Index Symbols | _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z Symbols **fit_params (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit_transform parameter), [1] **kwargs (baybe.insights.shap.SHAPInsight.plot parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit_predict parameter), [1] (baybe.utils.dataframe.create_fake_input parameter), [1] **params (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.set_params parameter), [1] *fields (baybe.utils.conversion.to_string parameter), [1] *x (baybe.utils.dataframe.to_tensor parameter), [1] ------- (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.transform 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.qExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qLogNParEGO method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.IncompatibleArgumentError method) (baybe.exceptions.IncompatibleExplainerError method) (baybe.exceptions.IncompatibleSearchSpaceError method) (baybe.exceptions.IncompatibleSurrogateError method) (baybe.exceptions.IncompleteMeasurementsError method) (baybe.exceptions.InfeasibilityError method) (baybe.exceptions.InputDataTypeWarning method) (baybe.exceptions.InvalidSurrogateModelError method) (baybe.exceptions.InvalidTargetValueError method) (baybe.exceptions.MinimumCardinalityViolatedWarning method) (baybe.exceptions.ModelNotTrainedError method) (baybe.exceptions.NoMCAcquisitionFunctionError method) (baybe.exceptions.NoMeasurementsError method) (baybe.exceptions.NoRecommendersLeftError method) (baybe.exceptions.NotEnoughPointsLeftError method) (baybe.exceptions.NothingToSimulateError method) (baybe.exceptions.NumericalUnderflowError method) (baybe.exceptions.OptionalImportError method) (baybe.exceptions.SearchSpaceMatchWarning method) (baybe.exceptions.UnidentifiedSubclassError method) (baybe.exceptions.UnmatchedAttributeError method) (baybe.exceptions.UnusedObjectWarning method) (baybe.insights.shap.SHAPInsight 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.botorch.ChainedMCObjective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.pareto.ParetoObjective 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.BaseSequentialMetaRecommender 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.composite.CompositeSurrogate 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.botorch.AffinePosteriorTransform method) (baybe.targets.numerical.NumericalTarget method) (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) (baybe.utils.basic.classproperty method) (baybe.utils.basic.Dummy method) (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) (baybe.utils.interval.InfiniteIntervalError method) (baybe.utils.interval.Interval method) (baybe.utils.metadata.MeasurableMetadata method) (baybe.utils.metadata.Metadata 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.IncompatibleArgumentError method) (baybe.exceptions.IncompatibleExplainerError method) (baybe.exceptions.IncompatibleSearchSpaceError method) (baybe.exceptions.IncompatibleSurrogateError method) (baybe.exceptions.IncompleteMeasurementsError method) (baybe.exceptions.InfeasibilityError method) (baybe.exceptions.InputDataTypeWarning method) (baybe.exceptions.InvalidSurrogateModelError method) (baybe.exceptions.InvalidTargetValueError method) (baybe.exceptions.MinimumCardinalityViolatedWarning method) (baybe.exceptions.ModelNotTrainedError method) (baybe.exceptions.NoMCAcquisitionFunctionError method) (baybe.exceptions.NoMeasurementsError method) (baybe.exceptions.NoRecommendersLeftError method) (baybe.exceptions.NotEnoughPointsLeftError method) (baybe.exceptions.NothingToSimulateError method) (baybe.exceptions.NumericalUnderflowError method) (baybe.exceptions.OptionalImportError method) (baybe.exceptions.SearchSpaceMatchWarning 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.qExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qExpectedImprovement attribute) (baybe.acquisition.acqfs.qKnowledgeGradient attribute) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogExpectedImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qLogNParEGO attribute) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance attribute) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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) abs() (baybe.targets.numerical.NumericalTarget method) (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) AbsoluteTransformation (class in baybe.transformations.basic) abstract (baybe.utils.basic.get_baseclasses parameter), [1] (baybe.utils.basic.get_subclasses parameter), [1] acquisition_function (baybe.campaign.Campaign.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender attribute) (baybe.recommenders.pure.bayesian.base.BayesianRecommender.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.acquisition_values parameter), [1] acquisition_values() (baybe.campaign.Campaign method) (baybe.recommenders.pure.bayesian.base.BayesianRecommender method) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender method) AcquisitionFunction (class in baybe.acquisition.base) activate_parameter() (in module baybe.parameters.utils) active_values (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) add_fake_measurements() (in module baybe.utils.dataframe) add_measurements() (baybe.campaign.Campaign method) add_module() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) add_noise_to_perturb_degenerate_rows() (in module baybe.utils.dataframe) add_parameter_noise() (in module baybe.utils.dataframe) add_type() (in module baybe.serialization.core) AdditiveKernel (class in baybe.kernels.composite) AdditiveTransformation (class in baybe.transformations.composite) affected (baybe.utils.augmentation.df_apply_dependency_augmentation parameter), [1] affected_parameters (baybe.constraints.discrete.DiscreteDependenciesConstraint attribute) AffinePosteriorTransform (class in baybe.targets.botorch) AffineTransformation (class in baybe.transformations.basic) allow_extra (baybe.objectives.base.Objective.transform parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.transform parameter), [1] (baybe.objectives.pareto.ParetoObjective.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.pareto.ParetoObjective.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.campaign.Campaign attribute) (baybe.recommenders.naive.NaiveHybridSpaceRecommender property) (baybe.recommenders.pure.base.PureRecommender property) (baybe.recommenders.pure.bayesian.base.BayesianRecommender property) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender property) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender property) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender property) allow_recommending_already_recommended (baybe.campaign.Campaign attribute) allow_recommending_pending_experiments (baybe.campaign.Campaign attribute) (baybe.recommenders.naive.NaiveHybridSpaceRecommender property) (baybe.recommenders.pure.base.PureRecommender property) (baybe.recommenders.pure.bayesian.base.BayesianRecommender property) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender property) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender property) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender property) allow_repeated_recommendations (baybe.recommenders.naive.NaiveHybridSpaceRecommender property) (baybe.recommenders.pure.base.PureRecommender property) (baybe.recommenders.pure.bayesian.base.BayesianRecommender property) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender property) (baybe.recommenders.pure.nonpredictive.base.NonPredictiveRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.GaussianMixtureClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.KMeansClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.PAMClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.clustering.SKLearnClusteringRecommender property) (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender property) (baybe.recommenders.pure.nonpredictive.sampling.RandomRecommender property) allowed (baybe.utils.boolean.check_if_in parameter), [1] alpha (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement attribute) (baybe.acquisition.utils.make_partitioning parameter), [1] (baybe.priors.basic.BetaPrior attribute) always_call (baybe.objectives.botorch.ChainedMCObjective.register_forward_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_hook parameter), [1] anchors (baybe.targets.numerical.NumericalTarget.normalized_sigmoid parameter), [1] (baybe.transformations.basic.SigmoidTransformation.from_anchors parameter), [1] apply() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) array (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.utils.numerical.closest_element parameter), [1] arrays_to_dataframes() (in module baybe.utils.dataframe) as_pre_transformation (baybe.objectives.desirability.DesirabilityObjective attribute) ATOMPAIR (baybe.parameters.enum.SubstanceEncoding attribute) AUTOCORR (baybe.parameters.enum.SubstanceEncoding attribute) AVALON (baybe.parameters.enum.SubstanceEncoding attribute) B b (baybe.priors.basic.SmoothedBoxPrior attribute) background_data (baybe.insights.shap.SHAPInsight attribute) base_kernel (baybe.kernels.composite.ScaleKernel attribute) base_kernels (baybe.kernels.composite.AdditiveKernel attribute) (baybe.kernels.composite.ProductKernel attribute) base_predictor (baybe.surrogates.utils.batchify_ensemble_predictor parameter), [1] BaseSequentialMetaRecommender (class in baybe.recommenders.meta.sequential) BasicKernel (class in baybe.kernels.base) batch_size (baybe.campaign.Campaign.acquisition_values parameter), [1] (baybe.campaign.Campaign.get_acquisition_function parameter), [1] (baybe.campaign.Campaign.get_surrogate parameter), [1] (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.utils module baybe.constraints.validation module baybe.exceptions module baybe.insights module baybe.insights.shap module baybe.kernels module baybe.kernels.base module baybe.kernels.basic module baybe.kernels.composite module baybe.objectives module baybe.objectives.base module baybe.objectives.botorch module baybe.objectives.desirability module baybe.objectives.enum module baybe.objectives.pareto module baybe.objectives.single module baybe.objectives.validation 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.