Asynchronous Workflows

Asynchronous workflows describe situations where the loop between measurement and recommendation is more complex and needs to incorporate various other aspects. These could for instance be:

• Distributed workflows: When recommendations are distributed across several operators, e.g. at different locations or in several reactors, some experiments might have been started, but are not ready when the next batch of recommendations is requested. Without further consideration, the algorithm would be likely to recommend the pending experiments again (since they were and still are considered most promising), as it is unaware they were already started.

• Partial targets: When dealing with multiple targets that require very different amounts of time to measure, the targets of previously recommended points might only be partially available when requesting the next batch of recommendations. Still, these partial experiments should ideally be considered when generating the recommendations.

With pending experiments we mean experiments whose measurement process has been started, but not yet completed by time of triggering the next set of recommendations – this is typically the case when at least one of the configured targets has not yet been measured.

There are two levels of dealing with such situations:

1. Marking experiments as pending: If an experiment is not completed (meaning at least one target is not yet measured), its data cannot be added as a regular measurement. However, it can be marked as pending via pending_experiments in recommend.

2. Adding partial results: If an experiment is partially completed (meaning at least one target has been measured), we can already update the model with the available information by adding a partial measurement.

Marking Experiments as Pending

To avoid repeated recommendations in the above scenario, BayBE provides the pending_experiments keyword. It is available wherever recommendations can be requested, i.e. Campaign.recommend or RecommenderProtocol.recommend.

Supported Acquisition Functions

pending_experiments is only supported by Monte Carlo (MC) acquisition functions, i.e. the ones that start with a q in their name. Attempting to use a non-MC acquisition function with pending_experiments will result in an IncompatibleAcquisitionFunctionError.

Supported Recommenders

For technical reasons, not every recommender is able to make use of pending_experiments. For instance, BotorchRecommender takes all pending experiments into account, even if they do not match exactly with points in the search space. By contrast, Non-predictive recommenders like SKLearnClusteringRecommenders, RandomRecommender or FPSRecommender do not consider pending_experiments at all and raise an UnusedObjectWarning when such points are passed.

Akin to measurements or recommendations, pending_experiments is a dataframe in experimental representation. In the following example, we get a set of recommendations, add results for half of them, and start the next recommendation, marking the other half pending:

from baybe.utils.dataframe import add_fake_measurements

# Get a set of 10 recommendation
rec = campaign.recommend(batch_size=10)

# Split recommendations into two parts
rec_finished = rec.iloc[:5]
rec_pending = rec.iloc[5:]

# Add target measurements to the finished part. Here we add fake results
add_fake_measurements(rec_finished, campaign.targets)
campaign.add_measurements(rec_finished)

# Get the next set of recommendations, incorporating the still unfinished experiments.
# These will not include the experiments marked as pending again.
rec_next = campaign.recommend(10, pending_experiments=rec_pending)

Adding Partial Results

A partial result is possible if you have multiple targets, but only measured the outcome for some of those. This is a common occurrence, especially if the different target measurements correspond to experiments that differ in complexity or duration.

As a simple example, consider a campaign with medical background aimed at creating a drug formulation. Typically, there are quick initial analytics performed on the formulation, followed by in vitro experiments followed by mouse in vivo experiments. Without the ability to use partial measurements, you would have to wait until the slow mouse experiment for a given recommendation is measured until you could utilize any of the other (faster) experimental outcomes for that recommendation. Furthermore, if the fast measurements are already unpromising, the slower target measurements are possibly never performed at all.

In BayBE, you can leverage results even if they are only partial. This is indicated by setting the corresponding target measurement value to NaN. There are several ways to indicate this, e.g.:

• numpy.nan

• pandas.NA

• None

• float("nan")

Let us consider this 3-batch of recommendations, assuming we need to measure “Target_1”, “Target_2” and “Target_3”:

import numpy as np
import pandas as pd

rec = campaign.recommend(batch_size=3)
# Resetting the index to have easier access via .loc later
measurements = rec.reset_index(drop=True)

# Add measurement results
measurements.loc[0, "Target_1"] = 10.3
measurements.loc[0, "Target_2"] = 0.5
measurements.loc[0, "Target_3"] = 11.1

measurements.loc[1, "Target_1"] = 7.1
measurements.loc[1, "Target_2"] = np.nan  # not measured yet
measurements.loc[1, "Target_3"] = 12.2

measurements.loc[2, "Target_1"] = 11.4
measurements.loc[2, "Target_2"] = pd.NA  # not measured yet
measurements.loc[2, "Target_3"] = None  # not measured yet

measurements

# Proceed with campaign.add_measurements ...

Param_1	Param_2	…	Target_1	Target_2	Target_3
on	1.1	…	10.3	0.5	11.1
on	3.8	…	7.1	NaN	12.2
off	2.9	…	11.4	NaN	NaN

Internally, the incomplete rows are dropped when fitting a surrogate model for each target. If you use an unsupported surrogate model, an error will be thrown at runtime.

Limitations

The described method only works if the surrogate model uses a separate data basis for each target. This is e.g. the case if you use the CompositeSurrogate to enable multi-output modeling required by the ParetoObjective. For details, see multi-output modeling.

The DesirabilityObjective does not currently utilize multi-output models and hence does not support partial results.