_next_recommender() (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) get_parameters_by_name() (baybe.searchspace.continuous.SubspaceContinuous method) (baybe.searchspace.core.SearchSpace method) (baybe.searchspace.discrete.SubspaceDiscrete method) get_parameters_from_dataframe() (in module baybe.parameters.utils) get_subclasses() (in module baybe.utils.basic) get_surrogate() (baybe.campaign.Campaign method) (baybe.recommenders.pure.bayesian.base.BayesianRecommender method) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender method) get_transform_objects() (in module baybe.utils.dataframe) get_transform_parameters() (in module baybe.searchspace.validation) get_user_details() (in module baybe.telemetry) get_valid() (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) GETAWAY (baybe.parameters.enum.SubstanceEncoding attribute) GHOSECRIPPEN (baybe.parameters.enum.SubstanceEncoding attribute) good_intervals (baybe.utils.dataframe.add_fake_measurements parameter), [1] good_reference_values (baybe.utils.dataframe.add_fake_measurements parameter), [1] group_duplicate_values() (in module baybe.utils.basic) groupby (baybe.simulation.scenarios.simulate_scenarios parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] H HalfCauchyPrior (class in baybe.priors.basic) HalfNormalPrior (class in baybe.priors.basic) header (baybe.utils.plotting.to_string parameter), [1] hilberts_factory() (in module baybe.utils.basic) HYBRID (baybe.searchspace.core.SearchSpaceType attribute) hybrid_sampler (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) I idx_offset (baybe.constraints.continuous.ContinuousLinearConstraint.to_botorch parameter), [1] ignore (baybe.utils.basic.match_attributes parameter), [1] ignore_list (baybe.utils.dataframe.df_drop_string_columns parameter), [1] impute_mode (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.lookup.look_up_targets parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] IncompatibilityError IncompatibleAcquisitionFunctionError IncompatibleSearchSpaceError indent() (in module baybe.utils.plotting) IndependentGaussianSurrogate (class in baybe.surrogates.base) InfiniteIntervalError initial_data (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] initial_recommender (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender attribute) initialization (baybe.utils.sampling_algorithms.farthest_point_sampling parameter), [1] input_labels (baybe.utils.dataframe.arrays_to_dataframes parameter), [1] instrument_name (baybe.telemetry.telemetry_record_value parameter), [1] INT (baybe.parameters.enum.CategoricalEncoding attribute) Interval (class in baybe.utils.interval) InvalidSurrogateModelError InvalidTargetValueError is_abstract() (in module baybe.utils.boolean) is_all_instance() (in module baybe.utils.basic) is_bounded (baybe.utils.interval.Interval property) is_continuous (baybe.constraints.base.CardinalityConstraint property) (baybe.constraints.base.Constraint property) (baybe.constraints.base.ContinuousConstraint property) (baybe.constraints.base.ContinuousNonlinearConstraint property) (baybe.constraints.base.DiscreteConstraint property) (baybe.constraints.continuous.ContinuousCardinalityConstraint property) (baybe.constraints.continuous.ContinuousLinearConstraint property) (baybe.constraints.discrete.DiscreteCardinalityConstraint property) (baybe.constraints.discrete.DiscreteCustomConstraint property) (baybe.constraints.discrete.DiscreteDependenciesConstraint property) (baybe.constraints.discrete.DiscreteExcludeConstraint property) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint property) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint property) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint property) (baybe.constraints.discrete.DiscreteProductConstraint property) (baybe.constraints.discrete.DiscreteSumConstraint property) (baybe.parameters.base.ContinuousParameter property) (baybe.parameters.base.DiscreteParameter property) (baybe.parameters.base.Parameter property) (baybe.parameters.categorical.CategoricalParameter property) (baybe.parameters.categorical.TaskParameter property) (baybe.parameters.custom.CustomDiscreteParameter property) (baybe.parameters.numerical.NumericalContinuousParameter property) (baybe.parameters.numerical.NumericalDiscreteParameter property) (baybe.parameters.substance.SubstanceParameter property) is_degenerate (baybe.utils.interval.Interval property) is_discrete (baybe.constraints.base.CardinalityConstraint property) (baybe.constraints.base.Constraint property) (baybe.constraints.base.ContinuousConstraint property) (baybe.constraints.base.ContinuousNonlinearConstraint property) (baybe.constraints.base.DiscreteConstraint property) (baybe.constraints.continuous.ContinuousCardinalityConstraint property) (baybe.constraints.continuous.ContinuousLinearConstraint property) (baybe.constraints.discrete.DiscreteCardinalityConstraint property) (baybe.constraints.discrete.DiscreteCustomConstraint property) (baybe.constraints.discrete.DiscreteDependenciesConstraint property) (baybe.constraints.discrete.DiscreteExcludeConstraint property) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint property) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint property) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint property) (baybe.constraints.discrete.DiscreteProductConstraint property) (baybe.constraints.discrete.DiscreteSumConstraint property) (baybe.parameters.base.ContinuousParameter property) (baybe.parameters.base.DiscreteParameter property) (baybe.parameters.base.Parameter property) (baybe.parameters.categorical.CategoricalParameter property) (baybe.parameters.categorical.TaskParameter property) (baybe.parameters.custom.CustomDiscreteParameter property) (baybe.parameters.numerical.NumericalContinuousParameter property) (baybe.parameters.numerical.NumericalDiscreteParameter property) (baybe.parameters.substance.SubstanceParameter property) is_empty (baybe.searchspace.continuous.SubspaceContinuous property) (baybe.searchspace.discrete.SubspaceDiscrete property) is_enabled() (in module baybe.telemetry) is_eq (baybe.constraints.continuous.ContinuousLinearConstraint property) is_fully_unbounded (baybe.utils.interval.Interval property) is_half_bounded (baybe.utils.interval.Interval property) is_in_range() (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.base.Parameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) is_left_bounded (baybe.utils.interval.Interval property) is_numerical (baybe.parameters.base.ContinuousParameter attribute) (baybe.parameters.base.DiscreteParameter attribute) (baybe.parameters.base.Parameter attribute) (baybe.parameters.categorical.CategoricalParameter attribute) (baybe.parameters.categorical.TaskParameter attribute) (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.numerical.NumericalContinuousParameter attribute) (baybe.parameters.numerical.NumericalDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) is_right_bounded (baybe.utils.interval.Interval property) item (baybe.parameters.base.ContinuousParameter.is_in_range parameter), [1] (baybe.parameters.base.DiscreteParameter.is_in_range parameter), [1] (baybe.parameters.base.Parameter.is_in_range parameter), [1] (baybe.parameters.categorical.CategoricalParameter.is_in_range parameter), [1] (baybe.parameters.categorical.TaskParameter.is_in_range parameter), [1] (baybe.parameters.custom.CustomDiscreteParameter.is_in_range parameter), [1] (baybe.parameters.numerical.NumericalContinuousParameter.is_in_range