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.composite 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.botorch module baybe.targets.enum module baybe.targets.numerical module baybe.targets.transforms module baybe.targets.utils module baybe.transformations module baybe.transformations.base module baybe.transformations.basic module baybe.transformations.composite module baybe.transformations.utils module baybe.utils module baybe.utils.augmentation module baybe.utils.basic module baybe.utils.boolean module baybe.utils.chemistry module baybe.utils.clustering_algorithms module baybe.utils.clustering_algorithms.third_party module baybe.utils.clustering_algorithms.third_party.kmedoids module baybe.utils.conversion module baybe.utils.dataframe module baybe.utils.interval module baybe.utils.memory module baybe.utils.metadata module baybe.utils.numerical 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) BCUT2D (baybe.parameters.enum.SubstanceEncoding attribute) BellTransformation (class in baybe.transformations.basic) 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) bfloat16() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) 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.constraints.continuous.ContinuousCardinalityConstraint.get_absolute_thresholds parameter), [1] (baybe.parameters.numerical.NumericalContinuousParameter attribute) (baybe.searchspace.continuous.SubspaceContinuous.from_bounds parameter), [1] (baybe.targets.numerical.NumericalTarget.from_legacy_interface parameter), [1] buffers() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) bytes_to_human_readable() (in module baybe.utils.memory) C callable_ (baybe.utils.basic.match_attributes parameter), [1] campaign (baybe.insights.shap.SHAPInsight.from_campaign parameter), [1] (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.transfer_learning.simulate_transfer_learning parameter), [1] Campaign (class in baybe.campaign) candidates (baybe.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] (baybe.campaign.Campaign.acquisition_values parameter), [1] (baybe.campaign.Campaign.posterior parameter), [1] (baybe.campaign.Campaign.posterior_stats parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.acquisition_values parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.posterior parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.posterior_stats parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.posterior parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.posterior_stats parameter), [1] (baybe.surrogates.base.Surrogate.posterior parameter), [1] (baybe.surrogates.base.Surrogate.posterior_stats parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.posterior parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.posterior_stats parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.posterior parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.posterior_stats parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.posterior parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.posterior_stats parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.posterior parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.posterior_stats parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.posterior parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.posterior_stats parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.posterior parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.posterior_stats 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.transformations.basic.BellTransformation attribute) (baybe.transformations.basic.SigmoidTransformation attribute) (baybe.utils.interval.Interval property) chain() (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) ChainedMCObjective (class in baybe.objectives.botorch) ChainedTransformation (class in baybe.transformations.composite) check_if_in() (in module baybe.utils.boolean) check_maximum (baybe.constraints.utils.is_cardinality_fulfilled parameter), [1] check_minimum (baybe.constraints.utils.is_cardinality_fulfilled parameter), [1] children() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) ChoiceValue (in module baybe.targets.binary) clamp() (baybe.targets.numerical.NumericalTarget method) (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) (baybe.utils.interval.Interval method) ClampingTransformation (class in baybe.transformations.basic) 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] (baybe.utils.metadata.to_metadata parameter), [1] cluster_centers_ (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids attribute) coefficients (baybe.constraints.continuous.ContinuousLinearConstraint attribute) column_groups (baybe.utils.augmentation.df_apply_permutation_augmentation parameter), [1] columns (baybe.utils.dataframe.handle_missing_values parameter), [1] ColumnTransformer (class in baybe.utils.scaling) combine_affine_transformations() (in module baybe.transformations.utils) combine_numerical_targets() (in module baybe.targets.utils) 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) compile() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) complement (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] (baybe.utils.dataframe.filter_df parameter), [1] compose() (in module baybe.utils.basic) compose_two() (in module baybe.utils.basic) CompositeKernel (class in baybe.kernels.base) CompositeSurrogate (class in baybe.surrogates.composite) compress_transformations() (in module baybe.transformations.utils) compute_ref_point() (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement static method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement static method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement static method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement static method) 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 (baybe.constraints.validation.validate_cardinality_constraint_parameter_bounds 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_to_float() (in module baybe.utils.basic) convert_transformation() (in module baybe.transformations.utils) converter (in module baybe.serialization.core) ConvertibleToInterval (in module baybe.utils.interval) ConvertibleToMeasurableMetadata (in module baybe.utils.metadata) cpu() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) create() (baybe.utils.interval.Interval class method) create_fake_input() (in module baybe.utils.dataframe) cuda() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) CUSTOM (baybe.parameters.enum.CustomEncoding attribute) CustomDiscreteParameter (class in baybe.parameters.custom) CustomEncoding (class in baybe.parameters.enum) CustomONNXSurrogate (class in baybe.surrogates.custom) CustomTransformation (class in baybe.transformations.basic) cutoffs (baybe.targets.numerical.NumericalTarget.match_triangular parameter), [1] (baybe.targets.numerical.NumericalTarget.normalized_ramp parameter), [1] (baybe.transformations.basic.ClampingTransformation attribute) (baybe.transformations.basic.TriangularTransformation attribute) D data (baybe.campaign.Campaign.add_measurements parameter), [1] (baybe.campaign.Campaign.update_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.insights.shap.make_explainer_for_surrogate parameter), [1] (baybe.insights.shap.SHAPInsight.explain parameter), [1] (baybe.insights.shap.SHAPInsight.explain_target parameter), [1] (baybe.insights.shap.SHAPInsight.plot parameter), [1] (baybe.objectives.base.Objective.transform parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.transform parameter), [1] (baybe.objectives.pareto.ParetoObjective.transform parameter), [1] (baybe.objectives.single.SingleTargetObjective.transform parameter), [1] (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) (baybe.utils.dataframe.add_fake_measurements parameter), [1] (baybe.utils.dataframe.add_parameter_noise parameter), [1] (baybe.utils.dataframe.handle_missing_values parameter), [1] (baybe.utils.validation.validate_objective_input parameter), [1] (baybe.utils.validation.validate_parameter_input parameter), [1] (baybe.utils.validation.validate_target_input parameter), [1] decorrelate (baybe.parameters.custom.CustomDiscreteParameter attribute) (baybe.parameters.substance.SubstanceParameter attribute) deep (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.get_params parameter), [1] DefaultKernelFactory (class in baybe.surrogates.gaussian_process.presets.default) dependencies (baybe.constraints.discrete.DiscretePermutationInvarianceConstraint attribute) DeprecationError descending (baybe.targets.numerical.NumericalTarget.normalized_ramp parameter), [1] description (baybe.objectives.base.Objective property) (baybe.objectives.desirability.DesirabilityObjective property) (baybe.objectives.pareto.ParetoObjective property) (baybe.objectives.single.SingleTargetObjective 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) (baybe.targets.base.Target property) (baybe.targets.binary.BinaryTarget property) (baybe.targets.numerical.NumericalTarget property) (baybe.utils.metadata.MeasurableMetadata attribute) (baybe.utils.metadata.Metadata attribute) deserialize_dataframe() (in module baybe.serialization.utils) DesirabilityObjective (class in baybe.objectives.desirability) destination (baybe.objectives.botorch.ChainedMCObjective.state_dict parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.state_dict parameter), [1] device (baybe.objectives.botorch.ChainedMCObjective.cuda parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.ipu parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.mtia parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.to parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.to_empty parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.xpu parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.cuda parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.ipu parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.mtia parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.to parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.to_empty parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.xpu parameter), [1] 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.constraints.utils.is_cardinality_fulfilled parameter), [1] (baybe.objectives.base.Objective.transform parameter), [1] (baybe.objectives.desirability.DesirabilityObjective.transform parameter), [1] (baybe.objectives.pareto.ParetoObjective.