Surrogates¶
Surrogate models are used to model and estimate the unknown objective function of the
DoE campaign. BayBE offers a diverse array of surrogate models, while also allowing for
the utilization of custom models. All surrogate models are based upon the general
Surrogate
class. Some models even support transfer
learning, as indicated by the supports_transfer_learning
attribute.
Available Models¶
BayBE provides a comprehensive selection of surrogate models, empowering you to choose the most suitable option for your specific needs. The following surrogate models are available within BayBE:
Multi-output Modeling¶
Depending on the use case at hand, it may be necessary to model multiple output
variables simultaneously. However, not all surrogate types natively provide (joint)
predictive distributions for more than one variable, as indicated by their
supports_multi_output
attribute.
In multi-output contexts, it may therefore be necessary to assemble several
single-output surrogates into a composite model to build a joint predictive model from
independent components for each output. BayBE provides two convenient mechanisms to
achieve this, both built upon the
CompositeSurrogate
class:
Surrogate Replication¶
The simplest way to construct a multi-output surrogate is to replicate a given single-output model architecture for each of the existing output dimensions.
To replicate a given surrogate, you can either call its
replicate()
method or use the
CompositeSurrogate.from_replication()
convenience constructor:
from baybe.surrogates import CompositeSurrogate, GaussianProcessSurrogate
composite_a = GaussianProcessSurrogate().replicate()
composite_b = CompositeSurrogate.from_replication(GaussianProcessSurrogate())
assert composite_a == composite_b
However, there are very few cases where such an explicit conversion is required. Because using a single-output surrogate model in a multi-output context would trivially fail, and because BayBE cares deeply about its users’ lives, it automatically performs this conversion for you behind the scenes:
Auto-Replication
When using a single-output surrogate model in a multi-output context, BayBE automatically replicates the surrogate on the fly.
The consequence of the above is that you can use the same model object regardless of the modeling context and its multi-output capabilities.
There is one notable exception where an explicit replication may still make sense: if you want to bypass the existing multi-output mechanics of a surrogate that is inherently multi-output compatible.
Composite Surrogates¶
An alternative to surrogate replication is to manually assemble your
CompositeSurrogate
. This can be useful if you want
to
use the same model architecture but with different settings for each output or
use different architectures for the outputs to begin with.
from baybe.surrogates import (
CompositeSurrogate,
GaussianProcessSurrogate,
RandomForestSurrogate,
)
surrogate = CompositeSurrogate(
{
"target_a": GaussianProcessSurrogate(),
"target_b": RandomForestSurrogate(),
}
)
A noticeable difference to the replication approach is that manual assembly requires the exact set of target variables to be known at the time the object is created.
Extracting the Model for Advanced Study¶
In principle, the surrogate model does not need to be a persistent object during Bayesian optimization since each iteration performs a new fit anyway. However, for advanced study, such as investigating the posterior predictions, acquisition functions or feature importance, it can be useful to directly extract the current surrogate model.
For this, BayBE provides the get_surrogate
method, which is available for the
Campaign
or for
recommenders.
Below an example of how to utilize this in conjunction with the popular SHAP package:
# Assuming we already have a campaign created and measurements added
data = campaign.measurements[[p.name for p in campaign.parameters]]
model = lambda x: campaign.get_surrogate().posterior(x).mean
# Apply SHAP
explainer = shap.Explainer(model, data)
shap_values = explainer(data)
shap.plots.bar(shap_values)
Current Scalarization Limitations
Currently, get_surrogate
always returns the surrogate model with respect to the
transformed target(s) / objective. This means that if you are using a
SingleTargetObjective
with a transformed target or a DesirabilityObjective
, the
model’s output will correspond to the transformed quantities and not the original
untransformed target(s). If you are using the model for subsequent analysis this should
be kept in mind.
Using Custom Models¶
BayBE goes one step further by allowing you to incorporate custom models based on the ONNX architecture. Note however that these cannot be retrained. For a detailed explanation on using custom models, refer to the comprehensive examples provided in the corresponding example folder.