parameter), [1] (baybe.parameters.numerical.NumericalDiscreteParameter.is_in_range parameter), [1] (baybe.parameters.substance.SubstanceParameter.is_in_range parameter), [1] K kernel (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory attribute) Kernel (class in baybe.kernels.base) kernel_factory (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate attribute) KernelFactory (class in baybe.surrogates.gaussian_process.kernel_factory) KLEKOTAROTH (baybe.parameters.enum.SubstanceEncoding attribute) KMeansClusteringRecommender (class in baybe.recommenders.pure.nonpredictive.clustering) kwargs_conformer (baybe.parameters.substance.SubstanceParameter attribute) (baybe.utils.chemistry.smiles_to_fingerprint_features parameter), [1] kwargs_fingerprint (baybe.parameters.substance.SubstanceParameter attribute) (baybe.utils.chemistry.smiles_to_fingerprint_features parameter), [1] L LAGGNER (baybe.parameters.enum.SubstanceEncoding attribute) LAYERED (baybe.parameters.enum.SubstanceEncoding attribute) left_df (baybe.utils.dataframe.fuzzy_row_match parameter), [1] lengthscale_initial_value (baybe.kernels.basic.MaternKernel attribute) (baybe.kernels.basic.PeriodicKernel attribute) (baybe.kernels.basic.PiecewisePolynomialKernel attribute) (baybe.kernels.basic.RBFKernel attribute) (baybe.kernels.basic.RFFKernel attribute) (baybe.kernels.basic.RQKernel attribute) lengthscale_prior (baybe.kernels.basic.MaternKernel attribute) (baybe.kernels.basic.PeriodicKernel attribute) (baybe.kernels.basic.PiecewisePolynomialKernel attribute) (baybe.kernels.basic.RBFKernel attribute) (baybe.kernels.basic.RFFKernel attribute) (baybe.kernels.basic.RQKernel attribute) LINEAR (baybe.targets.enum.TargetTransformation attribute) linear_transform() (in module baybe.targets.transforms) LinearKernel (class in baybe.kernels.basic) LINGO (baybe.parameters.enum.SubstanceEncoding attribute) loc (baybe.priors.basic.LogNormalPrior attribute) (baybe.priors.basic.NormalPrior attribute) LogExpectedImprovement (class in baybe.acquisition.acqfs) LogNormalPrior (class in baybe.priors.basic) look_up_targets() (in module baybe.simulation.lookup) lookup (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.lookup.look_up_targets parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] lower (baybe.targets.transforms.bell_transform parameter), [1] (baybe.targets.transforms.linear_transform parameter), [1] (baybe.targets.transforms.triangular_transform parameter), [1] (baybe.utils.interval.Interval attribute) lst_exclude (baybe.utils.dataframe.df_drop_single_value_columns parameter), [1] M MACCS (baybe.parameters.enum.SubstanceEncoding attribute) make_gp_from_preset() (in module baybe.surrogates.gaussian_process.presets.core) MAP (baybe.parameters.enum.SubstanceEncoding attribute) mapping (baybe.utils.scaling.ColumnTransformer attribute) MATCH (baybe.targets.enum.TargetMode attribute) match_attributes() (in module baybe.utils.basic) MaternKernel (class in baybe.kernels.basic) MAX (baybe.targets.enum.TargetMode attribute) max_cardinality (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) max_columns (baybe.utils.dataframe.pretty_print_df parameter), [1] max_colwidth (baybe.utils.dataframe.pretty_print_df parameter), [1] max_nonzero (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] max_rows (baybe.utils.dataframe.pretty_print_df parameter), [1] max_sum (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] maximize (baybe.acquisition.acqfs.PosteriorStandardDeviation attribute) MEAN (baybe.objectives.enum.Scalarizer attribute) MeanPredictionSurrogate (class in baybe.surrogates.naive) measurements (baybe.campaign.Campaign property) (baybe.recommenders.base.RecommenderProtocol.recommend parameter), [1] (baybe.recommenders.naive.NaiveHybridSpaceRecommender.recommend parameter), [1] (baybe.recommenders.pure.base.PureRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender.recommend parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.fit parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.fit parameter), [1] (baybe.surrogates.base.Surrogate.fit parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.fit parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.fit parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.fit parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.fit parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.fit parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.fit parameter), [1] (baybe.telemetry.telemetry_record_recommended_measurement_percentage parameter), [1] MemorySize (class in baybe.searchspace.discrete) metadata (baybe.searchspace.discrete.SubspaceDiscrete property) MetaRecommender (class in baybe.recommenders.meta.base) method (baybe.utils.sampling_algorithms.sample_numerical_df parameter), [1] MHFP (baybe.parameters.enum.SubstanceEncoding attribute) MIN (baybe.targets.enum.TargetMode attribute) min_cardinality (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) min_nonzero (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] mode (baybe.recommenders.meta.sequential.SequentialMetaRecommender attribute) (baybe.targets.numerical.NumericalTarget attribute) model_cls (baybe.surrogates.validation.validate_custom_architecture_cls parameter), [1] model_cluster_num_parameter_name (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender attribute) model_init (baybe.surrogates.validation.get_model_params_validator parameter), [1] model_params (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender attribute) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender attribute) (baybe.surrogates.linear.BayesianLinearSurrogate attribute) (baybe.surrogates.ngboost.NGBoostSurrogate attribute) (baybe.surrogates.random_forest.RandomForestSurrogate attribute) ModelNotTrainedError module baybe baybe.acquisition baybe.acquisition.acqfs baybe.acquisition.base baybe.acquisition.partial baybe.acquisition.utils baybe.campaign baybe.constraints baybe.constraints.base baybe.constraints.conditions baybe.constraints.continuous baybe.constraints.deprecation baybe.constraints.discrete baybe.constraints.validation baybe.exceptions baybe.kernels baybe.kernels.base baybe.kernels.basic baybe.kernels.composite baybe.objective baybe.objectives baybe.objectives.base baybe.objectives.deprecation baybe.objectives.desirability baybe.objectives.enum baybe.objectives.single baybe.parameters baybe.parameters.base baybe.parameters.categorical baybe.parameters.custom baybe.parameters.enum baybe.parameters.numerical baybe.parameters.substance baybe.parameters.utils baybe.parameters.validation baybe.priors baybe.priors.base baybe.priors.basic baybe.recommenders baybe.recommenders.base baybe.recommenders.meta baybe.recommenders.meta.base baybe.recommenders.meta.sequential baybe.recommenders.naive baybe.recommenders.pure baybe.recommenders.pure.base baybe.recommenders.pure.bayesian baybe.recommenders.pure.bayesian.base baybe.recommenders.pure.bayesian.botorch baybe.recommenders.pure.bayesian.sequential_greedy baybe.recommenders.pure.nonpredictive baybe.recommenders.pure.nonpredictive.base baybe.recommenders.pure.nonpredictive.clustering baybe.recommenders.pure.nonpredictive.sampling baybe.searchspace baybe.searchspace.continuous baybe.searchspace.core baybe.searchspace.discrete baybe.searchspace.validation baybe.serialization baybe.serialization.core baybe.serialization.mixin baybe.serialization.utils baybe.simulation baybe.simulation.core baybe.simulation.lookup baybe.simulation.scenarios