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.normalize_input_dtypes 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.qExpectedHypervolumeImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.from_dict parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.from_dict parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.from_dict parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.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.pareto.ParetoObjective.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.BaseSequentialMetaRecommender.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.composite.CompositeSurrogate.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.transformations.base.MonotonicTransformation.from_dict parameter), [1] (baybe.transformations.base.Transformation.from_dict parameter), [1] (baybe.transformations.basic.AbsoluteTransformation.from_dict parameter), [1] (baybe.transformations.basic.AffineTransformation.from_dict parameter), [1] (baybe.transformations.basic.BellTransformation.from_dict parameter), [1] (baybe.transformations.basic.ClampingTransformation.from_dict parameter), [1] (baybe.transformations.basic.CustomTransformation.from_dict parameter), [1] (baybe.transformations.basic.ExponentialTransformation.from_dict parameter), [1] (baybe.transformations.basic.IdentityTransformation.from_dict parameter), [1] (baybe.transformations.basic.LogarithmicTransformation.from_dict parameter), [1] (baybe.transformations.basic.PowerTransformation.from_dict parameter), [1] (baybe.transformations.basic.SigmoidTransformation.from_dict parameter), [1] (baybe.transformations.basic.TriangularTransformation.from_dict parameter), [1] (baybe.transformations.basic.TwoSidedAffineTransformation.from_dict parameter), [1] (baybe.transformations.composite.AdditiveTransformation.from_dict parameter), [1] (baybe.transformations.composite.ChainedTransformation.from_dict parameter), [1] (baybe.transformations.composite.MultiplicativeTransformation.from_dict parameter), [1] (baybe.utils.basic.group_duplicate_values parameter), [1] (baybe.utils.interval.Interval.from_dict parameter), [1] (baybe.utils.metadata.MeasurableMetadata.from_dict parameter), [1] (baybe.utils.metadata.Metadata.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) double() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) drop (baybe.utils.dataframe.handle_missing_values parameter), [1] dry_run (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] dst_type (baybe.objectives.botorch.ChainedMCObjective.type parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.type parameter), [1] dtype (baybe.objectives.botorch.ChainedMCObjective.to parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.to 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() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform 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.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.qExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qLogNParEGO method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.conditions.Condition method) (baybe.constraints.conditions.SubSelectionCondition method) (baybe.constraints.conditions.ThresholdCondition method) (baybe.targets.botorch.AffinePosteriorTransform method) exclude (baybe.campaign.Campaign.toggle_discrete_candidates parameter), [1] exclude_list (baybe.utils.dataframe.df_uncorrelated_features parameter), [1] exp() (baybe.targets.numerical.NumericalTarget method) 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) explain() (baybe.insights.shap.SHAPInsight method) explain_target() (baybe.insights.shap.SHAPInsight method) explainer_cls (baybe.insights.shap.make_explainer_for_surrogate parameter), [1] (baybe.insights.shap.SHAPInsight.from_campaign parameter), [1] (baybe.insights.shap.SHAPInsight.from_recommender parameter), [1] explainers (baybe.insights.shap.SHAPInsight attribute) EXPLAINERS (in module baybe.insights.shap) explanation_index (baybe.insights.shap.SHAPInsight.plot parameter), [1] exponent (baybe.targets.numerical.NumericalTarget.match_power parameter), [1] (baybe.targets.numerical.NumericalTarget.power parameter), [1] (baybe.transformations.basic.PowerTransformation attribute) ExponentialTransformation (class in baybe.transformations.basic) 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] extra_repr() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) F factor (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.transformations.basic.AffineTransformation attribute) factory (baybe.parameters.utils.get_parameters_from_dataframe parameter), [1] failure_value (baybe.targets.binary.BinaryTarget attribute) FARTHEST (baybe.recommenders.pure.nonpredictive.sampling.FPSInitialization 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.composite.CompositeSurrogate 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.clustering_algorithms.third_party.kmedoids.KMedoids method) (baybe.utils.scaling.ColumnTransformer method) fit_predict() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) fit_transform() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) float() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) fn (baybe.objectives.botorch.ChainedMCObjective.apply parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.apply parameter), [1] forward() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) FPS (baybe.utils.sampling_algorithms.DiscreteSamplingMethod attribute) FPSInitialization (class in baybe.recommenders.pure.nonpredictive.sampling) FPSRecommender (class in baybe.recommenders.pure.nonpredictive.sampling) fraction_to_float() (in module baybe.utils.conversion) from_anchors() (baybe.transformations.basic.SigmoidTransformation class method) from_bounds() (baybe.searchspace.continuous.SubspaceContinuous class method) from_campaign() (baybe.insights.shap.SHAPInsight 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.qExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qExpectedImprovement class method) (baybe.acquisition.acqfs.qKnowledgeGradient class method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qLogExpectedImprovement class method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qLogNParEGO class method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance class method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.pareto.ParetoObjective 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.BaseSequentialMetaRecommender 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.composite.CompositeSurrogate 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.transformations.base.MonotonicTransformation class method) (baybe.transformations.base.Transformation class method) (baybe.transformations.basic.AbsoluteTransformation class method) (baybe.transformations.basic.AffineTransformation class method) (baybe.transformations.basic.BellTransformation class method) (baybe.transformations.basic.ClampingTransformation class method) (baybe.transformations.basic.CustomTransformation class method) (baybe.transformations.basic.ExponentialTransformation class method) (baybe.transformations.basic.IdentityTransformation class method) (baybe.transformations.basic.LogarithmicTransformation class method) (baybe.transformations.basic.PowerTransformation class method) (baybe.transformations.basic.SigmoidTransformation class method) (baybe.transformations.basic.TriangularTransformation class method) (baybe.transformations.basic.TwoSidedAffineTransformation class method) (baybe.transformations.composite.AdditiveTransformation class method) (baybe.transformations.composite.ChainedTransformation class method) (baybe.transformations.composite.MultiplicativeTransformation class method) (baybe.utils.interval.Interval class method) (baybe.utils.metadata.MeasurableMetadata class method) (baybe.utils.metadata.Metadata class method) from_erroneous_callable() (baybe.utils.basic.UncertainBool 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.qExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qExpectedImprovement class method) (baybe.acquisition.acqfs.qKnowledgeGradient class method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qLogExpectedImprovement class method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qLogNParEGO class method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance class method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement class method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement class method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.pareto.ParetoObjective 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.BaseSequentialMetaRecommender 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.composite.CompositeSurrogate 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.transformations.base.MonotonicTransformation class method) (baybe.transformations.base.Transformation class method) (baybe.transformations.basic.AbsoluteTransformation class method) (baybe.transformations.basic.AffineTransformation class method) (baybe.transformations.basic.BellTransformation