Hide navigation sidebar

Hide table of contents sidebar

Skip to content

You are not viewing the documentation of the stable version.

Toggle site navigation sidebar

BayBE documentation

Toggle table of contents sidebar

Version: latest

Documentation

Readme
User Guide
Toggle navigation of User Guide
Examples
Toggle navigation of Examples
- Basics
  Toggle navigation of Basics
  - Recommenders
  - Campaign
- Searchspaces
  Toggle navigation of Searchspaces
- Constraints Discrete
  Toggle navigation of Constraints Discrete
- Constraints Continuous
  Toggle navigation of Constraints Continuous
  - Hybrid Space
  - Linear
- Multi Target
  Toggle navigation of Multi Target
  - Desirability
- Serialization
  Toggle navigation of Serialization
- Custom Surrogates
  Toggle navigation of Custom Surrogates
  - Custom Pretrained
  - Surrogate Params
- Transfer Learning
  Toggle navigation of Transfer Learning
  - Backtesting
  - Basic Transfer Learning
- Custom Hooks
  Toggle navigation of Custom Hooks
- Multi Armed Bandit
  Toggle navigation of Multi Armed Bandit
  - Bernoulli Multi Armed Bandit
- Mixtures
  Toggle navigation of Mixtures
  - Slot Based
  - Traditional
- Backtesting
  Toggle navigation of Backtesting

baybe
Toggle navigation of baybe
- baybe.acquisition
  Toggle navigation of baybe.acquisition
  - baybe.acquisition.acqfs
    Toggle navigation of baybe.acquisition.acqfs
  - baybe.acquisition.base
    Toggle navigation of baybe.acquisition.base
    - AcquisitionFunction
  - baybe.acquisition.partial
    Toggle navigation of baybe.acquisition.partial
    - PartialAcquisitionFunction
  - baybe.acquisition.utils
    Toggle navigation of baybe.acquisition.utils
    - baybe.acquisition.utils.convert_acqf
    - baybe.acquisition.utils.str_to_acqf
- baybe.campaign
  Toggle navigation of baybe.campaign
  - Campaign
- baybe.constraints
  Toggle navigation of baybe.constraints
  - baybe.constraints.base
    Toggle navigation of baybe.constraints.base
  - baybe.constraints.conditions
    Toggle navigation of baybe.constraints.conditions
  - baybe.constraints.continuous
    Toggle navigation of baybe.constraints.continuous
    - ContinuousCardinalityConstraint
    - ContinuousLinearConstraint
  - baybe.constraints.deprecation
    Toggle navigation of baybe.constraints.deprecation
  - baybe.constraints.discrete
    Toggle navigation of baybe.constraints.discrete
  - baybe.constraints.validation
    Toggle navigation of baybe.constraints.validation
    - baybe.constraints.validation.validate_cardinality_constraints_are_nonoverlapping
    - baybe.constraints.validation.validate_constraints
- baybe.exceptions
  Toggle navigation of baybe.exceptions
- baybe.kernels
  Toggle navigation of baybe.kernels
  - baybe.kernels.base
    Toggle navigation of baybe.kernels.base
  - baybe.kernels.basic
    Toggle navigation of baybe.kernels.basic
  - baybe.kernels.composite
    Toggle navigation of baybe.kernels.composite
- baybe.objective
  Toggle navigation of baybe.objective
  - baybe.objective.Objective
- baybe.objectives
  Toggle navigation of baybe.objectives
  - baybe.objectives.base
    Toggle navigation of baybe.objectives.base
    - baybe.objectives.base.to_objective
    - Objective
  - baybe.objectives.deprecation
    Toggle navigation of baybe.objectives.deprecation
    - baybe.objectives.deprecation.structure_objective
  - baybe.objectives.desirability
    Toggle navigation of baybe.objectives.desirability
    - baybe.objectives.desirability.scalarize
    - DesirabilityObjective
  - baybe.objectives.enum
    Toggle navigation of baybe.objectives.enum
    - Scalarizer
  - baybe.objectives.single
    Toggle navigation of baybe.objectives.single
    - SingleTargetObjective
- baybe.parameters
  Toggle navigation of baybe.parameters
  - baybe.parameters.base
    Toggle navigation of baybe.parameters.base
  - baybe.parameters.categorical
    Toggle navigation of baybe.parameters.categorical
    - CategoricalParameter
    - TaskParameter
  - baybe.parameters.custom
    Toggle navigation of baybe.parameters.custom
    - CustomDiscreteParameter
  - baybe.parameters.enum
    Toggle navigation of baybe.parameters.enum
  - baybe.parameters.numerical
    Toggle navigation of baybe.parameters.numerical
    - NumericalContinuousParameter
    - NumericalDiscreteParameter
  - baybe.parameters.substance
    Toggle navigation of baybe.parameters.substance
    - baybe.parameters.substance.Smiles
    - SubstanceParameter
  - baybe.parameters.utils
    Toggle navigation of baybe.parameters.utils
    - baybe.parameters.utils.get_parameters_from_dataframe
    - baybe.parameters.utils.sort_parameters
  - baybe.parameters.validation
    Toggle navigation of baybe.parameters.validation
- baybe.priors
  Toggle navigation of baybe.priors
  - baybe.priors.base
    Toggle navigation of baybe.priors.base
    - Prior
  - baybe.priors.basic
    Toggle navigation of baybe.priors.basic
- baybe.recommenders
  Toggle navigation of baybe.recommenders
  - baybe.recommenders.base
    Toggle navigation of baybe.recommenders.base
    - RecommenderProtocol
  - baybe.recommenders.meta
    Toggle navigation of baybe.recommenders.meta
    - baybe.recommenders.meta.base
      Toggle navigation of baybe.recommenders.meta.base
      - MetaRecommender
    - baybe.recommenders.meta.sequential
      Toggle navigation of baybe.recommenders.meta.sequential
  - baybe.recommenders.naive
    Toggle navigation of baybe.recommenders.naive
    - NaiveHybridSpaceRecommender
  - baybe.recommenders.pure
    Toggle navigation of baybe.recommenders.pure
    - baybe.recommenders.pure.base
      Toggle navigation of baybe.recommenders.pure.base
      - PureRecommender
    - baybe.recommenders.pure.bayesian
      Toggle navigation of baybe.recommenders.pure.bayesian
      - baybe.recommenders.pure.bayesian.base
        Toggle navigation of baybe.recommenders.pure.bayesian.base
        