baybe.simulation.transfer_learning baybe.surrogates baybe.surrogates.bandit baybe.surrogates.base baybe.surrogates.custom baybe.surrogates.gaussian_process baybe.surrogates.gaussian_process.core baybe.surrogates.gaussian_process.kernel_factory baybe.surrogates.gaussian_process.presets baybe.surrogates.gaussian_process.presets.core baybe.surrogates.gaussian_process.presets.default baybe.surrogates.gaussian_process.presets.edbo baybe.surrogates.linear baybe.surrogates.naive baybe.surrogates.ngboost baybe.surrogates.random_forest baybe.surrogates.utils baybe.surrogates.validation baybe.targets baybe.targets.base baybe.targets.binary baybe.targets.enum baybe.targets.numerical baybe.targets.transforms baybe.telemetry baybe.utils baybe.utils.augmentation baybe.utils.basic baybe.utils.boolean baybe.utils.chemistry baybe.utils.conversion baybe.utils.dataframe baybe.utils.interval baybe.utils.memory baybe.utils.numerical baybe.utils.plotting baybe.utils.random baybe.utils.sampling_algorithms baybe.utils.scaling baybe.utils.torch baybe.utils.validation MORDRED (baybe.parameters.enum.SubstanceEncoding attribute) MORGAN_FP (baybe.parameters.enum.SubstanceEncoding attribute) MORSE (baybe.parameters.enum.SubstanceEncoding attribute) MQNS (baybe.parameters.enum.SubstanceEncoding attribute) N n_batches_done (baybe.campaign.Campaign attribute) n_doe_iterations (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] n_fits_done (baybe.campaign.Campaign attribute) n_mc_iterations (baybe.simulation.scenarios.simulate_scenarios parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] n_mc_samples (baybe.acquisition.acqfs.qThompsonSampling attribute) n_points (baybe.utils.sampling_algorithms.sample_numerical_df parameter), [1] n_raw_samples (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) n_restarts (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) n_samples (baybe.utils.sampling_algorithms.farthest_point_sampling parameter), [1] n_tasks (baybe.searchspace.core.SearchSpace property) NaiveHybridSpaceRecommender (class in baybe.recommenders.naive) name (baybe.parameters.base.ContinuousParameter attribute) (baybe.parameters.base.DiscreteParameter attribute) (baybe.parameters.base.Parameter attribute) (baybe.parameters.categorical.CategoricalParameter attribute) (baybe.parameters.categorical.TaskParameter attribute) (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.numerical.NumericalContinuousParameter attribute) (baybe.parameters.numerical.NumericalDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) (baybe.searchspace.core.SearchSpace.get_comp_rep_parameter_indices parameter), [1] (baybe.targets.base.Target attribute) (baybe.targets.binary.BinaryTarget attribute) (baybe.targets.numerical.NumericalTarget attribute) (baybe.utils.chemistry.name_to_smiles parameter), [1] name_to_smiles() (in module baybe.utils.chemistry) names (baybe.searchspace.continuous.SubspaceContinuous.get_parameters_by_name parameter), [1] (baybe.searchspace.core.SearchSpace.get_parameters_by_name parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.get_parameters_by_name parameter), [1] NGBoostSurrogate (class in baybe.surrogates.ngboost) noise_level (baybe.utils.dataframe.add_parameter_noise parameter), [1] noise_percent (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] noise_ratio (baybe.utils.dataframe.add_noise_to_perturb_degenerate_rows parameter), [1] noise_type (baybe.utils.dataframe.add_parameter_noise parameter), [1] NoMCAcquisitionFunctionError non_inf_float() (in module baybe.utils.validation) non_nan_float() (in module baybe.utils.validation) NonPredictiveRecommender (class in baybe.recommenders.pure.nonpredictive.base) nonstring_to_tuple() (in module baybe.utils.conversion) NoRecommendersLeftError NormalPrior (class in baybe.priors.basic) NotEnoughPointsLeftError NothingToSimulateError nu (baybe.kernels.basic.MaternKernel attribute) num (baybe.utils.memory.bytes_to_human_readable parameter), [1] num_fantasies (baybe.acquisition.acqfs.qKnowledgeGradient attribute) num_samples (baybe.kernels.basic.RFFKernel attribute) number (baybe.utils.interval.Interval.contains parameter), [1] numerical_measurements_must_be_within_tolerance (baybe.campaign.Campaign.add_measurements parameter), [1] (baybe.telemetry.telemetry_record_recommended_measurement_percentage parameter), [1] (baybe.utils.dataframe.fuzzy_row_match parameter), [1] numerical_only (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.base.Constraint attribute) (baybe.constraints.base.ContinuousConstraint attribute) (baybe.constraints.base.ContinuousNonlinearConstraint attribute) (baybe.constraints.base.DiscreteConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousLinearConstraint attribute) (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCustomConstraint attribute) (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint attribute) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint attribute) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) (baybe.constraints.discrete.DiscreteProductConstraint attribute) (baybe.constraints.discrete.DiscreteSumConstraint attribute) NumericalContinuousParameter (class in baybe.parameters.numerical) NumericalDiscreteParameter (class in baybe.parameters.numerical) NumericalTarget (class in baybe.targets.numerical) NumericalUnderflowError O object (baybe.utils.basic.match_attributes parameter), [1] objective (baybe.campaign.Campaign attribute) (baybe.recommenders.base.RecommenderProtocol.recommend parameter), [1] (baybe.recommenders.naive.NaiveHybridSpaceRecommender.recommend parameter), [1] (baybe.recommenders.pure.base.PureRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender.recommend parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.fit parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.fit parameter), [1] (baybe.surrogates.base.Surrogate.fit parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.fit parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.fit parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.fit parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.fit parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.fit parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.fit parameter), [1] Objective (class in baybe.objectives.base) Objective() (in module baybe.objective) objects (baybe.utils.dataframe.get_transform_objects parameter), [1] offset_initial_value (baybe.kernels.basic.PolynomialKernel attribute) offset_prior (baybe.kernels.basic.PolynomialKernel attribute) OHE (baybe.parameters.enum.CategoricalEncoding attribute) onnx_input_name (baybe.surrogates.custom.CustomONNXSurrogate attribute) onnx_str (baybe.surrogates.custom.CustomONNXSurrogate attribute) operator (baybe.constraints.conditions.ThresholdCondition attribute) (baybe.constraints.continuous.ContinuousLinearConstraint attribute) OptionalImportError output_labels (baybe.utils.dataframe.arrays_to_dataframes parameter), [1] outputscale_initial_value (baybe.kernels.composite.ScaleKernel attribute) outputscale_prior (baybe.kernels.composite.ScaleKernel attribute) overrides (baybe.serialization.core.get_base_structure_hook parameter), [1] (baybe.serialization.core.unstructure_base parameter), [1] P PAMClusteringRecommender (class in baybe.recommenders.pure.nonpredictive.clustering) parameter (baybe.searchspace.continuous.SubspaceContinuous.from_parameter parameter), [1] (baybe.searchspace.core.SearchSpace.from_parameter parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.from_parameter