class method) (baybe.transformations.basic.ClampingTransformation class method) (baybe.transformations.basic.CustomTransformation class method) (baybe.transformations.basic.ExponentialTransformation class method) (baybe.transformations.basic.IdentityTransformation class method) (baybe.transformations.basic.LogarithmicTransformation class method) (baybe.transformations.basic.PowerTransformation class method) (baybe.transformations.basic.SigmoidTransformation class method) (baybe.transformations.basic.TriangularTransformation class method) (baybe.transformations.basic.TwoSidedAffineTransformation class method) (baybe.transformations.composite.AdditiveTransformation class method) (baybe.transformations.composite.ChainedTransformation class method) (baybe.transformations.composite.MultiplicativeTransformation class method) (baybe.utils.interval.Interval class method) (baybe.utils.metadata.MeasurableMetadata class method) (baybe.utils.metadata.Metadata class method) from_legacy_interface() (baybe.targets.numerical.NumericalTarget class method) from_margins() (baybe.transformations.basic.TriangularTransformation class method) from_modern_interface() (baybe.targets.numerical.NumericalTarget 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_recommender() (baybe.insights.shap.SHAPInsight class method) from_replication() (baybe.surrogates.composite.CompositeSurrogate class method) from_simplex() (baybe.searchspace.discrete.SubspaceDiscrete class method) from_surrogate() (baybe.insights.shap.SHAPInsight class method) from_values_mapped_to_unit_interval() (baybe.transformations.basic.AffineTransformation class method) from_width() (baybe.transformations.basic.TriangularTransformation class method) full_factorial (baybe.searchspace.continuous.SubspaceContinuous property) function (baybe.transformations.basic.CustomTransformation attribute) 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) get_absolute_thresholds() (baybe.constraints.continuous.ContinuousCardinalityConstraint method) get_acquisition_function() (baybe.campaign.Campaign method) (baybe.recommenders.pure.bayesian.base.BayesianRecommender method) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender method) get_baseclasses() (in module baybe.utils.basic) get_buffer() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) get_candidates() (baybe.searchspace.discrete.SubspaceDiscrete method) get_canonical_smiles() (in module baybe.utils.chemistry) get_codomain() (baybe.targets.numerical.NumericalTarget method) (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) get_comp_rep_parameter_indices() (baybe.searchspace.core.SearchSpace method) get_current_recommender() (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.BaseSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) get_extra_state() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) get_fingerprint_class() (in module baybe.utils.chemistry) get_image() (baybe.targets.numerical.NumericalTarget method) (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) 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_metadata_routing() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) get_next_recommender() (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.BaseSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) get_non_meta_recommender() (baybe.recommenders.meta.base.MetaRecommender method) (baybe.recommenders.meta.sequential.BaseSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.SequentialMetaRecommender method) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender method) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender method) get_parameter() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform 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_params() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) get_subclasses() (in module baybe.utils.basic) get_submodule() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) 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_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) 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 half() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) HalfCauchyPrior (class in baybe.priors.basic) HalfNormalPrior (class in baybe.priors.basic) handle_missing_values() (in module baybe.utils.dataframe) header (baybe.utils.conversion.to_string parameter), [1] hilberts_factory() (in module baybe.utils.basic) hook (baybe.objectives.botorch.ChainedMCObjective.register_forward_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_forward_pre_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_full_backward_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_full_backward_pre_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_load_state_dict_pre_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_pre_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_full_backward_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_full_backward_pre_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_load_state_dict_pre_hook parameter), [1] HYBRID (baybe.searchspace.core.SearchSpaceType attribute) hybrid_sampler (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) I IdentityTransformation (class in baybe.transformations.basic) 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] inactive_parameter_combinations() (baybe.constraints.continuous.ContinuousCardinalityConstraint method) (baybe.searchspace.continuous.SubspaceContinuous method) IncompatibilityError IncompatibleAcquisitionFunctionError IncompatibleArgumentError IncompatibleExplainerError IncompatibleSearchSpaceError IncompatibleSurrogateError IncompleteMeasurementsError IndependentGaussianSurrogate (class in baybe.surrogates.base) inertia_ (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids attribute) InfeasibilityError InfiniteIntervalError init (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids parameter), [1] 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.recommenders.pure.nonpredictive.sampling.FPSRecommender attribute) (baybe.utils.sampling_algorithms.farthest_point_sampling parameter), [1] input_labels (baybe.utils.dataframe.arrays_to_dataframes parameter), [1] InputDataTypeWarning INT (baybe.parameters.enum.CategoricalEncoding attribute) Interval (class in baybe.utils.interval) InvalidSurrogateModelError InvalidTargetValueError ipu() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) is_abstract() (in module baybe.utils.boolean) is_all_instance() (in module baybe.utils.basic) is_bounded (baybe.utils.interval.Interval property) is_cardinality_fulfilled() (in module baybe.constraints.utils) 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) (baybe.utils.metadata.MeasurableMetadata property) (baybe.utils.metadata.Metadata property) 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_inactive() (in module baybe.parameters.utils) is_left_bounded (baybe.utils.interval.Interval property) is_multi_output (baybe.objectives.base.Objective attribute) (baybe.objectives.desirability.DesirabilityObjective attribute) (baybe.objectives.pareto.ParetoObjective attribute) (baybe.objectives.single.SingleTargetObjective attribute) is_normalized (baybe.targets.numerical.NumericalTarget 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) is_shap_explainer() (in module baybe.insights.shap) is_stateful (baybe.recommenders.meta.base.MetaRecommender property) (baybe.recommenders.meta.sequential.BaseSequentialMetaRecommender property) (baybe.recommenders.meta.sequential.SequentialMetaRecommender property) (baybe.recommenders.meta.sequential.StreamingSequentialMetaRecommender property) (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender 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] J joint_acquisition_value() (baybe.campaign.Campaign method) (baybe.recommenders.pure.bayesian.base.BayesianRecommender method) (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender method) jointly (baybe.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] K keep_vars (baybe.objectives.botorch.ChainedMCObjective.state_dict parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.state_dict parameter), [1] 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) KMedoids (class in baybe.utils.clustering_algorithms.third_party.kmedoids) 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 labels_ (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids attribute) 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) LinearKernel (class in baybe.kernels.basic) LINGO (baybe.parameters.enum.SubstanceEncoding attribute) loc (baybe.priors.basic.LogNormalPrior attribute) (baybe.priors.basic.NormalPrior attribute) log() (baybe.targets.numerical.NumericalTarget method) LogarithmicTransformation (class in baybe.transformations.basic) 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.utils.interval.Interval attribute) lower_threshold (baybe.parameters.utils.is_inactive parameter), [1] lst_exclude (baybe.utils.dataframe.df_drop_single_value_columns parameter), [1] M MACCS (baybe.parameters.enum.SubstanceEncoding attribute) make_base_structure_hook() (in module baybe.serialization.core) make_dict_validator() (in module baybe.surrogates.validation) make_explainer_for_surrogate() (in module baybe.insights.shap) make_gp_from_preset() (in module baybe.surrogates.gaussian_process.presets.core) make_partitioning() (in module baybe.acquisition.utils) MAP (baybe.parameters.enum.SubstanceEncoding attribute) mapped_to_one (baybe.transformations.basic.AffineTransformation.from_values_mapped_to_unit_interval parameter), [1] mapped_to_zero (baybe.transformations.basic.AffineTransformation.from_values_mapped_to_unit_interval parameter), [1] mapping (baybe.utils.scaling.ColumnTransformer attribute) margins (baybe.targets.numerical.NumericalTarget.match_triangular parameter), [1] (baybe.transformations.basic.TriangularTransformation property) match_absolute() (baybe.targets.numerical.NumericalTarget class method) match_attributes() (in module baybe.utils.basic) match_bell() (baybe.targets.numerical.NumericalTarget class method) match_power() (baybe.targets.numerical.NumericalTarget class method) match_quadratic() (baybe.targets.numerical.NumericalTarget class method) match_triangular() (baybe.targets.numerical.NumericalTarget class method) match_value (baybe.targets.numerical.NumericalTarget.match_absolute parameter), [1] (baybe.targets.numerical.NumericalTarget.match_bell parameter), [1] (baybe.targets.numerical.NumericalTarget.match_power parameter), [1] (baybe.targets.numerical.NumericalTarget.match_quadratic parameter), [1] (baybe.targets.numerical.NumericalTarget.match_triangular parameter), [1] MaternKernel (class in baybe.kernels.basic) max (baybe.targets.numerical.NumericalTarget.clamp parameter), [1] 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_iter (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids parameter), [1] max_n_subspaces (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender attribute) 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) (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.compute_ref_point parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.compute_ref_point parameter), [1] MEAN (baybe.objectives.enum.Scalarizer attribute) MeanPredictionSurrogate (class in baybe.surrogates.naive) MeasurableMetadata (class in baybe.utils.metadata) measurements (baybe.