        BayesianRecommender
      - baybe.recommenders.pure.bayesian.botorch
        Toggle navigation of baybe.recommenders.pure.bayesian.botorch
        
        BotorchRecommender
      - baybe.recommenders.pure.bayesian.sequential_greedy
        Toggle navigation of baybe.recommenders.pure.bayesian.sequential_greedy
        
        baybe.recommenders.pure.bayesian.sequential_greedy.SequentialGreedyRecommender
    - baybe.recommenders.pure.nonpredictive
      Toggle navigation of baybe.recommenders.pure.nonpredictive
      - baybe.recommenders.pure.nonpredictive.base
        Toggle navigation of baybe.recommenders.pure.nonpredictive.base
        
        NonPredictiveRecommender
      - baybe.recommenders.pure.nonpredictive.clustering
        Toggle navigation of baybe.recommenders.pure.nonpredictive.clustering
        
        GaussianMixtureClusteringRecommender
        
        KMeansClusteringRecommender
        
        PAMClusteringRecommender
        
        SKLearnClusteringRecommender
      - baybe.recommenders.pure.nonpredictive.sampling
        Toggle navigation of baybe.recommenders.pure.nonpredictive.sampling
        
        FPSRecommender
        
        RandomRecommender
- baybe.searchspace
  Toggle navigation of baybe.searchspace
  - baybe.searchspace.continuous
    Toggle navigation of baybe.searchspace.continuous
    - SubspaceContinuous
  - baybe.searchspace.core
    Toggle navigation of baybe.searchspace.core
  - baybe.searchspace.discrete
    Toggle navigation of baybe.searchspace.discrete
  - baybe.searchspace.validation
    Toggle navigation of baybe.searchspace.validation
- baybe.serialization
  Toggle navigation of baybe.serialization
  - baybe.serialization.core
    Toggle navigation of baybe.serialization.core
  - baybe.serialization.mixin
    Toggle navigation of baybe.serialization.mixin
    - SerialMixin
  - baybe.serialization.utils
    Toggle navigation of baybe.serialization.utils
    - baybe.serialization.utils.deserialize_dataframe
    - baybe.serialization.utils.serialize_dataframe
- baybe.simulation
  Toggle navigation of baybe.simulation
  - baybe.simulation.core
    Toggle navigation of baybe.simulation.core
    - baybe.simulation.core.simulate_experiment
  - baybe.simulation.lookup
    Toggle navigation of baybe.simulation.lookup
    - baybe.simulation.lookup.look_up_targets
  - baybe.simulation.scenarios
    Toggle navigation of baybe.simulation.scenarios
    - baybe.simulation.scenarios.simulate_scenarios
  - baybe.simulation.transfer_learning
    Toggle navigation of baybe.simulation.transfer_learning
    - baybe.simulation.transfer_learning.simulate_transfer_learning
- baybe.surrogates
  Toggle navigation of baybe.surrogates
  - baybe.surrogates.bandit
    Toggle navigation of baybe.surrogates.bandit
    - BetaBernoulliMultiArmedBanditSurrogate
  - baybe.surrogates.base
    Toggle navigation of baybe.surrogates.base
  - baybe.surrogates.custom
    Toggle navigation of baybe.surrogates.custom
    - baybe.surrogates.custom.register_custom_architecture
    - CustomONNXSurrogate
  - baybe.surrogates.gaussian_process
    Toggle navigation of baybe.surrogates.gaussian_process
    - baybe.surrogates.gaussian_process.core
      Toggle navigation of baybe.surrogates.gaussian_process.core
      - GaussianProcessSurrogate
    - baybe.surrogates.gaussian_process.kernel_factory
      Toggle navigation of baybe.surrogates.gaussian_process.kernel_factory
    - baybe.surrogates.gaussian_process.presets
      Toggle navigation of baybe.surrogates.gaussian_process.presets
      - baybe.surrogates.gaussian_process.presets.core
        Toggle navigation of baybe.surrogates.gaussian_process.presets.core
        