parameter), [1] Parameter (class in baybe.parameters.base) parameter_cartesian_prod_pandas() (in module baybe.searchspace.discrete) parameter_cartesian_prod_polars() (in module baybe.searchspace.discrete) parameter_names (baybe.searchspace.continuous.SubspaceContinuous property) (baybe.searchspace.core.SearchSpace property) (baybe.searchspace.discrete.SubspaceDiscrete property) ParameterEncoding (class in baybe.parameters.enum) parameters (baybe.campaign.Campaign property) (baybe.constraints.base.CardinalityConstraint attribute) (baybe.constraints.base.Constraint attribute) (baybe.constraints.base.ContinuousConstraint attribute) (baybe.constraints.base.ContinuousNonlinearConstraint attribute) (baybe.constraints.base.DiscreteConstraint attribute) (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) (baybe.constraints.continuous.ContinuousLinearConstraint attribute) (baybe.constraints.continuous.ContinuousLinearConstraint.to_botorch parameter), [1] (baybe.constraints.discrete.DiscreteCardinalityConstraint attribute) (baybe.constraints.discrete.DiscreteCustomConstraint attribute) (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) (baybe.constraints.discrete.DiscreteExcludeConstraint attribute) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint attribute) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint attribute) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) (baybe.constraints.discrete.DiscreteProductConstraint attribute) (baybe.constraints.discrete.DiscreteSumConstraint attribute) (baybe.parameters.utils.get_parameters_from_dataframe parameter), [1] (baybe.searchspace.continuous.SubspaceContinuous attribute) (baybe.searchspace.continuous.SubspaceContinuous.from_dataframe parameter), [1] (baybe.searchspace.core.SearchSpace property) (baybe.searchspace.core.SearchSpace.estimate_product_space_size parameter), [1] (baybe.searchspace.core.SearchSpace.from_dataframe parameter), [1] (baybe.searchspace.core.SearchSpace.from_product parameter), [1] (baybe.searchspace.discrete.parameter_cartesian_prod_pandas parameter), [1] (baybe.searchspace.discrete.parameter_cartesian_prod_polars parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete attribute) (baybe.searchspace.discrete.SubspaceDiscrete.estimate_product_space_size parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.from_dataframe parameter), [1] (baybe.telemetry.telemetry_record_recommended_measurement_percentage parameter), [1] (baybe.utils.dataframe.add_parameter_noise parameter), [1] (baybe.utils.dataframe.fuzzy_row_match parameter), [1] PartialAcquisitionFunction (class in baybe.acquisition.partial) path (baybe.utils.plotting.create_example_plots parameter), [1] PATTERN (baybe.parameters.enum.SubstanceEncoding attribute) pending_experiments (baybe.campaign.Campaign.recommend parameter), [1] (baybe.recommenders.base.RecommenderProtocol.recommend parameter), [1] (baybe.recommenders.naive.NaiveHybridSpaceRecommender.recommend parameter), [1] (baybe.recommenders.pure.base.PureRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender.recommend parameter), [1] period_length_initial_value (baybe.kernels.basic.PeriodicKernel attribute) period_length_prior (baybe.kernels.basic.PeriodicKernel attribute) PeriodicKernel (class in baybe.kernels.basic) permutation_invariant (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) PHARMACOPHORE (baybe.parameters.enum.SubstanceEncoding attribute) PHYSIOCHEMICALPROPERTIES (baybe.parameters.enum.SubstanceEncoding attribute) PiecewisePolynomialKernel (class in baybe.kernels.basic) pin_discrete (baybe.acquisition.partial.PartialAcquisitionFunction attribute) pinned_part (baybe.acquisition.partial.PartialAcquisitionFunction attribute) PlainKernelFactory (class in baybe.surrogates.gaussian_process.kernel_factory) points (baybe.utils.sampling_algorithms.farthest_point_sampling parameter), [1] PolynomialKernel (class in baybe.kernels.basic) post_hooks (baybe.utils.basic.register_hooks parameter), [1] posterior() (baybe.campaign.Campaign method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.custom.CustomONNXSurrogate method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate method) (baybe.surrogates.linear.BayesianLinearSurrogate method) (baybe.surrogates.naive.MeanPredictionSurrogate method) (baybe.surrogates.ngboost.NGBoostSurrogate method) (baybe.surrogates.random_forest.RandomForestSurrogate method) posterior_means() (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) posterior_modes() (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) PosteriorMean (class in baybe.acquisition.acqfs) PosteriorStandardDeviation (class in baybe.acquisition.acqfs) power (baybe.kernels.basic.PolynomialKernel attribute) pre_hooks (baybe.utils.basic.register_hooks parameter), [1] precision (baybe.utils.dataframe.pretty_print_df parameter), [1] prefix (baybe.utils.chemistry.smiles_to_fingerprint_features parameter), [1] pretty_print_df() (in module baybe.utils.dataframe) prior (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate attribute) Prior (class in baybe.priors.base) ProbabilityOfImprovement (class in baybe.acquisition.acqfs) product_parameters (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] ProductKernel (class in baybe.kernels.composite) prune_baseline (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qNoisyExpectedImprovement attribute) PUBCHEM (baybe.parameters.enum.SubstanceEncoding attribute) PureRecommender (class in baybe.recommenders.pure.base) Q q (baybe.kernels.basic.PiecewisePolynomialKernel attribute) qExpectedImprovement (class in baybe.acquisition.acqfs) qKnowledgeGradient (class in baybe.acquisition.acqfs) qLogExpectedImprovement (class in baybe.acquisition.acqfs) qLogNoisyExpectedImprovement (class in baybe.acquisition.acqfs) qNegIntegratedPosteriorVariance (class in baybe.acquisition.acqfs) qNoisyExpectedImprovement (class in baybe.acquisition.acqfs) qProbabilityOfImprovement (class in baybe.acquisition.acqfs) qSimpleRegret (class in baybe.acquisition.acqfs) qThompsonSampling (class in baybe.acquisition.acqfs) queries (baybe.simulation.lookup.look_up_targets parameter), [1] qUpperConfidenceBound (class in baybe.acquisition.acqfs) R Random (baybe.utils.sampling_algorithms.DiscreteSamplingMethod attribute) random_seed (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] RandomForestSurrogate (class in baybe.surrogates.random_forest) RandomRecommender (class in baybe.recommenders.pure.nonpredictive.sampling) rate (baybe.priors.basic.GammaPrior attribute) RBFKernel (class in baybe.kernels.basic) RDF (baybe.parameters.enum.SubstanceEncoding attribute) RDKIT (baybe.parameters.enum.SubstanceEncoding attribute) RDKIT2DDESCRIPTORS (baybe.parameters.enum.SubstanceEncoding attribute) RDKITFINGERPRINT (baybe.parameters.enum.SubstanceEncoding attribute) recommend() (baybe.campaign.Campaign method) (baybe.recommenders.base.RecommenderProtocol method) (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) (baybe.recommenders.naive.NaiveHybridSpaceRecommender method) (baybe.recommenders.pure.base.PureRecommender method) (baybe.recommenders.pure.bayesian.base.BayesianRecommender method) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender method) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender method) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender method) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender method) recommender (baybe.campaign.Campaign attribute) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender attribute) RecommenderProtocol (class in baybe.recommenders.base) recommenders (baybe.recommenders.meta.sequential.SequentialMetaRecommender attribute) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender attribute) recursive (baybe.utils.basic.get_baseclasses parameter), [1] (baybe.utils.basic.get_subclasses parameter), [1] refers_to() (in module baybe.utils.basic) register_custom_architecture() (in module baybe.surrogates.custom) register_hooks() (in module baybe.utils.basic) RFFKernel (class in baybe.kernels.basic) rhs (baybe.constraints.continuous.ContinuousLinearConstraint attribute) right_df (baybe.utils.dataframe.fuzzy_row_match parameter), [1] RQKernel (class in baybe.kernels.basic) S sample_from_full_factorial() (baybe.searchspace.continuous.SubspaceContinuous method) sample_inactive_parameters() (baybe.constraints.continuous.ContinuousCardinalityConstraint method) sample_numerical_df() (in module baybe.utils.sampling_algorithms) sample_uniform() (baybe.searchspace.continuous.SubspaceContinuous method) samples_full_factorial() (baybe.searchspace.continuous.SubspaceContinuous method) samples_random() (baybe.searchspace.continuous.SubspaceContinuous method) sampling_fraction (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance attribute) sampling_method (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance attribute) sampling_n_points (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance attribute) sampling_percentage (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) scalarize() (in module baybe.objectives.desirability) scalarizer (baybe.objectives.desirability.DesirabilityObjective attribute) (baybe.objectives.desirability.scalarize parameter), [1] Scalarizer (class in baybe.objectives.enum) scale (baybe.priors.basic.HalfCauchyPrior attribute) (baybe.priors.basic.HalfNormalPrior attribute) (baybe.priors.basic.LogNormalPrior attribute) (baybe.priors.basic.NormalPrior attribute) ScaleKernel (class in baybe.kernels.composite) scenarios (baybe.simulation.scenarios.simulate_scenarios parameter), [1] searchspace (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.get_integration_points parameter), [1] (baybe.campaign.Campaign attribute) (baybe.recommenders.base.RecommenderProtocol.recommend parameter), [1] (baybe.recommenders.naive.NaiveHybridSpaceRecommender.recommend parameter), [1] (baybe.recommenders.pure.base.PureRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender.recommend parameter), [1] (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender.recommend parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.fit parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.fit parameter), [1] (baybe.surrogates.base.Surrogate.fit parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.fit parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.validate_compatibility parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.fit parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.fit parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.fit parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.fit parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.fit parameter), [1] SearchSpace (class in baybe.searchspace.core) SearchSpaceType (class in baybe.searchspace.core) SECFP (baybe.parameters.enum.SubstanceEncoding attribute) seed (baybe.utils.random.set_random_seed parameter), [1] (baybe.utils.random.temporary_seed parameter), [1] select_constructor_hook() (in module baybe.serialization.core) select_recommender() (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) selection (baybe.constraints.conditions.SubSelectionCondition property) sequential_continuous (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) SequentialGreedyRecommender() (in module baybe.recommenders.pure.bayesian.sequential_greedy) SequentialMetaRecommender (class in baybe.recommenders.meta.sequential) serialize_dataframe() (in module baybe.serialization.utils) SerialMixin (class in baybe.serialization.mixin) series (baybe.parameters.base.DiscreteParameter.transform parameter), [1] (baybe.parameters.categorical.CategoricalParameter.transform parameter), [1] (baybe.parameters.categorical.TaskParameter.transform parameter), [1] (baybe.parameters.custom.CustomDiscreteParameter.transform parameter), [1] (baybe.parameters.numerical.NumericalDiscreteParameter.transform parameter), [1] (baybe.parameters.substance.SubstanceParameter.transform parameter), [1] (baybe.targets.base.Target.transform parameter), [1] (baybe.targets.binary.BinaryTarget.transform parameter), [1] (baybe.targets.numerical.NumericalTarget.transform parameter), [1] set_random_seed() (in module baybe.utils.random) set_X_pending() (baybe.acquisition.partial.PartialAcquisitionFunction method) sigma (baybe.priors.basic.SmoothedBoxPrior attribute) simplex_parameters (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] simulate_experiment() (in module baybe.simulation.core) simulate_scenarios() (in module baybe.simulation.scenarios) simulate_transfer_learning() (in module baybe.simulation.transfer_learning) single_line (baybe.utils.plotting.to_string parameter), [1] SingleTargetObjective (class in baybe.objectives.single) SKLearnClusteringRecommender (class in baybe.recommenders.pure.nonpredictive.clustering) smiles (baybe.utils.chemistry.smiles_to_fingerprint_features parameter), [1] Smiles (in module baybe.parameters.substance) smiles_to_fingerprint_features() (in module baybe.utils.chemistry) SmoothedBoxPrior (class in baybe.priors.basic) sort_parameters() (in module baybe.parameters.utils) std_threshold (baybe.surrogates.utils.catch_constant_targets parameter), [1] str_to_acqf() (in module baybe.acquisition.utils) StreamingSequentialMetaRecommender (class in baybe.recommenders.meta.sequential) strict (baybe.utils.basic.match_attributes parameter), [1] string (baybe.acquisition.acqfs.ExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.from_json parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.from_json parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.from_json parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.from_json parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.from_json parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.from_json parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.from_json parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.from_json parameter), [1] (baybe.acquisition.base.AcquisitionFunction.from_json parameter), [1] (baybe.campaign.Campaign.from_json parameter), [1] (baybe.constraints.base.CardinalityConstraint.from_json parameter), [1] (baybe.constraints.base.Constraint.from_json parameter), [1] (baybe.constraints.base.ContinuousConstraint.from_json parameter), [1] (baybe.constraints.base.ContinuousNonlinearConstraint.from_json parameter), [1] (baybe.constraints.base.DiscreteConstraint.from_json parameter), [1] (baybe.constraints.conditions.Condition.from_json parameter), [1] (baybe.constraints.conditions.SubSelectionCondition.from_json parameter), [1] (baybe.constraints.conditions.ThresholdCondition.from_json parameter), [1] (baybe.constraints.continuous.ContinuousCardinalityConstraint.from_json parameter), [1] (baybe.constraints.continuous.ContinuousLinearConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteCardinalityConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteCustomConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteDependenciesConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteExcludeConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteLinkedParametersConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteProductConstraint.from_json