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] (baybe.campaign.Campaign property) (baybe.insights.shap.SHAPInsight.from_recommender 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.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.acquisition_values 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] medoid_indices_ (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids attribute) memo (baybe.objectives.botorch.ChainedMCObjective.named_modules parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_modules parameter), [1] memory_format (baybe.objectives.botorch.ChainedMCObjective.to parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.to parameter), [1] MemorySize (class in baybe.searchspace.discrete) metadata (baybe.objectives.base.Objective attribute) (baybe.objectives.desirability.DesirabilityObjective attribute) (baybe.objectives.pareto.ParetoObjective attribute) (baybe.objectives.single.SingleTargetObjective attribute) (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.discrete.SubspaceDiscrete property) (baybe.targets.base.Target attribute) (baybe.targets.binary.BinaryTarget attribute) (baybe.targets.numerical.NumericalTarget attribute) (baybe.targets.numerical.NumericalTarget.from_legacy_interface parameter), [1] (baybe.targets.numerical.NumericalTarget.from_modern_interface parameter), [1] (baybe.targets.numerical.NumericalTarget.match_absolute parameter), [1] (baybe.targets.numerical.NumericalTarget.match_bell parameter), [1] (baybe.targets.numerical.NumericalTarget.match_power parameter), [1] (baybe.targets.numerical.NumericalTarget.match_quadratic parameter), [1] (baybe.targets.numerical.NumericalTarget.match_triangular parameter), [1] (baybe.targets.numerical.NumericalTarget.normalized_ramp parameter), [1] (baybe.targets.numerical.NumericalTarget.normalized_sigmoid parameter), [1] Metadata (class in baybe.utils.metadata) MetaRecommender (class in baybe.recommenders.meta.base) method (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids parameter), [1] (baybe.utils.sampling_algorithms.sample_numerical_df parameter), [1] metric (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids parameter), [1] MHFP (baybe.parameters.enum.SubstanceEncoding attribute) midpoint (baybe.transformations.basic.TwoSidedAffineTransformation attribute) min (baybe.targets.numerical.NumericalTarget.clamp parameter), [1] 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] minimize (baybe.targets.numerical.NumericalTarget attribute) (baybe.targets.numerical.NumericalTarget.from_modern_interface parameter), [1] MinimumCardinalityViolatedWarning misc (baybe.utils.metadata.MeasurableMetadata attribute) (baybe.utils.metadata.Metadata attribute) mode (baybe.objectives.botorch.ChainedMCObjective.train parameter), [1] (baybe.recommenders.meta.sequential.SequentialMetaRecommender attribute) (baybe.targets.botorch.AffinePosteriorTransform.train parameter), [1] (baybe.targets.numerical.NumericalTarget.from_legacy_interface parameter), [1] 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_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.utils baybe.constraints.validation baybe.exceptions baybe.insights baybe.insights.shap baybe.kernels baybe.kernels.base baybe.kernels.basic baybe.kernels.composite baybe.objectives baybe.objectives.base baybe.objectives.botorch baybe.objectives.desirability baybe.objectives.enum baybe.objectives.pareto baybe.objectives.single baybe.objectives.validation 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.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.composite 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.botorch baybe.targets.enum baybe.targets.numerical baybe.targets.transforms baybe.targets.utils baybe.transformations baybe.transformations.base baybe.transformations.basic baybe.transformations.composite baybe.transformations.utils baybe.utils baybe.utils.augmentation baybe.utils.basic baybe.utils.boolean baybe.utils.chemistry baybe.utils.clustering_algorithms baybe.utils.clustering_algorithms.third_party baybe.utils.clustering_algorithms.third_party.kmedoids baybe.utils.conversion baybe.utils.dataframe baybe.utils.interval baybe.utils.memory baybe.utils.metadata baybe.utils.numerical baybe.utils.random baybe.utils.sampling_algorithms baybe.utils.scaling baybe.utils.torch baybe.utils.validation module (baybe.objectives.botorch.ChainedMCObjective.add_module parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.set_submodule parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.add_module parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.set_submodule parameter), [1] modules() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) MonotonicTransformation (class in baybe.transformations.base) 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) mtia() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) MultiplicativeTransformation (class in baybe.transformations.composite) N n_batches_done (baybe.campaign.Campaign attribute) n_clusters (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids parameter), [1] 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_inactive_parameter_combinations (baybe.constraints.continuous.ContinuousCardinalityConstraint property) (baybe.searchspace.continuous.SubspaceContinuous property) 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_outputs (baybe.objectives.base.Objective property) (baybe.objectives.desirability.DesirabilityObjective property) (baybe.objectives.pareto.ParetoObjective property) (baybe.objectives.single.SingleTargetObjective property) 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_rows (baybe.utils.dataframe.create_fake_input parameter), [1] 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.objectives.botorch.ChainedMCObjective.add_module parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_buffer parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_parameter parameter), [1] (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.botorch.AffinePosteriorTransform.add_module parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_buffer parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_parameter parameter), [1] (baybe.targets.numerical.NumericalTarget attribute) (baybe.targets.numerical.NumericalTarget.from_legacy_interface parameter), [1] (baybe.targets.numerical.NumericalTarget.from_modern_interface parameter), [1] (baybe.targets.numerical.NumericalTarget.match_absolute parameter), [1] (baybe.targets.numerical.NumericalTarget.match_bell parameter), [1] (baybe.targets.numerical.NumericalTarget.match_power parameter), [1] (baybe.targets.numerical.NumericalTarget.match_quadratic parameter), [1] (baybe.targets.numerical.NumericalTarget.match_triangular parameter), [1] (baybe.targets.numerical.NumericalTarget.normalized_ramp parameter), [1] (baybe.targets.numerical.NumericalTarget.normalized_sigmoid parameter), [1] (baybe.utils.chemistry.name_to_smiles parameter), [1] name_to_smiles() (in module baybe.utils.chemistry) named_buffers() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) named_children() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) named_modules() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) named_parameters() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) 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] negate() (baybe.targets.numerical.NumericalTarget method) (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) 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 NoMeasurementsError non_inf_float() (in module baybe.utils.validation) non_nan_float() (in module baybe.utils.validation) NON_SHAP_EXPLAINERS (in module baybe.insights.shap) NonPredictiveRecommender (class in baybe.recommenders.pure.nonpredictive.base) nonstring_to_tuple() (in module baybe.utils.conversion) NoRecommendersLeftError normalize() (baybe.targets.numerical.NumericalTarget method) normalize_input_dtypes() (in module baybe.utils.dataframe) normalized_ramp() (baybe.targets.numerical.NumericalTarget class method) normalized_sigmoid() (baybe.targets.numerical.NumericalTarget class method) 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.campaign.Campaign.update_measurements parameter), [1] (baybe.utils.validation.validate_parameter_input 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.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] (baybe.campaign.Campaign attribute) (baybe.insights.shap.SHAPInsight.from_recommender 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.