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BayBE documentation

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baybe
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- baybe.acquisition
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- baybe.campaign
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  - Campaign
- baybe.constraints
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  - baybe.constraints.base
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  - baybe.constraints.conditions
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  - baybe.constraints.continuous
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    - ContinuousLinearEqualityConstraint
    - ContinuousLinearInequalityConstraint
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    - baybe.constraints.validation.validate_constraints
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  - Objective
- baybe.parameters
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  - baybe.parameters.categorical
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    - CategoricalParameter
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    - CustomDiscreteParameter
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    - NumericalContinuousParameter
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    - baybe.parameters.substance.Smiles
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      - PureRecommender
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        BayesianRecommender
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        SequentialGreedyRecommender
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        NonPredictiveRecommender
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        GaussianMixtureClusteringRecommender
        
        KMeansClusteringRecommender
        
        PAMClusteringRecommender
        
        SKLearnClusteringRecommender
      - baybe.recommenders.pure.nonpredictive.sampling
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        FPSRecommender
        
        RandomRecommender
- baybe.scaler
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- baybe.searchspace
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    - SubspaceContinuous
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- baybe.simulation
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- baybe.strategies
- baybe.surrogates
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    - MeanPredictionSurrogate
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  - baybe.surrogates.validation
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    - baybe.surrogates.validation.get_model_params_validator
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- baybe.targets
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  - baybe.targets.base
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    - Target
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- baybe.telemetry
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User Guide
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Examples
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- Basics
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  - Campaign
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- Searchspaces
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- Constraints Discrete
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- Transfer Learning
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  - Backtesting
  - Basic Transfer Learning
- Backtesting
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baybe.parameters.substance.Smiles¶

baybe.parameters.substance.Smiles¶: Type alias for SMILES strings.

SubstanceParameter

baybe.parameters.substance

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baybe.parameters.substance.Smiles
- Smiles