parameter), [1] (baybe.constraints.discrete.DiscreteSumConstraint.from_json parameter), [1] (baybe.kernels.base.BasicKernel.from_json parameter), [1] (baybe.kernels.base.CompositeKernel.from_json parameter), [1] (baybe.kernels.base.Kernel.from_json parameter), [1] (baybe.kernels.basic.LinearKernel.from_json parameter), [1] (baybe.kernels.basic.MaternKernel.from_json parameter), [1] (baybe.kernels.basic.PeriodicKernel.from_json parameter), [1] (baybe.kernels.basic.PiecewisePolynomialKernel.from_json parameter), [1] (baybe.kernels.basic.PolynomialKernel.from_json parameter), [1] (baybe.kernels.basic.RBFKernel.from_json parameter), [1] (baybe.kernels.basic.RFFKernel.from_json parameter), [1] (baybe.kernels.basic.RQKernel.from_json parameter), [1] (baybe.kernels.composite.AdditiveKernel.from_json parameter), [1] (baybe.kernels.composite.ProductKernel.from_json parameter), [1] (baybe.kernels.composite.ScaleKernel.from_json parameter), [1] (baybe.objectives.base.Objective.from_json parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.from_json parameter), [1] (baybe.objectives.single.SingleTargetObjective.from_json parameter), [1] (baybe.parameters.base.ContinuousParameter.from_json parameter), [1] (baybe.parameters.base.DiscreteParameter.from_json parameter), [1] (baybe.parameters.base.Parameter.from_json parameter), [1] (baybe.parameters.categorical.CategoricalParameter.from_json parameter), [1] (baybe.parameters.categorical.TaskParameter.from_json parameter), [1] (baybe.parameters.custom.CustomDiscreteParameter.from_json parameter), [1] (baybe.parameters.numerical.NumericalContinuousParameter.from_json parameter), [1] (baybe.parameters.numerical.NumericalDiscreteParameter.from_json parameter), [1] (baybe.parameters.substance.SubstanceParameter.from_json parameter), [1] (baybe.priors.base.Prior.from_json parameter), [1] (baybe.priors.basic.BetaPrior.from_json parameter), [1] (baybe.priors.basic.GammaPrior.from_json parameter), [1] (baybe.priors.basic.HalfCauchyPrior.from_json parameter), [1] (baybe.priors.basic.HalfNormalPrior.from_json parameter), [1] (baybe.priors.basic.LogNormalPrior.from_json parameter), [1] (baybe.priors.basic.NormalPrior.from_json parameter), [1] (baybe.priors.basic.SmoothedBoxPrior.from_json parameter), [1] (baybe.recommenders.meta.base.MetaRecommender.from_json parameter), [1] (baybe.recommenders.meta.sequential.SequentialMetaRecommender.from_json parameter), [1] (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender.from_json parameter), [1] (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender.from_json parameter), [1] (baybe.searchspace.continuous.SubspaceContinuous.from_json parameter), [1] (baybe.searchspace.core.SearchSpace.from_json parameter), [1] (baybe.searchspace.discrete.SubspaceDiscrete.from_json parameter), [1] (baybe.serialization.mixin.SerialMixin.from_json parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.from_json parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.from_json parameter), [1] (baybe.surrogates.base.Surrogate.from_json parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.from_json parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.from_json parameter), [1] (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory.from_json parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.from_json parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.from_json parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.from_json parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.from_json parameter), [1] (baybe.targets.base.Target.from_json parameter), [1] (baybe.targets.binary.BinaryTarget.from_json parameter), [1] (baybe.targets.numerical.NumericalTarget.from_json parameter), [1] (baybe.utils.interval.Interval.from_json parameter), [1] strtobool() (in module baybe.utils.boolean) structure_constraints() (in module baybe.constraints.deprecation) structure_objective() (in module baybe.objectives.deprecation) SubSelectionCondition (class in baybe.constraints.conditions) SubspaceContinuous (class in baybe.searchspace.continuous) SubspaceDiscrete (class in baybe.searchspace.discrete) SubstanceEncoding (class in baybe.parameters.enum) SubstanceParameter (class in baybe.parameters.substance) success_value (baybe.targets.binary.BinaryTarget attribute) summary() (baybe.constraints.base.CardinalityConstraint method) (baybe.constraints.base.Constraint method) (baybe.constraints.base.ContinuousConstraint method) (baybe.constraints.base.ContinuousNonlinearConstraint method) (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.continuous.ContinuousCardinalityConstraint method) (baybe.constraints.continuous.ContinuousLinearConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.base.Parameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) (baybe.targets.base.Target method) (baybe.targets.binary.BinaryTarget method) (baybe.targets.numerical.NumericalTarget method) supports_transfer_learning (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate attribute) (baybe.surrogates.base.IndependentGaussianSurrogate attribute) (baybe.surrogates.base.Surrogate attribute) (baybe.surrogates.custom.CustomONNXSurrogate attribute) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate attribute) (baybe.surrogates.linear.BayesianLinearSurrogate attribute) (baybe.surrogates.naive.MeanPredictionSurrogate attribute) (baybe.surrogates.ngboost.NGBoostSurrogate attribute) (baybe.surrogates.random_forest.RandomForestSurrogate attribute) Surrogate (class in baybe.surrogates.base) surrogate_model (baybe.recommenders.pure.bayesian.base.BayesianRecommender property) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender property) SurrogateProtocol (class in baybe.surrogates.base) switch_after (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender attribute) T target (baybe.utils.basic.register_hooks parameter), [1] (baybe.utils.numerical.closer_element parameter), [1] (baybe.utils.numerical.closest_element parameter), [1] Target (class in baybe.targets.base) TargetMode (class in baybe.targets.enum) targets (baybe.campaign.Campaign property) (baybe.objectives.base.Objective property) (baybe.objectives.desirability.DesirabilityObjective property) (baybe.objectives.single.SingleTargetObjective property) (baybe.simulation.lookup.look_up_targets parameter), [1] (baybe.utils.dataframe.add_fake_measurements parameter), [1] TargetTransformation (class in baybe.targets.enum) task_idx (baybe.searchspace.core.SearchSpace property) TaskParameter (class in baybe.parameters.categorical) telemetry_record_recommended_measurement_percentage() (in module baybe.telemetry) telemetry_record_value() (in module baybe.telemetry) temporary_seed() (in module baybe.utils.random) threshold (baybe.constraints.conditions.ThresholdCondition attribute) (baybe.utils.dataframe.df_uncorrelated_features parameter), [1] ThresholdCondition (class in baybe.constraints.conditions) to_botorch() (baybe.acquisition.acqfs.ExpectedImprovement method) (baybe.acquisition.acqfs.LogExpectedImprovement method) (baybe.acquisition.acqfs.PosteriorMean method) (baybe.acquisition.acqfs.PosteriorStandardDeviation method) (baybe.acquisition.acqfs.ProbabilityOfImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qProbabilityOfImprovement method) (baybe.acquisition.acqfs.qSimpleRegret