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.acquisition_values 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.utils.validation.validate_objective_input parameter), [1] Objective (class in baybe.objectives.base) objects (baybe.utils.dataframe.get_transform_objects parameter), [1] (baybe.utils.dataframe.normalize_input_dtypes parameter), [1] (baybe.utils.validation.validate_object_names 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] output_names (baybe.objectives.base.Objective property) (baybe.objectives.desirability.DesirabilityObjective property) (baybe.objectives.pareto.ParetoObjective property) (baybe.objectives.single.SingleTargetObjective property) outputscale_initial_value (baybe.kernels.composite.ScaleKernel attribute) outputscale_prior (baybe.kernels.composite.ScaleKernel attribute) P PAMClusteringRecommender (class in baybe.recommenders.pure.nonpredictive.clustering) parallel_runs (baybe.simulation.scenarios.simulate_scenarios parameter), [1] param (baybe.objectives.botorch.ChainedMCObjective.register_parameter parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_parameter parameter), [1] parameter (baybe.parameters.utils.activate_parameter parameter), [1] (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) parameter_names_in_cardinality_constraints (baybe.searchspace.continuous.SubspaceContinuous 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.constraints.validation.validate_cardinality_constraint_parameter_bounds parameter), [1] (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.utils.dataframe.add_parameter_noise parameter), [1] (baybe.utils.dataframe.create_fake_input parameter), [1] (baybe.utils.dataframe.fuzzy_row_match parameter), [1] (baybe.utils.validation.validate_parameter_input parameter), [1] parameters() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) ParetoObjective (class in baybe.objectives.pareto) PartialAcquisitionFunction (class in baybe.acquisition.partial) PATTERN (baybe.parameters.enum.SubstanceEncoding attribute) peak (baybe.transformations.basic.TriangularTransformation attribute) pending_experiments (baybe.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] (baybe.campaign.Campaign.acquisition_values parameter), [1] (baybe.campaign.Campaign.get_acquisition_function parameter), [1] (baybe.campaign.Campaign.get_surrogate parameter), [1] (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.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.acquisition_values 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) persistent (baybe.objectives.botorch.ChainedMCObjective.register_buffer parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_buffer parameter), [1] 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) plot() (baybe.insights.shap.SHAPInsight method) plot_type (baybe.insights.shap.SHAPInsight.plot parameter), [1] 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.targets.botorch.AffinePosteriorTransform.forward parameter), [1] posterior() (baybe.campaign.Campaign method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.composite.CompositeSurrogate 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) posterior_stats() (baybe.campaign.Campaign method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.composite.CompositeSurrogate 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) PosteriorMean (class in baybe.acquisition.acqfs) PosteriorStandardDeviation (class in baybe.acquisition.acqfs) PosteriorStatistic (in module baybe.surrogates.base) power (baybe.kernels.basic.PolynomialKernel attribute) power() (baybe.targets.numerical.NumericalTarget method) PowerTransformation (class in baybe.transformations.basic) pre_hooks (baybe.utils.basic.register_hooks parameter), [1] precision (baybe.utils.dataframe.pretty_print_df parameter), [1] predict() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) predictions (baybe.acquisition.utils.make_partitioning parameter), [1] prefix (baybe.objectives.botorch.ChainedMCObjective.named_buffers parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.named_modules parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.named_parameters parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.state_dict parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_buffers parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_modules parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_parameters parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.state_dict parameter), [1] (baybe.utils.chemistry.smiles_to_fingerprint_features parameter), [1] prepend (baybe.objectives.botorch.ChainedMCObjective.register_forward_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_forward_pre_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_full_backward_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_full_backward_pre_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_pre_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_full_backward_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_full_backward_pre_hook 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.qLogNoisyExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qLogNParEGO attribute) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement 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) qExpectedHypervolumeImprovement (class in baybe.acquisition.acqfs) qExpectedImprovement (class in baybe.acquisition.acqfs) qKnowledgeGradient (class in baybe.acquisition.acqfs) qLogExpectedHypervolumeImprovement (class in baybe.acquisition.acqfs) qLogExpectedImprovement (class in baybe.acquisition.acqfs) qLogNoisyExpectedHypervolumeImprovement (class in baybe.acquisition.acqfs) qLogNoisyExpectedImprovement (class in baybe.acquisition.acqfs) qLogNParEGO (class in baybe.acquisition.acqfs) qNegIntegratedPosteriorVariance (class in baybe.acquisition.acqfs) qNoisyExpectedHypervolumeImprovement (class in baybe.acquisition.acqfs) qNoisyExpectedImprovement (class in baybe.acquisition.acqfs) qPosteriorStandardDeviation (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.recommenders.pure.nonpredictive.sampling.FPSInitialization attribute) Random (baybe.utils.sampling_algorithms.DiscreteSamplingMethod attribute) random_seed (baybe.simulation.core.simulate_experiment parameter), [1] (baybe.simulation.scenarios.simulate_scenarios parameter), [1] random_state (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids parameter), [1] random_tie_break (baybe.recommenders.pure.nonpredictive.sampling.FPSRecommender attribute) (baybe.utils.sampling_algorithms.farthest_point_sampling 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.BaseSequentialMetaRecommender 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.insights.shap.SHAPInsight.from_recommender parameter), [1] (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) recurse (baybe.objectives.botorch.ChainedMCObjective.buffers parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.named_buffers parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.named_parameters parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.parameters parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.to_empty parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.buffers parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_buffers parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_parameters parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.parameters parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.to_empty parameter), [1] recursive (baybe.utils.basic.get_baseclasses parameter), [1] (baybe.utils.basic.get_subclasses parameter), [1] ref_point (baybe.acquisition.utils.make_partitioning parameter), [1] reference_point (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement attribute) refers_to() (in module baybe.utils.basic) register_backward_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_buffer() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_custom_architecture() (in module baybe.surrogates.custom) register_forward_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_forward_pre_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_full_backward_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_full_backward_pre_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_hooks() (in module baybe.utils.basic) register_load_state_dict_post_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_load_state_dict_pre_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_module() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_parameter() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_state_dict_post_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) register_state_dict_pre_hook() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) relative_threshold (baybe.constraints.continuous.ContinuousCardinalityConstraint attribute) remain_switched (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender attribute) remove_duplicate (baybe.objectives.botorch.ChainedMCObjective.named_buffers parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.named_modules parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.named_parameters parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_buffers parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_modules parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.named_parameters parameter), [1] replicate() (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) require_normalization (baybe.objectives.desirability.DesirabilityObjective attribute) requires_grad (baybe.objectives.botorch.ChainedMCObjective.requires_grad_ parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.requires_grad_ parameter), [1] requires_grad_() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) Returns (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.transform parameter), [1] 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 (baybe.objectives.botorch.ChainedMCObjective.forward parameter), [1] 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) scalarizer (baybe.objectives.desirability.DesirabilityObjective attribute) 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) scaling_bounds (baybe.searchspace.continuous.SubspaceContinuous property) (baybe.searchspace.core.SearchSpace property) (baybe.searchspace.discrete.SubspaceDiscrete property) scenarios (baybe.simulation.scenarios.simulate_scenarios parameter), [1] searchspace (baybe.