        baybe.surrogates.gaussian_process.presets.core.make_gp_from_preset
        
        GaussianProcessPreset
      - baybe.surrogates.gaussian_process.presets.default
        Toggle navigation of baybe.surrogates.gaussian_process.presets.default
        
        DefaultKernelFactory
      - baybe.surrogates.gaussian_process.presets.edbo
        Toggle navigation of baybe.surrogates.gaussian_process.presets.edbo
        
        EDBOKernelFactory
  - baybe.surrogates.linear
    Toggle navigation of baybe.surrogates.linear
    - BayesianLinearSurrogate
  - baybe.surrogates.naive
    Toggle navigation of baybe.surrogates.naive
    - MeanPredictionSurrogate
  - baybe.surrogates.ngboost
    Toggle navigation of baybe.surrogates.ngboost
    - NGBoostSurrogate
  - baybe.surrogates.random_forest
    Toggle navigation of baybe.surrogates.random_forest
    - RandomForestSurrogate
  - baybe.surrogates.utils
    Toggle navigation of baybe.surrogates.utils
  - baybe.surrogates.validation
    Toggle navigation of baybe.surrogates.validation
    - baybe.surrogates.validation.get_model_params_validator
    - baybe.surrogates.validation.validate_custom_architecture_cls
- baybe.targets
  Toggle navigation of baybe.targets
  - baybe.targets.base
    Toggle navigation of baybe.targets.base
    - Target
  - baybe.targets.binary
    Toggle navigation of baybe.targets.binary
    - baybe.targets.binary.ChoiceValue
    - BinaryTarget
  - baybe.targets.enum
    Toggle navigation of baybe.targets.enum
    - TargetMode
    - TargetTransformation
  - baybe.targets.numerical
    Toggle navigation of baybe.targets.numerical
    - NumericalTarget
  - baybe.targets.transforms
    Toggle navigation of baybe.targets.transforms
- baybe.telemetry
  Toggle navigation of baybe.telemetry
- baybe.utils
  Toggle navigation of baybe.utils
  - baybe.utils.augmentation
    Toggle navigation of baybe.utils.augmentation
    - baybe.utils.augmentation.df_apply_dependency_augmentation
    - baybe.utils.augmentation.df_apply_permutation_augmentation
  - baybe.utils.basic
    Toggle navigation of baybe.utils.basic
  - baybe.utils.boolean
    Toggle navigation of baybe.utils.boolean
  - baybe.utils.chemistry
    Toggle navigation of baybe.utils.chemistry
  - baybe.utils.conversion
    Toggle navigation of baybe.utils.conversion
    - baybe.utils.conversion.fraction_to_float
    - baybe.utils.conversion.nonstring_to_tuple
  - baybe.utils.dataframe
    Toggle navigation of baybe.utils.dataframe
  - baybe.utils.interval
    Toggle navigation of baybe.utils.interval
  - baybe.utils.memory
    Toggle navigation of baybe.utils.memory
    - baybe.utils.memory.bytes_to_human_readable
  - baybe.utils.numerical
    Toggle navigation of baybe.utils.numerical
  - baybe.utils.plotting
    Toggle navigation of baybe.utils.plotting
  - baybe.utils.random
    Toggle navigation of baybe.utils.random
    - baybe.utils.random.set_random_seed
    - baybe.utils.random.temporary_seed
  - baybe.utils.sampling_algorithms
    Toggle navigation of baybe.utils.sampling_algorithms
  - baybe.utils.scaling
    Toggle navigation of baybe.utils.scaling
    - ColumnTransformer
  - baybe.utils.torch
    Toggle navigation of baybe.utils.torch
    - baybe.utils.torch.VARNAME_TORCH_USE_SINGLE_PRECISION
    - baybe.utils.torch.DTypeFloatTorch
  - baybe.utils.validation
    Toggle navigation of baybe.utils.validation

Misc

Contribute
Contributors
Known Issues
Changelog
Github
License

Toggle table of contents sidebar

Searchspaces¶

These examples demonstrate various ways to configure Search Spaces.

Hybrid Space
Discrete Space
Continuous Space

Example for using synthetic test functions in hybrid spaces

Basic example for using BayBE

Copyright © 2022-2024 Merck KGaA, Darmstadt, Germany and/or its affiliates. All rights reserved.

Made with Sphinx and @pradyunsg's Furo