method) (baybe.acquisition.acqfs.qThompsonSampling method) (baybe.acquisition.acqfs.qUpperConfidenceBound method) (baybe.acquisition.acqfs.UpperConfidenceBound method) (baybe.acquisition.base.AcquisitionFunction method) (baybe.constraints.continuous.ContinuousLinearConstraint method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.base.SurrogateProtocol method) (baybe.surrogates.custom.CustomONNXSurrogate method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate method) (baybe.surrogates.linear.BayesianLinearSurrogate method) (baybe.surrogates.naive.MeanPredictionSurrogate method) (baybe.surrogates.ngboost.NGBoostSurrogate method) (baybe.surrogates.random_forest.RandomForestSurrogate method) to_dict() (baybe.acquisition.acqfs.ExpectedImprovement method) (baybe.acquisition.acqfs.LogExpectedImprovement method) (baybe.acquisition.acqfs.PosteriorMean method) (baybe.acquisition.acqfs.PosteriorStandardDeviation method) (baybe.acquisition.acqfs.ProbabilityOfImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qProbabilityOfImprovement method) (baybe.acquisition.acqfs.qSimpleRegret method) (baybe.acquisition.acqfs.qThompsonSampling method) (baybe.acquisition.acqfs.qUpperConfidenceBound method) (baybe.acquisition.acqfs.UpperConfidenceBound method) (baybe.acquisition.base.AcquisitionFunction method) (baybe.campaign.Campaign method) (baybe.constraints.base.CardinalityConstraint method) (baybe.constraints.base.Constraint method) (baybe.constraints.base.ContinuousConstraint method) (baybe.constraints.base.ContinuousNonlinearConstraint method) (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.conditions.Condition method) (baybe.constraints.conditions.SubSelectionCondition method) (baybe.constraints.conditions.ThresholdCondition method) (baybe.constraints.continuous.ContinuousCardinalityConstraint method) (baybe.constraints.continuous.ContinuousLinearConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) (baybe.kernels.base.BasicKernel method) (baybe.kernels.base.CompositeKernel method) (baybe.kernels.base.Kernel method) (baybe.kernels.basic.LinearKernel method) (baybe.kernels.basic.MaternKernel method) (baybe.kernels.basic.PeriodicKernel method) (baybe.kernels.basic.PiecewisePolynomialKernel method) (baybe.kernels.basic.PolynomialKernel method) (baybe.kernels.basic.RBFKernel method) (baybe.kernels.basic.RFFKernel method) (baybe.kernels.basic.RQKernel method) (baybe.kernels.composite.AdditiveKernel method) (baybe.kernels.composite.ProductKernel method) (baybe.kernels.composite.ScaleKernel method) (baybe.objectives.base.Objective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.single.SingleTargetObjective method) (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.base.Parameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) (baybe.priors.base.Prior method) (baybe.priors.basic.BetaPrior method) (baybe.priors.basic.GammaPrior method) (baybe.priors.basic.HalfCauchyPrior method) (baybe.priors.basic.HalfNormalPrior method) (baybe.priors.basic.LogNormalPrior method) (baybe.priors.basic.NormalPrior method) (baybe.priors.basic.SmoothedBoxPrior method) (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) (baybe.searchspace.continuous.SubspaceContinuous method) (baybe.searchspace.core.SearchSpace method) (baybe.searchspace.discrete.SubspaceDiscrete method) (baybe.serialization.mixin.SerialMixin method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.custom.CustomONNXSurrogate method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate method) (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory method) (baybe.surrogates.linear.BayesianLinearSurrogate method) (baybe.surrogates.naive.MeanPredictionSurrogate method) (baybe.surrogates.ngboost.NGBoostSurrogate method) (baybe.surrogates.random_forest.RandomForestSurrogate method) (baybe.targets.base.Target method) (baybe.targets.binary.BinaryTarget method) (baybe.targets.numerical.NumericalTarget method) (baybe.utils.interval.Interval method) to_factory() (baybe.kernels.base.BasicKernel method) (baybe.kernels.base.CompositeKernel method) (baybe.kernels.base.Kernel method) (baybe.kernels.basic.LinearKernel method) (baybe.kernels.basic.MaternKernel method) (baybe.kernels.basic.PeriodicKernel method) (baybe.kernels.basic.PiecewisePolynomialKernel method) (baybe.kernels.basic.PolynomialKernel method) (baybe.kernels.basic.RBFKernel method) (baybe.kernels.basic.RFFKernel method) (baybe.kernels.basic.RQKernel method) (baybe.kernels.composite.AdditiveKernel method) (baybe.kernels.composite.ProductKernel method) (baybe.kernels.composite.ScaleKernel method) to_gpytorch() (baybe.kernels.base.BasicKernel method) (baybe.kernels.base.CompositeKernel method) (baybe.kernels.base.Kernel method) (baybe.kernels.basic.LinearKernel method) (baybe.kernels.basic.MaternKernel method) (baybe.kernels.basic.PeriodicKernel method) (baybe.kernels.basic.PiecewisePolynomialKernel method) (baybe.kernels.basic.PolynomialKernel method) (baybe.kernels.basic.RBFKernel method) (baybe.kernels.basic.RFFKernel method) (baybe.kernels.basic.RQKernel method) (baybe.kernels.composite.AdditiveKernel method) (baybe.kernels.composite.ProductKernel method) (baybe.kernels.composite.ScaleKernel method) (baybe.priors.base.Prior method) (baybe.priors.basic.BetaPrior method) (baybe.priors.basic.GammaPrior method) (baybe.priors.basic.HalfCauchyPrior method) (baybe.priors.basic.HalfNormalPrior method) (baybe.priors.basic.LogNormalPrior method) (baybe.priors.basic.NormalPrior method) (baybe.priors.basic.SmoothedBoxPrior method) to_json() (baybe.acquisition.acqfs.ExpectedImprovement method) (baybe.acquisition.acqfs.LogExpectedImprovement method) (baybe.acquisition.acqfs.PosteriorMean method) (baybe.acquisition.acqfs.PosteriorStandardDeviation method) (baybe.acquisition.acqfs.ProbabilityOfImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qProbabilityOfImprovement method) (baybe.acquisition.acqfs.qSimpleRegret method) (baybe.acquisition.acqfs.qThompsonSampling method) (baybe.acquisition.acqfs.qUpperConfidenceBound method) (baybe.acquisition.acqfs.UpperConfidenceBound method) (baybe.acquisition.base.AcquisitionFunction method) (baybe.campaign.Campaign method) (baybe.constraints.base.CardinalityConstraint method) (baybe.constraints.base.Constraint method) (baybe.constraints.base.ContinuousConstraint method) (baybe.constraints.base.ContinuousNonlinearConstraint method) (baybe.constraints.base.DiscreteConstraint method) (baybe.constraints.conditions.Condition method) (baybe.constraints.conditions.SubSelectionCondition method) (baybe.constraints.conditions.ThresholdCondition method) (baybe.constraints.continuous.ContinuousCardinalityConstraint method) (baybe.constraints.continuous.ContinuousLinearConstraint method) (baybe.constraints.discrete.DiscreteCardinalityConstraint method) (baybe.constraints.discrete.DiscreteCustomConstraint method) (baybe.constraints.discrete.DiscreteDependenciesConstraint method) (baybe.constraints.discrete.DiscreteExcludeConstraint method) (baybe.constraints.discrete.DiscreteLinkedParametersConstraint method) (baybe.constraints.discrete.DiscreteNoLabelDuplicatesConstraint method) (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint method) (baybe.constraints.discrete.DiscreteProductConstraint method) (baybe.constraints.discrete.DiscreteSumConstraint method) (baybe.kernels.base.BasicKernel method) (baybe.kernels.base.CompositeKernel method) (baybe.kernels.base.Kernel method) (baybe.kernels.basic.LinearKernel method) (baybe.kernels.basic.MaternKernel