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.get_integration_points parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] (baybe.campaign.Campaign attribute) (baybe.insights.shap.SHAPInsight.from_recommender 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.acquisition_values parameter), [1] (baybe.recommenders.pure.bayesian.base.BayesianRecommender.recommend parameter), [1] (baybe.recommenders.pure.bayesian.botorch.BotorchRecommender.acquisition_values 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) SearchSpaceMatchWarning 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.BaseSequentialMetaRecommender 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) 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_extra_state() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) set_output() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) set_params() (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids method) set_random_seed() (in module baybe.utils.random) set_submodule() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) set_to_none (baybe.objectives.botorch.ChainedMCObjective.zero_grad parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.zero_grad parameter), [1] set_X_pending() (baybe.acquisition.partial.PartialAcquisitionFunction method) SHAP_EXPLAINERS (in module baybe.insights.shap) SHAP_PLOTS (in module baybe.insights.shap) SHAPInsight (class in baybe.insights.shap) share_memory() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) shift (baybe.transformations.basic.AffineTransformation attribute) show (baybe.insights.shap.SHAPInsight.plot parameter), [1] sigma (baybe.priors.basic.SmoothedBoxPrior attribute) (baybe.targets.numerical.NumericalTarget.match_bell parameter), [1] (baybe.transformations.basic.BellTransformation attribute) SigmoidTransformation (class in baybe.transformations.basic) 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.conversion.to_string parameter), [1] SingleTargetObjective (class in baybe.objectives.single) SKLearnClusteringRecommender (class in baybe.recommenders.pure.nonpredictive.clustering) slope_left (baybe.transformations.basic.TwoSidedAffineTransformation attribute) slope_right (baybe.transformations.basic.TwoSidedAffineTransformation attribute) 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) specification (baybe.surrogates.validation.make_dict_validator parameter), [1] state (baybe.objectives.botorch.ChainedMCObjective.set_extra_state parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.set_extra_state parameter), [1] state_dict() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) stats (baybe.campaign.Campaign.posterior_stats parameter), [1] (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate.posterior_stats parameter), [1] (baybe.surrogates.base.IndependentGaussianSurrogate.posterior_stats parameter), [1] (baybe.surrogates.base.Surrogate.posterior_stats parameter), [1] (baybe.surrogates.custom.CustomONNXSurrogate.posterior_stats parameter), [1] (baybe.surrogates.gaussian_process.core.GaussianProcessSurrogate.posterior_stats parameter), [1] (baybe.surrogates.linear.BayesianLinearSurrogate.posterior_stats parameter), [1] (baybe.surrogates.naive.MeanPredictionSurrogate.posterior_stats parameter), [1] (baybe.surrogates.ngboost.NGBoostSurrogate.posterior_stats parameter), [1] (baybe.surrogates.random_forest.RandomForestSurrogate.posterior_stats parameter), [1] std_threshold (baybe.surrogates.utils.catch_constant_targets parameter), [1] steepness (baybe.transformations.basic.SigmoidTransformation attribute) str_to_acqf() (in module baybe.acquisition.utils) StreamingSequentialMetaRecommender (class in baybe.recommenders.meta.sequential) strict (baybe.objectives.botorch.ChainedMCObjective.set_submodule parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.set_submodule parameter), [1] (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.qExpectedHypervolumeImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.from_json parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.from_json parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.from_json parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.from_json parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.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.pareto.ParetoObjective.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.BaseSequentialMetaRecommender.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.composite.CompositeSurrogate.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.transformations.base.MonotonicTransformation.from_json parameter), [1] (baybe.transformations.base.Transformation.from_json parameter), [1] (baybe.transformations.basic.AbsoluteTransformation.from_json parameter), [1] (baybe.transformations.basic.AffineTransformation.from_json parameter), [1] (baybe.transformations.basic.BellTransformation.from_json parameter), [1] (baybe.transformations.basic.ClampingTransformation.from_json parameter), [1] (baybe.transformations.basic.CustomTransformation.from_json parameter), [1] (baybe.transformations.basic.ExponentialTransformation.from_json parameter), [1] (baybe.transformations.basic.IdentityTransformation.from_json parameter), [1] (baybe.transformations.basic.LogarithmicTransformation.from_json parameter), [1] (baybe.transformations.basic.PowerTransformation.from_json parameter), [1] (baybe.transformations.basic.SigmoidTransformation.from_json parameter), [1] (baybe.transformations.basic.TriangularTransformation.from_json parameter), [1] (baybe.transformations.basic.TwoSidedAffineTransformation.from_json parameter), [1] (baybe.transformations.composite.AdditiveTransformation.from_json parameter), [1] (baybe.transformations.composite.ChainedTransformation.from_json parameter), [1] (baybe.transformations.composite.MultiplicativeTransformation.from_json parameter), [1] (baybe.utils.interval.Interval.from_json parameter), [1] (baybe.utils.metadata.MeasurableMetadata.from_json parameter), [1] (baybe.utils.metadata.Metadata.from_json parameter), [1] strtobool() (in module baybe.utils.boolean) SubSelectionCondition (class in baybe.constraints.conditions) subspace_continuous (baybe.constraints.utils.is_cardinality_fulfilled parameter), [1] 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_multi_output (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.qExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qExpectedImprovement attribute) (baybe.acquisition.acqfs.qKnowledgeGradient attribute) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogExpectedImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qLogNParEGO attribute) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance attribute) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement attribute) (baybe.acquisition.acqfs.qNoisyExpectedImprovement attribute) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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) (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) supports_partial_measurements (baybe.objectives.base.Objective property) (baybe.objectives.desirability.DesirabilityObjective property) (baybe.objectives.pareto.ParetoObjective property) (baybe.objectives.single.SingleTargetObjective property) 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 (baybe.acquisition.acqfs.ExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.LogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorMean.evaluate parameter), [1] (baybe.acquisition.acqfs.PosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.ProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qKnowledgeGradient.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qLogNParEGO.evaluate parameter), [1] (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qNoisyExpectedImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qPosteriorStandardDeviation.evaluate parameter), [1] (baybe.acquisition.acqfs.qProbabilityOfImprovement.evaluate parameter), [1] (baybe.acquisition.acqfs.qSimpleRegret.evaluate parameter), [1] (baybe.acquisition.acqfs.qThompsonSampling.evaluate parameter), [1] (baybe.acquisition.acqfs.qUpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.acqfs.UpperConfidenceBound.evaluate parameter), [1] (baybe.acquisition.base.AcquisitionFunction.evaluate parameter), [1] (baybe.insights.shap.make_explainer_for_surrogate parameter), [1] 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) surrogates (baybe.surrogates.composite.CompositeSurrogate attribute) switch_after (baybe.recommenders.meta.sequential.TwoPhaseMetaRecommender attribute) T target (baybe.objectives.botorch.ChainedMCObjective.get_buffer parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.get_parameter parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.get_submodule parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.set_submodule parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.get_buffer parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.get_parameter parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.get_submodule parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.set_submodule parameter), [1] (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) target_index (baybe.insights.shap.SHAPInsight.explain_target parameter), [1] (baybe.insights.shap.SHAPInsight.plot parameter), [1] targets (baybe.campaign.Campaign property) (baybe.objectives.base.Objective property) (baybe.objectives.desirability.DesirabilityObjective property) (baybe.objectives.pareto.ParetoObjective property) (baybe.objectives.single.SingleTargetObjective property) (baybe.simulation.lookup.look_up_targets parameter), [1] (baybe.utils.dataframe.add_fake_measurements parameter), [1] (baybe.utils.dataframe.create_fake_input parameter), [1] (baybe.utils.validation.validate_target_input parameter), [1] task_idx (baybe.searchspace.core.SearchSpace property) TaskParameter (class in baybe.parameters.categorical) temporary_seed() (in module baybe.utils.random) tensor (baybe.objectives.botorch.ChainedMCObjective.register_buffer parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.to parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_buffer parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.to parameter), [1] threshold (baybe.constraints.conditions.ThresholdCondition attribute) (baybe.utils.dataframe.df_uncorrelated_features parameter), [1] ThresholdCondition (class in baybe.constraints.conditions) thresholds (baybe.parameters.utils.activate_parameter parameter), [1] to() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) 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.qExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qLogNParEGO method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.objectives.base.Objective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.pareto.ParetoObjective method) (baybe.objectives.single.SingleTargetObjective method) (baybe.surrogates.bandit.BetaBernoulliMultiArmedBanditSurrogate method) (baybe.surrogates.base.IndependentGaussianSurrogate method) (baybe.surrogates.base.Surrogate method) (baybe.surrogates.base.SurrogateProtocol method) (baybe.surrogates.composite.CompositeSurrogate 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_botorch_objective() (baybe.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) to_botorch_posterior_transform() (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.IdentityTransformation 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.qExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qLogNParEGO method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.pareto.ParetoObjective 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.BaseSequentialMetaRecommender 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.composite.CompositeSurrogate 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.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) (baybe.utils.interval.Interval method) (baybe.utils.metadata.MeasurableMetadata method) (baybe.utils.metadata.Metadata method) to_empty() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform 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.qExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qExpectedImprovement method) (baybe.acquisition.acqfs.qKnowledgeGradient method) (baybe.acquisition.acqfs.qLogExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogExpectedImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qLogNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qLogNParEGO method) (baybe.acquisition.acqfs.qNegIntegratedPosteriorVariance method) (baybe.acquisition.acqfs.qNoisyExpectedHypervolumeImprovement method) (baybe.acquisition.acqfs.qNoisyExpectedImprovement method) (baybe.acquisition.acqfs.qPosteriorStandardDeviation 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.pareto.ParetoObjective 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.BaseSequentialMetaRecommender 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.composite.CompositeSurrogate 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.transformations.base.MonotonicTransformation method) (baybe.transformations.base.Transformation method) (baybe.transformations.basic.AbsoluteTransformation method) (baybe.transformations.basic.AffineTransformation method) (baybe.transformations.basic.BellTransformation method) (baybe.transformations.basic.ClampingTransformation method) (baybe.transformations.basic.CustomTransformation method) (baybe.transformations.basic.ExponentialTransformation method) (baybe.transformations.basic.IdentityTransformation method) (baybe.transformations.basic.LogarithmicTransformation method) (baybe.transformations.basic.PowerTransformation method) (baybe.transformations.basic.SigmoidTransformation method) (baybe.transformations.basic.TriangularTransformation method) (baybe.transformations.basic.TwoSidedAffineTransformation method) (baybe.transformations.composite.AdditiveTransformation method) (baybe.transformations.composite.ChainedTransformation method) (baybe.transformations.composite.MultiplicativeTransformation method) (baybe.utils.interval.Interval method) (baybe.utils.metadata.MeasurableMetadata method) (baybe.utils.metadata.Metadata method) to_keep (baybe.utils.dataframe.filter_df parameter), [1] to_kernel_factory() (in module baybe.surrogates.gaussian_process.kernel_factory) to_metadata() (in module baybe.utils.metadata) 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.conversion) 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) train() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) transform (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.set_output parameter), [1] transform() (baybe.objectives.base.Objective method) (baybe.objectives.desirability.DesirabilityObjective method) (baybe.objectives.pareto.ParetoObjective 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.clustering_algorithms.third_party.kmedoids.KMedoids method) (baybe.utils.scaling.ColumnTransformer method) transform_target_columns() (in module baybe.utils.dataframe) transformation (baybe.targets.numerical.NumericalTarget attribute) (baybe.targets.numerical.NumericalTarget.from_legacy_interface parameter), [1] (baybe.targets.numerical.NumericalTarget.from_modern_interface parameter), [1] Transformation (class in baybe.transformations.base) transformations (baybe.transformations.composite.AdditiveTransformation attribute) (baybe.transformations.composite.ChainedTransformation attribute) (baybe.transformations.composite.MultiplicativeTransformation attribute) (baybe.transformations.utils.compress_transformations parameter), [1] TriangularTransformation (class in baybe.transformations.basic) TwoPhaseMetaRecommender (class in baybe.recommenders.meta.sequential) TwoSidedAffineTransformation (class in baybe.transformations.basic) type (baybe.searchspace.core.SearchSpace property) type() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) type_validation_converter (in module baybe.surrogates.validation) U UncertainBool (class in baybe.utils.basic) UnidentifiedSubclassError unit (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.targets.base.Target property) (baybe.targets.binary.BinaryTarget property) (baybe.targets.numerical.NumericalTarget property) (baybe.utils.metadata.MeasurableMetadata attribute) UnmatchedAttributeError UNSPECIFIED (in module baybe.utils.basic) UnspecifiedType (class in baybe.utils.basic) unstructure_with_type() (in module baybe.serialization.core) UnusedObjectWarning update_measurements() (baybe.campaign.Campaign method) upper (baybe.utils.interval.Interval attribute) upper_threshold (baybe.parameters.utils.is_inactive parameter), [1] UpperConfidenceBound (class in baybe.acquisition.acqfs) use_comp_rep (baybe.insights.shap.make_explainer_for_surrogate parameter), [1] (baybe.insights.shap.SHAPInsight.from_campaign parameter), [1] (baybe.insights.shap.SHAPInsight.from_recommender parameter), [1] 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_constraint_parameter_bounds() (in module baybe.constraints.validation) 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_object_names() (in module baybe.utils.validation) validate_objective_input() (in module baybe.utils.validation) validate_parameter_input() (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_target_input() (in module baybe.utils.validation) validate_target_names() (in module baybe.objectives.validation) validate_unique_values() (in module baybe.parameters.validation) validator (baybe.constraints.discrete.DiscreteCustomConstraint attribute) value (baybe.utils.conversion.fraction_to_float parameter), [1] (baybe.utils.metadata.to_metadata parameter), [1] values (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) WHIM (baybe.parameters.enum.SubstanceEncoding attribute) width (baybe.targets.numerical.NumericalTarget.match_triangular parameter), [1] with_kwargs (baybe.objectives.botorch.ChainedMCObjective.register_forward_hook parameter), [1] (baybe.objectives.botorch.ChainedMCObjective.register_forward_pre_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_hook parameter), [1] (baybe.targets.botorch.AffinePosteriorTransform.register_forward_pre_hook parameter), [1] X X (baybe.objectives.botorch.ChainedMCObjective.forward parameter), [1] x (baybe.parameters.utils.is_inactive parameter), [1] X (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit_predict parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit_transform parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.predict parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.transform parameter), [1] x (baybe.utils.numerical.closer_element parameter), [1] X_new (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.transform parameter), [1] X_pending (baybe.acquisition.partial.PartialAcquisitionFunction.set_X_pending parameter), [1] xpu() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method) Y Y (baybe.targets.botorch.AffinePosteriorTransform.evaluate parameter), [1] y (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit_predict parameter), [1] (baybe.utils.clustering_algorithms.third_party.kmedoids.KMedoids.fit_transform parameter), [1] (baybe.utils.numerical.closer_element parameter), [1] Z zero_grad() (baybe.objectives.botorch.ChainedMCObjective method) (baybe.targets.botorch.AffinePosteriorTransform method)