method) (baybe.kernels.basic.PeriodicKernel method) (baybe.kernels.basic.PiecewisePolynomialKernel method) (baybe.kernels.basic.PolynomialKernel method) (baybe.kernels.basic.RBFKernel method) (baybe.kernels.basic.RFFKernel method) (baybe.kernels.basic.RQKernel method) (baybe.kernels.composite.AdditiveKernel method) (baybe.kernels.composite.ProductKernel method) (baybe.kernels.composite.ScaleKernel method) (baybe.objectives.base.Objective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.single.SingleTargetObjective method) (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.base.Parameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) (baybe.priors.base.Prior method) (baybe.priors.basic.BetaPrior method) (baybe.priors.basic.GammaPrior method) (baybe.priors.basic.HalfCauchyPrior method) (baybe.priors.basic.HalfNormalPrior method) (baybe.priors.basic.LogNormalPrior method) (baybe.priors.basic.NormalPrior method) (baybe.priors.basic.SmoothedBoxPrior method) (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) (baybe.searchspace.continuous.SubspaceContinuous method) (baybe.searchspace.core.SearchSpace method) (baybe.searchspace.discrete.SubspaceDiscrete method) (baybe.serialization.mixin.SerialMixin method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.custom.CustomONNXSurrogate method) (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate method) (baybe.surrogates.gaussian_process.kernel_factory.PlainKernelFactory method) (baybe.surrogates.linear.BayesianLinearSurrogate method) (baybe.surrogates.naive.MeanPredictionSurrogate method) (baybe.surrogates.ngboost.NGBoostSurrogate method) (baybe.surrogates.random_forest.RandomForestSurrogate method) (baybe.targets.base.Target method) (baybe.targets.binary.BinaryTarget method) (baybe.targets.numerical.NumericalTarget method) (baybe.utils.interval.Interval method) to_keep (baybe.utils.dataframe.filter_df parameter), [1] to_kernel_factory() (in module baybe.surrogates.gaussian_process.kernel_factory) to_ndarray() (baybe.utils.interval.Interval method) to_objective() (baybe.targets.base.Target method) (baybe.targets.binary.BinaryTarget method) (baybe.targets.numerical.NumericalTarget method) (in module baybe.objectives.base) to_polars() (baybe.constraints.conditions.Condition method) (baybe.constraints.conditions.SubSelectionCondition method) (baybe.constraints.conditions.ThresholdCondition method) to_searchspace() (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.base.Parameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) (baybe.searchspace.continuous.SubspaceContinuous method) (baybe.searchspace.discrete.SubspaceDiscrete method) (in module baybe.searchspace.core) to_string() (in module baybe.utils.plotting) to_subspace() (baybe.parameters.base.ContinuousParameter method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalContinuousParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) to_tensor() (baybe.utils.interval.Interval method) (in module baybe.utils.dataframe) to_tuple() (baybe.utils.interval.Interval method) (in module baybe.utils.basic) toggle_discrete_candidates() (baybe.campaign.Campaign method) tolerance (baybe.constraints.conditions.ThresholdCondition attribute) (baybe.parameters.numerical.NumericalDiscreteParameter attribute) (baybe.searchspace.discrete.SubspaceDiscrete.from_simplex parameter), [1] TOPOLOGICALTORSION (baybe.parameters.enum.SubstanceEncoding attribute) transform() (baybe.objectives.base.Objective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.single.SingleTargetObjective method) (baybe.parameters.base.DiscreteParameter method) (baybe.parameters.categorical.CategoricalParameter method) (baybe.parameters.categorical.TaskParameter method) (baybe.parameters.custom.CustomDiscreteParameter method) (baybe.parameters.numerical.NumericalDiscreteParameter method) (baybe.parameters.substance.SubstanceParameter method) (baybe.searchspace.continuous.SubspaceContinuous method) (baybe.searchspace.core.SearchSpace method) (baybe.searchspace.discrete.SubspaceDiscrete method) (baybe.targets.base.Target method) (baybe.targets.binary.BinaryTarget method) (baybe.targets.numerical.NumericalTarget method) (baybe.utils.scaling.ColumnTransformer method) transformation (baybe.targets.numerical.NumericalTarget attribute) TRIANGULAR (baybe.targets.enum.TargetTransformation attribute) triangular_transform() (in module baybe.targets.transforms) TwoPhaseMetaRecommender (class in baybe.recommenders.meta.sequential) type (baybe.searchspace.core.SearchSpace property) U UnidentifiedSubclassError UnmatchedAttributeError unstructure_base() (in module baybe.serialization.core) UnusedObjectWarning upper (baybe.targets.transforms.bell_transform parameter), [1] (baybe.targets.transforms.linear_transform parameter), [1] (baybe.targets.transforms.triangular_transform parameter), [1] (baybe.utils.interval.Interval attribute) UpperConfidenceBound (class in baybe.acquisition.acqfs) use_fallback_constructor_hook() (in module baybe.utils.interval) use_torch (baybe.utils.dataframe.arrays_to_dataframes parameter), [1] USR (baybe.parameters.enum.SubstanceEncoding attribute) USRCAT (baybe.parameters.enum.SubstanceEncoding attribute) V val (baybe.utils.boolean.strtobool parameter), [1] validate_cardinality_constraints_are_nonoverlapping() (in module baybe.constraints.validation) validate_compatibility() (baybe.surrogates.custom.CustomONNXSurrogate class method) validate_config() (baybe.campaign.Campaign class method) validate_constraints() (in module baybe.constraints.validation) validate_custom_architecture_cls() (in module baybe.surrogates.validation) validate_decorrelation() (in module baybe.parameters.validation) validate_is_finite() (in module baybe.parameters.validation) validate_not_nan() (in module baybe.utils.validation) validate_parameter_names() (in module baybe.searchspace.validation) validate_parameters() (in module baybe.searchspace.validation) validate_searchspace_from_config() (in module baybe.searchspace.core) validate_simplex_subspace_from_config() (in module baybe.searchspace.discrete) validate_unique_values() (in module baybe.parameters.validation) validator (baybe.constraints.discrete.DiscreteCustomConstraint attribute) value (baybe.telemetry.telemetry_record_value parameter), [1] (baybe.utils.conversion.fraction_to_float parameter), [1] values (baybe.objectives.desirability.scalarize parameter), [1] (baybe.parameters.base.DiscreteParameter property) (baybe.parameters.categorical.CategoricalParameter property) (baybe.parameters.categorical.TaskParameter property) (baybe.parameters.custom.CustomDiscreteParameter property) (baybe.parameters.numerical.NumericalDiscreteParameter property) (baybe.parameters.substance.SubstanceParameter property) variance_initial_value (baybe.kernels.basic.LinearKernel attribute) variance_prior (baybe.kernels.basic.LinearKernel attribute) VARNAME_NUMPY_USE_SINGLE_PRECISION (in module baybe.utils.numerical) VARNAME_TORCH_USE_SINGLE_PRECISION (in module baybe.utils.torch) VSA (baybe.parameters.enum.SubstanceEncoding attribute) W weights (baybe.objectives.desirability.DesirabilityObjective attribute) (baybe.objectives.desirability.scalarize parameter), [1] (baybe.utils.numerical.geom_mean parameter), [1] WHIM (baybe.parameters.enum.SubstanceEncoding attribute) X x (baybe.utils.numerical.closer_element parameter), [1] X_pending (baybe.acquisition.partial.PartialAcquisitionFunction.set_X_pending parameter), [1] Y y (baybe.utils.numerical.closer_element parameter), [1]